#METABOLOMICS WORKBENCH anderbra_20230602_132127 DATATRACK_ID:4060 STUDY_ID:ST002977 ANALYSIS_ID:AN004888 PROJECT_ID:PR001853
VERSION 1
CREATED_ON November 16, 2023, 9:14 am
#PROJECT
PR:PROJECT_TITLE Offline Two-dimensional Liquid Chromatography-Mass Spectrometry for Deep
PR:PROJECT_TITLE Annotation of the Fecal Metabolome following Fecal Microbiota Transplant
PR:PROJECT_SUMMARY In this study, we describe a novel experimental strategy using multidimensional
PR:PROJECT_SUMMARY chromatography to facilitate compound identification in untargeted metabolomics.
PR:PROJECT_SUMMARY Pooled fecal metabolite extract samples were fractionated using an offline
PR:PROJECT_SUMMARY semi-preparative liquid chromatography. The resulting fractions were analyzed by
PR:PROJECT_SUMMARY an orthogonal LC-MS/MS method, and the data were searched against commercial,
PR:PROJECT_SUMMARY public and local spectral libraries. Multidimensional chromatography yielded
PR:PROJECT_SUMMARY more than a 3-fold improvement in identified compounds compared to the typical
PR:PROJECT_SUMMARY single-dimensional LC-MS/MS approach, and successfully identified several rare
PR:PROJECT_SUMMARY and novel compounds including atypical conjugated bile acid species. Most
PR:PROJECT_SUMMARY features identified by the new approach could be matched to features that were
PR:PROJECT_SUMMARY detectable, but not identifiable, in the original single-dimensional data. An
PR:PROJECT_SUMMARY evaluation of this approach in the context of patients with recurrent
PR:PROJECT_SUMMARY Clostridioides difficile infection receiving fecal microbiota transplants is
PR:PROJECT_SUMMARY also included. Overall, our approach represents a powerful strategy for deeper
PR:PROJECT_SUMMARY annotation of the metabolome that can be implemented with common
PR:PROJECT_SUMMARY commercially-available instrumentation, and should be applicable to any dataset
PR:PROJECT_SUMMARY requiring deeper annotation of the metabolome.
PR:INSTITUTE University of Michigan
PR:DEPARTMENT Michigan Compound Identification Development Core
PR:LAST_NAME Anderson
PR:FIRST_NAME Brady
PR:ADDRESS 1000 Wall St, Ann Arbor, MI 48105
PR:EMAIL anderbra@umich.edu
PR:PHONE 734-232-8177
PR:FUNDING_SOURCE NIH U2CES030164 and P41-GM108538
PR:PUBLICATIONS Publication to come later
PR:CONTRIBUTORS Alexander Raskind, Rylan Hissong, Michael K. Dougherty, Sarah K. McGill, Ajay
PR:CONTRIBUTORS Gulati, Casey M. Theriot, Robert T. Kennedy, Charles R. Evans
#STUDY
ST:STUDY_TITLE Offline Two-dimensional Liquid Chromatography-Mass Spectrometry for Deep
ST:STUDY_TITLE Annotation of the Fecal Metabolome following Fecal Microbiota Transplant
ST:STUDY_SUMMARY In this study, we describe a novel experimental strategy using multidimensional
ST:STUDY_SUMMARY chromatography to facilitate compound identification in untargeted metabolomics.
ST:STUDY_SUMMARY Pooled fecal metabolite extract samples were fractionated using an offline
ST:STUDY_SUMMARY semi-preparative liquid chromatography. The resulting fractions were analyzed by
ST:STUDY_SUMMARY an orthogonal LC-MS/MS method, and the data were searched against commercial,
ST:STUDY_SUMMARY public and local spectral libraries. Multidimensional chromatography yielded
ST:STUDY_SUMMARY more than a 3-fold improvement in identified compounds compared to the typical
ST:STUDY_SUMMARY single-dimensional LC-MS/MS approach, and successfully identified several rare
ST:STUDY_SUMMARY and novel compounds including atypical conjugated bile acid species. Most
ST:STUDY_SUMMARY features identified by the new approach could be matched to features that were
ST:STUDY_SUMMARY detectable, but not identifiable, in the original single-dimensional data. An
ST:STUDY_SUMMARY evaluation of this approach in the context of patients with recurrent
ST:STUDY_SUMMARY Clostridioides difficile infection receiving fecal microbiota transplants is
ST:STUDY_SUMMARY also included. Overall, our approach represents a powerful strategy for deeper
ST:STUDY_SUMMARY annotation of the metabolome that can be implemented with common
ST:STUDY_SUMMARY commercially-available instrumentation, and should be applicable to any dataset
ST:STUDY_SUMMARY requiring deeper annotation of the metabolome.
ST:INSTITUTE University of Michigan
ST:DEPARTMENT Michigan Compound Identification Development Core
ST:LAST_NAME Anderson
ST:FIRST_NAME Brady
ST:ADDRESS 1000 Wall St, Ann Arbor, MI 48105
ST:EMAIL anderbra@umich.edu
ST:NUM_GROUPS 2
ST:TOTAL_SUBJECTS 8
ST:PUBLICATIONS Publication to come later
ST:PHONE 734-232-8177
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
SU:AGE_OR_AGE_RANGE 61.1 +/- 15.2
SU:GENDER Male and female
SU:HUMAN_LIFESTYLE_FACTORS Unsuccessful antibiotic treatment for recurrent C.difficile infection
SU:HUMAN_MEDICATIONS Vancomycin, Metronidazole, Fidaxomicin, probiotic
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1130_CDiff_CSH_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1130_CDiff_CSH_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0801_Neg_Blank_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_03.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_1_Neg_MS1_Redo.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_2_Neg_MS1_Redo.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_04.mzML
#COLLECTION
CO:COLLECTION_SUMMARY All participants were enrolled under IRB #16-2283 at the University of North
CO:COLLECTION_SUMMARY Carolina Hospital. Fecal samples were collected pre-FMT and six months post-FMT
CO:COLLECTION_SUMMARY for eight patients with prior unsuccessful antibiotic treatment for C. diff.
CO:COLLECTION_SUMMARY infection. Fecal samples were aliquoted into Eppendorf tubes and stored at -80
CO:COLLECTION_SUMMARY ºC until extraction.
CO:SAMPLE_TYPE Feces
CO:COLLECTION_METHOD Colonic flush
CO:STORAGE_CONDITIONS -80℃
#TREATMENT
TR:TREATMENT_SUMMARY Fecal samples were collected pre-FMT and six months post-FMT for eight patients
TR:TREATMENT_SUMMARY with prior unsuccessful antibiotic treatment for C. diff. infection.
TR:TREATMENT_SUMMARY Participants had received previous therapies including metronidazole, vancomycin
TR:TREATMENT_SUMMARY short course, vancomycin taper, fidaxomicin, or a probiotic prior to FMT.
TR:TREATMENT Fecal microbiota transplant (FMT)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Fecal samples were weighed into pre-tared 2 mL Precellys (Bertin Corp.)
SP:SAMPLEPREP_SUMMARY compatible vials, and one 2.8 mm stainless steel bead was added to aid
SP:SAMPLEPREP_SUMMARY homogenization. Fecal matter was homogenized using a Precellys Evolution by two
SP:SAMPLEPREP_SUMMARY 20 s cycles separated by a 30 s break. Extraction solvent was used at a ratio of
SP:SAMPLEPREP_SUMMARY 1 mL per 5 g feces and was comprised of 1:1:1 methanol:acetonitrile:acetone
SP:SAMPLEPREP_SUMMARY containing 10 uM of D3-creatine, D10-isoleucine, D2-biotin, D5-tryptophan,
SP:SAMPLEPREP_SUMMARY D3-caffeine, D3-octanoylcarnitine, D3-palmitoylcarnitine, D4-deoxycholic acid,
SP:SAMPLEPREP_SUMMARY D4-cholic acid, and D7-arginine as internal standards. Following extraction,
SP:SAMPLEPREP_SUMMARY samples were centrifuged for 10 min at 17,000 rpm. 100 uL aliquots of
SP:SAMPLEPREP_SUMMARY supernatant were transferred to Eppendorf vials, dried under a gentle stream of
SP:SAMPLEPREP_SUMMARY nitrogen, and stored at -80 ºC. On the day of analysis, the dried extracts were
SP:SAMPLEPREP_SUMMARY reconstituted in 85:15 acetonitrile:water for HILIC analysis or 9:1
SP:SAMPLEPREP_SUMMARY water:methanol for RPLC analysis with volumes as described below. Pooled samples
SP:SAMPLEPREP_SUMMARY were prepared by combining equal volumes of reconstituted fecal matter extracts
SP:SAMPLEPREP_SUMMARY from all subjects.
SP:PROCESSING_STORAGE_CONDITIONS On ice
SP:EXTRACTION_METHOD 1 g feces / 5 mL of 1:1:1 methanol:acetonitirle:acetone
SP:EXTRACT_STORAGE 4℃
SP:SAMPLE_RESUSPENSION 9:1 Water:Methanol for Reversed phase - CSH; 85:15 acetonitrile:water for HILIC
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Individual subject samples, fractionated and unfractionated pooled samples, and
CH:CHROMATOGRAPHY_SUMMARY analytical standards were analyzed by HILIC (Waters BEH Amide, 2.1 x 100 mm, 1.7
CH:CHROMATOGRAPHY_SUMMARY um) and RPLC at high pH (Waters Charged-Surface Hybrid [CSH] C18, 2.1 x 100 mm,
CH:CHROMATOGRAPHY_SUMMARY 1.7 um) in both positive and negative ion modes on a Thermo Vanquish Horizon LC
CH:CHROMATOGRAPHY_SUMMARY coupled to an Orbitrap ID-X mass spectrometer. For HILIC separations, mobile
CH:CHROMATOGRAPHY_SUMMARY phase A consisted of 95:5 water:acetonitrile with 10 mM ammonium formate plus
CH:CHROMATOGRAPHY_SUMMARY 0.125 % v/v formic acid and mobile phase B was 5:95 water:acetonitrile with the
CH:CHROMATOGRAPHY_SUMMARY same additive concentrations. HILIC separations utilized the following gradient:
CH:CHROMATOGRAPHY_SUMMARY 0 min, 100% B; 0-0.5 min 100% B; 0.5-7 min 85% B; 7-9 min 85% B; 9-16 min 50% B;
CH:CHROMATOGRAPHY_SUMMARY 16-16.1 min 100% B; 16.1-20 min 100% B. For CSH separations, mobile phase A
CH:CHROMATOGRAPHY_SUMMARY consisted of water with 10 mM ammonium acetate plus 0.025% ammonium hydroxide
CH:CHROMATOGRAPHY_SUMMARY (v/v) and mobile phase B was methanol with the same additives
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um)
CH:SOLVENT_A 95%water/5% acetonitrile; 10 mM ammonium formate; 0.125 % v/v formic acid
CH:SOLVENT_B 5% water/95% acetonitrile; 10 mM ammonium formate; 0.125 % v/v formic acid
CH:FLOW_GRADIENT 0 min, 100% B; 0-0.5 min 100% B; 0.5-7 min 85% B; 7-9 min 85% B; 9-16 min 50% B;
CH:FLOW_GRADIENT 16-16.1 min 100% B; 16.1-20 min 100% B
CH:FLOW_RATE 0.3 mL/min
CH:COLUMN_TEMPERATURE 55
CH:WASHING_BUFFER 9:1 water:methanol
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:DETECTOR_TYPE Orbitrap
AN:DATA_FORMAT .RAW
#MS
MS:INSTRUMENT_NAME Thermo Orbitrap ID-X tribrid
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS Mass spectrometer settings were as follows: sheath gas, 40; aux gas, 10; sweep
MS:MS_COMMENTS gas, 1; ion transfer tube temp, 325 ºC; vaporizer temp, 300 ºC; orbitrap
MS:MS_COMMENTS resolution. 120000; scan range, 70-800 m/z; RF lens, 45%; normalized AGC target,
MS:MS_COMMENTS 25%; maximum injection time, auto; microscans, 1; data type, profile; internal
MS:MS_COMMENTS mass calibration, EASY-ICTM. Positive ion spray voltage was set to -3200 V.
MS:MS_COMMENTS Instrument settings for MS1 and MS/MS methods were identical, except orbitrap
MS:MS_COMMENTS resolution was decreased to maximize MS/MS spectra collection. The
MS:MS_COMMENTS data-dependent MS/MS methods utilized the following settings: full scan orbitrap
MS:MS_COMMENTS resolution, 60000; intensity threshold, 1.0x104; dynamic exclusion properties;
MS:MS_COMMENTS exclusion duration 3 seconds (exclude after 1 time with +/- 5 ppm); isolation
MS:MS_COMMENTS mode, quadrupole; isolation window, 1.2 m/z; activation type, HCD; collision
MS:MS_COMMENTS energy mode, assisted; collision energies, 20, 40, and 80%; detector type,
MS:MS_COMMENTS orbitrap; orbitrap resolution, 30000; normalized AGC target, 20%; maximum
MS:MS_COMMENTS injection time, 54 ms; microscans, 1; data type, centroid; cycle time, 1.2 s.
MS:CAPILLARY_TEMPERATURE 325
MS:COLLISION_ENERGY 20, 40, 80
MS:COLLISION_GAS N2
MS:DRY_GAS_FLOW Sheath: 40, Aux: 10, Sweep: 1
MS:FRAGMENTATION_METHOD Assisted
MS:ION_SOURCE_TEMPERATURE 300
MS:ION_SPRAY_VOLTAGE -3200
MS:IONIZATION Negative
MS:MASS_ACCURACY 120,000
MS:AUTOMATIC_GAIN_CONTROL 45%
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples HILIC_R3_Pre_FMT_Neg HILIC_R3_Post_FMT_Neg HILIC_R4_Pre_FMT_Neg HILIC_R4_Post_FMT_Neg HILIC_R7_Pre_FMT_Neg HILIC_R7_Post_FMT_Neg HILIC_R8_Pre_FMT_Neg HILIC_R8_Post_FMT_Neg HILIC_R9_Pre_FMT_Neg HILIC_R9_Post_FMT_Neg HILIC_R12_Pre_FMT_Neg HILIC_R12_Post_FMT_Neg HILIC_R13_Pre_FMT_Neg HILIC_R13_Post_FMT_Neg HILIC_R14_Pre_FMT_Neg HILIC_R14_Post_FMT_Neg HILIC_Blank_Neg_01 HILIC_Blank_Neg_02 HILIC_Blank_Neg_03
Factors Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:N/A | FMT:N/A | Sample type:Blank Concentration:N/A | FMT:N/A | Sample type:Blank Concentration:N/A | FMT:N/A | Sample type:Blank
RIBOFLAVIN 3597603 7250955 1421522816 11346081 6387393 2211611 835126 1279154 8687338 10165440 12555555 12762958 3350216 2321402 1801237 8223777 2502 1981.65 1736.5
DL-THREONINE 26525558 29830014 25990480 31623964 15450568 62658056 3845455 34799712 24977996 51833504 21810136 124402560 206055 168559376 10099795 81656656 215238 125494 47871
TAUROCHENODEOXYCHOLIC ACID 76401088 224483 20047920 7218538 23359742 7114068 1604814336 329548 10234998 6904925 266858 3095130 465289632 3125760 613006 1620206 2926 3214 1736.5
CHOLESTEROL SULFATE 809962048 1512557952 811574784 4940810240 608464192 6097086976 489969792 6558423040 932484160 646193536 2000606976 7788308992 1917873920 2729115648 1502972160 3176213760 309056 200130 423744
PSICOSE 3880293 6867901 778372 3606 40968 36450 556458 1776972 66443 3606 135598 108626 53937 3606 2404007 1436921 1582.05 1981.65 1736.5
BILIRUBIN 121845912 660613632 1111561 249117 14869379 260923 324078 1300732 2388799 189448 24725102 81630880 101866928 5567541 187004 964355 1582.05 2814 1736.5
INDOXYL SULFATE 12843 12158 415719 13864 742346 114307 76235 15823088 1887611 578946 13509 19914 148498 339901 342092 11603 6438 6596 7154
N-ACETYLTYROSINE 1644435 2703851 7405574 6331526 16145888 5991799 1721306 9040338 2266727 10548885 1632553 4072032 2899251 12125526 56827332 8287315 12118 11129 2819
N-ACETYL-D-PHENYLALANINE 4043596 4441103 6011188 6039331 42428416 12936919 16803206 30156360 16844218 19877774 2282635 10277781 26671180 34678636 97682208 16114069 28094 190468 33803
MYO-INOSITOL 46402300 6317439 104970 1348160 542917 2994 10446283 2994 358220 25213 5933178 111988 267703 24864 2519714 93063 1582.05 1981.65 1736.5
2-AMINOBUTANEDIOIC ACID 3774582 18431840 2727809 2584961 11100995 75833544 2861196 4053397 2925175 2556487 2105135 77112480 466238 24957138 620349 7877348 128237 61795 32626
PHENYLALANINE 9334512 8680702 6159328 8640574 64568232 16607443 33367722 6447270 37053928 16812006 6000406 31213794 292203968 59707392 143661200 24609150 58010 99758 47893
CARNOSINE 40708 13895893 186159 68033 882057088 474347 82404184 6993862 11124542 534959 85009 512936 177528 278730560 494431840 75671 89642 33771 22700
CREATINE 19678422 45340848 62893748 250607 28779390 164031 25705108 822730 22818404 4098610 96614544 129151 484957 58714776 87486616 120945 380 2609 1736.5
SUCROSE 14131646 10215799 2713570 4859334 3645097 2891054 2698296 3456669 6198894 3704582 8630599 7417799 1353821 11262804 66213632 3349870 2360094 2153866 1041894
D-ASPARAGINE 65889 67917 86129 76208 201074 892648 109946 202805 157289 9123141 142519 431011 74091 335200 50962 459715 6064 25500 4881
7-[4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(4-HYDROXYPHENYL)CHROMAN-4-ONE 42011 1899 301565 103961 4384 33814 19270 1111280 4122630 208078 186883 395048 1899 6561 161192 1899 1899 1981.65 1736.5
URIDINE 9350689 13327222 4402262 58744368 2668056 675033088 750037 54340964 5998416 387929696 1215396 242448784 53295800 185989264 5101246 807805248 33451 18965 33528
3,3-DIMETHYLPENTANEDIOIC ACID 167750128 15212277 14143789 28800918 129036712 148369984 4835832 446939616 43682840 43168276 63470640 91121408 8986284 31428262 559870 14510632 5391268 6883097 9566055
5-AMINOIMIDAZOLE-4-CARBOXAMIDE 106855 3958184 3674 52250 178851 2345 9495 40974 2345 2345 56945 156663 3244 49167 25416028 4292 1582.05 1981.65 3041
RIBOTHYMIDINE 4278192 4032913 6400151 421891 6375316 69355096 132447 353881 133159 1358488 64450 28759488 3746263 1217955 4420220 39699372 4039 3669 2941
N-ACETYL-D-TRYPTOPHAN 5078736 3080387 1764640 923081 4339944 1790931 3309811 5500133 3149243 3695199 2752005 2614454 3909874 5933062 83141944 4480580 4014 2442 7563
SORBITOL 151250512 114858056 11288132 135183 16990816 2029468 66109476 686236 24329754 426203 51181436 385626 6251191 7789328 20390196 466464 17849 49967 362009
XANTHURENIC ACID 116136 109435 302461 258453 762217 131370 561524 3627405 838135 1332381 349930 267271 296246 776837 2872261 41410 1582.05 1981.65 85270
METHIONINE 3247734 3623700 1143050 1483608 11508109 453066 28221 780573 707912 4739332 1415064 10244806 1579812 15295459 11740534 3803571 1582.05 1981.65 1736.5
3-HYDROXYPHENYLACETIC ACID 70211 693147 7344930 1480755 1378359 6376915 827100 5566583 2237374 24083714 360453 3958838 989147 1655822 261570 2704907 117670 70079 50799
GLYCOURSODEOXYCHOLIC ACID 28341102 11089795 94896976 28258440 21815770 16987304 122574952 2454454 47596600 25555946 11409704960 28354884 777917760 5830921 5611535872 962990 103846 48321 359897
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID 204371344 61294316 2220795392 1069688 14154007 99713384 53599248 1566091 25676870 41343692 92154208 9312538 14813580 3205671 40092820 11206989 1582.05 1981.65 1736.5
2-BENZYLBUTANEDIOIC ACID 602753 178457 495962 85124384 105332 538372 1019085 3029223 4483872 1121921 249230 1476694 124693 3492900 39469 754718 59470 36012 28971
DIOSMIN 621317 21604 4382631 48393 209014 10508 179158 52391 1599750 138535 314855 10508 332810 16403 270944 10508 1582.05 1981.65 1736.5
BETA-D-GLUCOPYRANOSYL ALPHA-D-GLUCOPYRANOSIDE 19756428 49780216 397576 784080 1135717 1201069 71078672 628654 2206229 9256275 147229840 1443037 232523 1656584 10213303 1893223 6672 11877 22939
L-ARABITOL 11973368 79832624 879276 834727 77232 2041248 876853 2166393 1048266 1660766 6994298 8136181 8105700 42283100 42193376 4751764 19581 53561 1736.5
3,4-DIHYDROXYBENZALDEHYDE 462941 208917 17644826 2499184 1440174 3034343 4892493 45037392 8086400 26024432 871154 443615 142712832 407452224 2675089 1852294 849643 499826 48543
1-(4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)-5-METHYL-PYRIMIDINE-2,4-QUINONE 105660360 35273380 15618600 101254816 1410619 390078720 5726632 612120064 11577403 538167936 21005398 429188960 2043301 37648868 14570446 1612262912 103789 67551 114505
LUTEOLIN 1768118 416230 124551680 1762381 11169387 411286 61978956 3854996 7778372 4360047 5662090 193496 2095539 32691480 41449484 242238 23383 18138 37377
GLUTARIC ACID 35749096 82080752 5095754 100050472 106885104 185846976 32647182 45917768 6436474 10488493 73099016 103478896 342269024 23383526 128883200 29833846 1303475 1361395 1220755
ALPHA-N-PHENYLACETYLGLUTAMINE 132292656 80463 1856291 6807738 214964320 505589 110286552 192536352 666253 730810 1746068 2631579 156733920 2179651 1697047 585430 4496 2707 5118
UREIDOPROPIONIC ACID 1184355 27379646 20535672 45367 4408408 250153 4265103 470377 16370805 931661 43960288 3064652 3259833 394774 2843001 275441 4288 4579 2746
SHIKIMIC ACID 6805871 7956291 7403175 2596080 4688642 17541858 12166528 33970620 48284200 4132665 9162257 3870098 49043472 72109 881598336 674028 64332 98508 95411
HYDROCHLOROTHIAZIDE 69177 232705 10076 10076 94835928 98952768 10076 10076 10076 10076 10076 10076 10076 10076 1575001 10076 10076 1981.65 10907
SUCCINIC ACID 72336536 72208528 190054016 20261148 224492976 298384736 21233096 76696168 9637447 6833314 9595150 173588736 548656384 1490236672 6027242 317788704 13008980 12953414 12793287
DAMP 346648 99411 149772 2739 543757 424375 25079326 529319 460505 1183898 4436231 2712436 10754 1456107 299433 1358273 2475 2529 1736.5
OXOGLUTARIC ACID 3293740 6844642 196344 24633 452918 244240 308934 225785 77335 19812 146704 1652927 230595 46431 89007 10169 6674 3329 6384
2-ACETAMIDOPROPIONIC ACID 4472680 15743331 23441010 12696517 74837104 27730044 7397495 31687718 13214560 19830594 2121509 10921790 67081388 35178504 21427080 14692409 175201 282913 333573
DEOXYCHOLIC ACID 1342876 12215335 10873200 146756736 3287237 110773760 3762319 49035032 9892707 20763282 9190296 397336064 9742222 561331584 25081590 438668608 169252 99077 261885
APIGENIN 1922167 23551254 143365088 11803139 33740640 77280 33090294 1349010 35892680 3827707 8879550 32733240 1015551 65168104 1705291776 1164485 52387 60029 10629
LEUCINIC ACID 261372224 93068488 553778752 62305620 1290336640 24860252 87579800 43777292 516491680 84733456 194290624 204698560 373285184 512655904 1311424384 149043408 291632 485161 274407
TRAUMATIC ACID 6721198 3238379 15461956 401047168 15268445 74906224 5816437 30482108 12115363 31276540 23131446 145512864 30357482 128238304 9101891 41080272 387099 243551 294209
DEOXYURIDINE 101450888 27342062 31241984 74583592 2363146 257026768 2332579 404955840 37563092 288463392 8275157 169370336 2759194 7039025 10598146 696421824 22402 27439 21975
2-HYDROXY-3-METHYLBUTANOIC ACID 3391621 2965649 9498027 7064867 2728114 26165794 1519373 5823416 9340762 10521765 2800309 3311986 3605841 2168255 4213506 7965681 280617 310310 402557
GUANOSINE 1403094 653962 339998 1012118 38713 8295634 29439 983887 207368 7331019 114917 3825100 4139937 1373787 75057 6084563 1582.05 7254 3743
ARGININE 475587 673322 4477373 582873 569974 953817 668980 583703 4594018 28720498 904555 524160 9038 3021471 2321148 12187341 8968 3877 2659
N-ACETYLGLYCINE 779927 2556600 15031160 227020 13824408 1047063 3539780 937095 4904461 3280147 374360 1270000 66620444 5412688 2647383 1149367 649763 1127743 549800
N-ACETYLASPARTIC ACID 637405 440726 834003 596757 1396923 10626417 2310964 3666814 2498027 1002216 992186 5379163 9300600 3476634 1016964 763597 20343 27737 25509
CIS-4-HYDROXYPROLINE 1694231 7002810 25521286 245432 10488495 140242 5104593 497734 13074338 9305820 423520 582820 133745 4765846 15079934 6263374 160617 140907 133745
(2,5-DIOXOIMIDAZOLIDIN-4-YL)UREA 1074212 10391442 3263827 497408 3788453 9678966 304016 1830181 1223570 5074726 1644249 1803385 22756620 51805072 883882 6755565 4018 3711 2425
IMIDAZOLEACETIC ACID 1260400 518961 588814 298249 2305579 61266 127308 336379 272009 149272 128710 988657 126601 300198 125739 144877 76095 88559 52406
PSEUDOURIDINE 11178159 3639711 5141320 5259824 391548 10996192 30992 12805016 251683 3272252 981235 15133454 526814 11418709 445923 8922553 1582.05 1981.65 3618
OROTIC ACID 1444089 7551700 237620 3058356 60493372 97472928 2264055 44670540 5034528 8171864 11120376 94404824 268238 7311397 66245492 33314444 3304 3418 2650
2-FORMAMIDO-4-(METHYLTHIO)BUTYRIC ACID 5172792 4563578 5715113 2191065 31184370 1354786 1061558 1935601 1662177 7751911 2470648 7782654 12955921 14084100 5371140 3827119 1582.05 8047 1736.5
TRYPTOPHAN Inf Inf Inf Inf Inf Inf Inf Inf Inf Inf Inf Inf Inf Inf Inf Inf 1582.05 1981.65 1736.5
3-(3-HYDROXYPHENYL)PROPANOIC ACID 210096 686268 928024 2665342 650304 268755552 605030 89887424 2336721 700631808 2530319 3075947 1048267 62072564 396091 294198592 249315 214074 300312
GLYCOCHOLIC ACID 9181079 22513618 27377706 13638077 122449240 3697232 1667514496 675812 72643536 8112431 17137835008 3915302 669007360 7588042 5917102592 14232006 126452 142872 358792
CITRULLINE 26726646 56919384 4158124 20387214 23225934 89645824 8746575 33098756 12474827 36972252 14072078 76400432 1860259 58820524 10943094 87543696 18303 13620 3015
URSODEOXYCHOLIC ACID 780706 513534 16082065 46355604 4166665 20101784 1093290 3136343 28723296 59313584 32021046 219492064 42844904 967752064 183220752 267586848 1147 1981.65 1736.5
SILIBININ 178821 1900 717309 29849910 228523 81819 888870 674606 233746 7393200 3511593 9852027 192187 3037303 302845 1592311 1582.05 1900 3872
ISOLITHOCHOLIC ACID 348078 1358733 241232 82147656 336990 53319276 51018 104822288 588790 810290 1864874 416529152 119505 69197320 383858 225737584 17031 4921 13306
GLY-VAL 14355744 12036218 10645918 6430995 6816088 29403898 8868568 11572237 11401503 37563296 8734677 65372564 219918 92587456 3774367 51378920 12779 15261 3911
3-METHYL-HEXANEDIOIC ACID 17175862 15212277 15389578 14427708 5848316 48186516 4835832 446939616 43682840 43168276 12521588 18791452 8237405 31428262 4298268 14510632 5391268 6883097 9566055
SUBERIC ACID 3624904 1325944 2078994 7100711 1017086 11772939 2911438 46330428 11750687 3986762 3250175 24955758 1704500 1338365 1126209 4949506 439382 508324 444817
GENISTEIN 961233 156520 18801100 694969 145375408 332967 1928631 1343351 108229536 3879857 207516880 32768888 769271 1490559 1705747712 1622301 59594 64106 66724
DIHYDROOROTIC ACID 149232 76373 67692 19029 4109127 1820222 698142 1425298 110376 284751 155943 5033277 423892 876242 1799270 291752 9818 14710 2500
CYTIDINE 281065 26757 92344 88625 3215 323675 118435 116059 281846 1144499 4471 540591 6844 857416 85835 1615313 1582.05 1981.65 3215
ETHYLMALONIC ACID 2179863 1595422 360346 923504 1998882 19812098 1528226 13605906 154579 82479 2113994 20129798 10867433 2390677 408759 628044 17815 50477 27090
PHENYLACETYLGLYCINE 56483 1964 1964 384183 32971 3885 102295 89389 1964 16944 15106 35212 1964 4094 1964 213995 1582.05 2272 1736.5
4-ACETAMIDOBUTANOIC ACID 9791484 8409180 16604805 7769676 11495249 13451424 8514474 28196738 6426982 5253325 12380199 11165039 400796480 7733862 6495600 18158056 723847 695343 311871
2-HYDROXY-3-PHENYLPROPANOIC ACID 99937784 73568800 47761720 11589606 1132444928 25629544 282099808 15726543 294108032 8370870 82967568 127319408 492456192 186972416 1283237632 28255642 94302 416357 198183
(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYHEXANE-1,2,3,5,6-PENTOL 15074410 2570780 122135 7918 864876 23192 486308 52725 168786 2734 934511 35354 104621 81847 410373 41982 1582.05 2734 1736.5
TAUROCHOLIC ACID 270602272 604542 44496204 16483943 111350032 10790906 2669043200 471265 35634060 5469740 4038381 501076 2352730368 7319313 826708 549107 812056 930917 171255
GLUTAMIC ACID 36641388 69856992 13963708 13106795 430648768 449795456 6765828 42960552 10194956 26477610 10792057 284977952 1898307 402042112 2584555 42278096 173041 228791 90024
PIMELIC ACID 167750128 15212277 15389578 28800918 129036712 148369984 4835832 446939616 43682840 43168276 63470640 18791452 8986284 31428262 4298268 14510632 5391268 6883097 9566055
ADIPIC ACID 3200146 15402400 1463365 9496691 1666235 117232664 4649366 156416912 3430545 4922829 13562728 253976048 9918915 12528156 1115822 3079592 2479898 2521142 2622992
GALACTOSE 54065956 31948998 27491030 37330956 23256648 99702712 16230132 19728796 73619408 221842816 88616440 287420352 37498788 200761328 48299544 426842688 699125 682049 788201
AMINOSALICYLIC ACID 2296968 1122678 3980602 2586785 3694577 2518421 3420647 10362487 3066622 2261780 2113186 6192139 513697 510108 1321479 1114548 104054 30207 88898
N-ACETYLLEUCINE 2008016 9378526 9189010 9149629 105815976 9857538 5833540 21548938 13238740 22263966 3757015 30463180 22424034 47900960 297460448 16311529 51167 60498 6539
METHYLSUCCINIC ACID 35777276 82122512 19560978 100246216 107027296 186024096 93129440 19862736 6440267 10362517 72914920 103246024 343088800 11411686 128759248 29758966 569615 1373764 1304962
METHYLGLUTARIC ACID 3201508 861228 40530 197442 113694 348253 494829 2548575 15253258 1170524 498786 294448 2337670 1005535 1167970 495348 893735 856991 747600
PHTHALIC ACID 292565 7191139 5243601 154118 369269 14769042 25698140 87205 9473488 6288743 14411172 220819 3903979 347764416 924382 36738 7725747 32239 37779
TAURINE 183853568 3033965 133093976 2212998 305593088 1965902 41896628 3651736 257415712 96988512 12788393 11076444 203082912 229798416 2075902 9701840 2010120 1943282 770021
FAMOTIDINE 3613606 44943764 3501 184512 93077 3150 272051 292 437054 273422 7743 292 97092 321602 445150 292 10052 10029 18842
2-ACETAMIDO-4-(METHYLSULFANYL)BUTANOIC ACID 9090862 17571464 7406488 2268222 47011788 1244790 1342579 6161889 4644887 9821108 1677566 10566810 11297320 98049712 26948020 8047919 2848 4245 3678
CYSTEIC ACID 483957 96784 381693 149777 1580558 4767427 1324897 673187 739203 307104 334849 1071479 20272 831110 39659 795623 2537 2092 1736.5
(3E)-HEX-3-ENEDIOIC ACID 481902 3074322 552993 703032 440660 2471456 539247 2765789 596739 1031399 1186507 1972440 398925 639364 245615 1137460 37665 166263 42995
THEOPHYLLINE 4126195 3128099 6851508 4043088 443683 551426 25887042 24152582 4702003 13334334 1164484 609864 180777 17541 43750172 17541 35510 42777 34240
LUMICHROME 478559 167114 2134419 1965824 145530 776693 312671 2207206 4858593 884623 432179 987151 103395 247066 350053 307103 19344 29560 8987
DAIDZEIN 126150 707 2337394 707 201248608 707 211642 42604 3099537 412067 28442 707 707 207620 222774 29066 707 2134 2585
ISOVALERYLGLYCINE 816896 2721934 3014940 4003856 119213992 71233928 216188144 49435144 7104658 20080084 1680657 23425918 506906368 10474557 132232568 17102496 667002 587176 676395
PROPYL 3,4,5-TRIHYDROXYBENZOATE 460116 981290 397374 2094551 849828 835527 1470463 849212 553358 14522882 98656 1438934 96923944 57678080 12201682 37288 25606 36226 58637
3-HYDROXY-5-KETO-3-METHYL-5-[4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZYL]OXY-VALERIC ACID 52588708 2557411 549357 169237 48277708 17048226 875413 57941 76409 1024808 622111 8113312 36827528 5116465 13781305 475687 9797880 2423020 3583612
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONE 855773 35099524 506133 859532 105870 1369511 369651 3362500 2180793 880018 58908 939413 120316 163031 273215 1928882 8643 35288 24459
N-(2-HYDROXYPHENYL)ACETAMIDE 799270 25682128 2078117 500496 995049 3117995 10474159 7030429 1970530 1070437 1605568 754427 4583292 557780 2592797 21381894 52028 7600 18894
2-HYDOXYBUTYRIC ACID 75537 93666 942150 766190 42491176 2050826 351737 2062939 9936002 11993378 6791552 678242 44396872 97434208 51080660 2420049 53080 112321 181120
(10)-GINGEROL 295287 207598 14738804 196809 487555 78474 428177 261303 163519 2185784 124678 117884 35863 171011 59748 311865 10379 15624 11537
4-(3,4-DICARBOXYPHENOXY)PHTHALIC ACID 2669494 49234 1089160 10487 343766 3789 1736186 87956 1308272 122330 70879 3155 234348 5423 90280 100574 374 3038 1736.5
ZEARALANONE 202355 217409 12901 3996463 1316268 2554484 169299 626883 73278 6369519 438366 1127589 150088 239703 314635 1784464 117948 100213 144891
1-HEXADECANOYL-2-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE 62568 168942 26308 116051 8530 175292 7248 67261 10396 69581 537803 110885 42226 66157 63647 93798 1582.05 4111 1905
5,7-DIHYDROXY-2-[4-HYDROXY-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-PHENYL]-3-METHOXY-CHROMONE 878697 12923 7618227 342016 9363546 24281 8832310 176084 241658 1093660 3324871 21077 884237 294560 1201990 16933 2679 2747 305
L-TYROSYL-L-LEUCINE 1983787 1002345 712303 922905 956769 527723 1094143 829929 1585653 5258493 3357003 1825218 439810 19420152 1255473 1681653 1582.05 5154 3072
(2S,3S,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-3,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-{[(2R,3S,4R,5R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXAN-4-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL 8074824 1510560 6264537 340455 2403254 63368 7892946 368486 2271612 724332 5524809 232591 269826 4113387 9011158 651618 609248 567878 284125
TAURODEOXYCHOLIC ACID 86618984 1443649 37498064 32592100 80112440 24961138 5370385920 524679 16907010 24564804 1634276 1796174 527917088 11278663 2199127 5975008 20351 10661 4182
(2-{[(2R)-3-[(9Z)-HEXADEC-9-EN-1-YLOXY]-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 4873 1174348 15630 288 10462 14429 99781 32256 288 4047 284797 288 4957 225492 13512 288 3683 3976 6946
(2S,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2S,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL 16270632 3765645 90450 681625 1149755 1040774 1992109 261632 1630625 11515684 20867192 1344548 248383 3173031 10072541 2151505 57280 30855 37014
L-LEUCYL-L-ISOLEUCINE 47703368 407948 77396000 149436 115561000 168988 144770192 64150 175026096 619420 317160960 18288572 2771784 775435 64325372 48223352 1582.05 1981.65 2103
3,6-DIBENZYL-1,4-DIOXANE-2,5-QUINONE 99917208 73555664 47776636 11573467 1132262656 25626782 282306912 15724016 294449440 11756885 83004728 127425432 492722496 187254256 1283291648 28269932 96172 178138 198893
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 170389280 15055358 10547712 26347446 8793372 382270592 4767034 26944720 22236378 94109016 11608120 491164832 37842804 304693120 59119188 639039424 9633 2959 10614
3-[(2S,3R,4R,5R,6S)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMONE 938181 3037 363408 20074 1214337 3037 449997 4670 120478 25728 203394 3303 512326 3196 150806 3037 1582.05 1981.65 1736.5
3-METHYL-6-(METHYLAMINO)-5-NITROSO-URACIL 1174467968 1013085568 879899 15307921 18948606 117100688 484593600 893864640 540081984 650814080 6731340 178286416 27041436 373210 2515127808 246136928 57512 117415 27282
THR GLU 540282 334246 133389 206952 391900 10890397 175354 1430043 48192 374999 335340 3105768 271481 11598342 16311 463027 257 3200 2883
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,5-DIHYDROXY-4-[(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID 341468 20493 589591 12741 728207 100379 42904228 97752 3315513 51054 1073343 114230 8294 13537 890902 52240 1582.05 3140 1736.5
TRIACANTHINE 1009661 581312 22192 48494 449964 1118420 144387 78734 105356 1459715 316084 151669 62894 98876 133703 2933864 235208 71633 41447
5Z,8Z,11Z,14Z-EICOSATETRAENEDIOIC ACID 1677736 9159268 847135 74329296 817482 81712144 1032565 67772512 929885 2745991 1336129 229600864 373743 10504958 508699 19741168 91100 257000 128746
4-(3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACID 442126624 543291520 238606288 27674038 1287750656 8330257 204833712 14102242 600076736 652793344 1618741248 92052928 2337280000 1012421568 1357931776 18899482 63854 122110 91266
2-ISOPROPYLMALIC ACID 2407835 490303 4993823 157775 2459702 736754 6964336 83540 9803094 396012 1087561 701382 134862 176143 196782 274400 152090 100967 63337
L-THREONYLGLYCINE 412918 551584 563073 404911 954282 3460027 501691 1163303 900493 2497606 1426034 2210483 19454 18801424 432999 3742137 3482 3353 1736.5
2-HYDROXYBUTANEDIOIC ACID 859186 2031918 84226 2565 57721 1266649 3384680 1213113 34411 2565 140981 182933 536886 100229 119942 2565 1582.05 1981.65 1736.5
KETOLEUCINE 434206880 111916792 20766756 25456692 74216920 1767771 4397187 27257574 9479420 7683690 77455424 672906560 18848216 6559167 65640108 21809826 3076595 2962234 2938284
THR VAL LEU 36889 154971 123553 1463799 133649 6160346 127835 1220226 843051 2548759 1053799 5630124 18874424 2748757 474913 8722267 1582.05 1981.65 1736.5
4-(4-PROPAN-2-YL-1-PIPERAZINYL)PHENOL 4610394 2099215 5181612 13250619 836458688 90841112 384845344 1328891776 131043392 14944342 95832720 258120352 32601274 102328504 255511936 22981498 42242 22396 29260
(1S,3R,4R,5R)-1,3,4-TRIHYDROXY-5-[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYLOXY]CYCLOHEXANECARBOXYLIC ACID 573473 542760 60265364 81711 35970996 69124 178030 439205 2656276 179614 1901618 177723 14260096 82592 2353032 42485 29830 97166 31490
5-HYDROXYPSEUDOBAPTIGENIN 413018 732 627071680 212252 223424992 445081 4026509 169648 141025968 3419121 159168 62013 1086674 10247791 5094753 13081 2189 7725 10767
3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID 16561975 151457 2886498 850664 819690 694049 466483 2966552 2444846 3114974 457559 1966610 691198 752411 253339 362040 179842 169398 19419
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE 39896632 39781788 32517008 38117628 3709163 45598156 3838251 39986548 6186122 10587108 106435408 24998942 2175621 16764358 4290679 47278188 63579 62277 89508
3-BROMO-2-CHLORO-6-FLUORO-BENZOIC ACID 42312 42312 42312 42312 859414 42312 42312 6788842 42312 42312 42312 42312 42312 42312 42312 42312 1582.05 1981.65 1736.5
L-THREONYL-L-LEUCINE 10822553 4861737 12127376 16091690 7129652 22071218 6178707 9143539 15158566 79928968 19616860 23219754 37168224 86584536 5314649 47901716 18562 23512 24445
(2R,3S,4R,5R)-3,4,5,6-TETRAHYDROXY-2-[[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-2-OXANYL]OXY]HEXANAL 30234014 39493032 22910088 131701 20824556 1958396 24772004 560698 12886390 9697521 23145378 52200 1172487 1036875 5750695 81887 3503 3376 1789
9-GLYCERYLOXY-9-KETO-PELARGONIC ACID 150398 330632 41589 681243584 178622 254178112 193530 536666624 48639 96250 310955 562468 54906 40387 36819 54089 12988 23185 30082
L-LEUCYL-L-TRYPTOPHAN 255376 5801349 144881 587009 543635 16691656 55057 17814960 5053413 11846121 141636 35279308 445704 7110109 74073 10750286 1582.05 1981.65 1736.5
4-(DIFLUOROMETHOXY)BENZOIC ACID 703639 4268728 659129 411624 137004 75474 709137 76257048 1685402 326343 80493 115486 803528 367334 209407 13889 66654 70753 29665
L-ALPHA-ASPARTYL-L-ISOLEUCINE 2757031 3592345 985083 549014 6143156 26287168 1303685 5047059 916499 3240026 2755287 14020337 11230386 10780868 193550 3208919 1582.05 1981.65 2645
2,2-DIMETHYLGLUTARIC ACID 17175862 3358974 15389578 14427708 5848316 48186516 4835832 42595496 43682840 43168276 12521588 18791452 8237405 10061321 4298268 14510632 5391268 6883097 9566055
L-ALANYL-L-THREONINE 255105 187725 306841 233152 526982 1103065 307335 588452 471991 2956232 555710 866066 4304 9004602 197144 3851505 1582.05 1981.65 5485
15,17-DIHYDROXY-9-METHYL-4,10-DIOXATRICYCLO[11.4.0.03,5]HEPTADECA-1(13),14,16-TRIENE-2,11-QUINONE 789999 92976 2658614 16513 7245933 197247 3143212 176472 23644194 1331763 27284 18273 136989 692286 34969 128496 1582.05 1981.65 1736.5
6-METHOXY-7H-PURIN-2-AMINE 50355352 30140558 22332974 52723620 48035128 70478752 55814932 26462744 29126370 42196332 96206352 69142536 32385078 37759080 58148180 48340360 3375 3376 5898
(2S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-METHYL-VALERIC ACID 2815718 957500 14592632 38225924 36954540 10619455 3813401 1647100 15502598 1111161 2700696 1826179 56170036 58567884 112732032 6800343 1582.05 871 1736.5
2-[2-[1-[2-[4-[4,5-DIHYDROXY-6-METHYL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-1,2,4A,5-TETRAMETHYL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]ETHYL]-1-METHYL-ALLYLOXY]-5-HYDROXY-6-METHYL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-4-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 12370900 540942 51083 4013 8811 2572 26214 2572 4128 2572 87691 3123 2572 2572 29989 76297 3222 1981.65 1736.5
(3S,4S,6AR,6BS,8R,8AR,12AS,14BR)-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID 124781 271985 21087 97657 18553 17296 95544 155098 34618 14766 65168 100447 74354 120951 7912 47733 26036 1981.65 6039
L-TYROSYL-L-PHENYLALANINE 84852 64560 38977 148298 71553 105177 426969 122446 153148 923829 282037 196264 249077 4114740 225565 193531 1582.05 1981.65 1736.5
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-2-PHENETHOXY-TETRAHYDROPYRAN-3-YL]OXYTETRAHYDROPYRAN-3,4,5-TRIOL 9332 11390 2916684 154505 3122138 98670 4282899 64445 898682 50440 13219401 840478 34788400 67883 2652790 305272 2899 1981.65 2340
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 10178 18346 31025 14223 388664 17277 417973 10992 65920 10178 35021 71977 55502 17359 150557 14747 1582.05 1981.65 1736.5
2-(2-ETHYLBUTANOYLAMINO)-4,5-DIMETHOXY-BENZOIC ACID 482633 257738 113984 36339 46711 12574659 1067571 494389 277933 706043 3833716 4327628 219972 238511 126626 25222444 65602 31205 76554
(3S,6S)-3-(4-HYDROXYBENZYL)-6-METHYLOL-PIPERAZINE-2,5-QUINONE 1601565 781785 8314934 1673533 1555113 6819 12060929 8167395 4415870 915302 2836177 1630984 387241 86797 1223009 1312529 2501 1981.65 2399
3-(2-HYDROXYPHENYL)PROPANOIC ACID 99937784 73568800 47761720 11589606 1132444928 25629544 282099808 15726543 294108032 11732665 82967568 127319408 492456192 186972416 1283237632 28255642 334919 176605 198183
1,1-DIKETO-1,2-THIAZOLIDINE-3-CARBOXYLIC ACID 164284816 153279376 753379 181356 3187 95102 731337 2330050 266303 7844 17926 573505 65393 321537 24951420 4008803 1582.05 1981.65 1736.5
2-[3-[3-HYDROXY-4-(4-HYDROXYPHENYL)-2,5-DIMETHOXY-PHENYL]-5-KETO-2H-FURAN-2-YL]ACETIC ACID 13183765 2111748 68329 487106 5308022 68864912 22265538 59576088 719106 1578196 1224316 607643 1013290 10017308 1631365 114253 1030 1010 2828
L-ISOLEUCYL-L-GLUTAMINE 200042 147924 147680 221866 110137 404600 534027 225207 134027 668662 86786 246676 37937 881204 185325 491566 1582.05 1981.65 1736.5
COPROCHOLIC ACID 8150884 8146849 609703 2979608 339943 2172593 15764510 33555584 482415 1652378 9968194 9085984 678415 10974476 2042803 3810805 1582.05 1981.65 1714
6-HYDROXY-8-[(1R)-1-HYDROXY-2-{[1-(4-METHOXYPHENYL)-2-METHYLPROPAN-2-YL]AMINO}ETHYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE 3095322 612476 8916995 1617230 7165306 8768289 40948608 145660240 54337604 60058052 10068342 26661556 2561813 2324193 574430 2555611 3032 1981.65 2488
L-ALPHA-ASPARTYL-L-VALINE 50471 66373 55986 24866 201915 520165 98146 220960 76130 226329 69047 293517 55547 448965 140971 100303 2628 1981.65 3772
(2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL 323845 160846 188005 49262 1631700 146652 27233768 225642 1854089 17154 7406627 5038 1883348 94370 7617477 79197 1582.05 1981.65 1736.5
4-(CHLOROMETHYL)SPIRO[1,3-DIOXOLANE-2,3'-INDOLINE]-2'-ONE 2102767 1264778 3328438 331498368 39475404 58342928 18950208 39030772 16540022 23015592 8100571 48054092 2277863 16153779 13151410 136895600 85925 52442 23796
COATLINE A 141544 10455 32647 28718 368200 305713 272465 230540 1242465 207812 1561495 344353 9597 3648 7988998 3648 3648 3650 3933
14-HYDROXY-17-(5-KETO-2H-FURAN-3-YL)-3-[4-METHOXY-6-METHYL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-13-METHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-10-CARBALDEHYDE 3813711 824542 91132 157746 16888126 121223496 3565946 14851120 3751097 28620016 12272473 23210538 1483106 3775217 7114031 2583176 4915 4292 2521
3,4-DIHYDROXY-BENZOIC ACID METHYL ESTER 1306499 273211 21943604 9919329 1076597 2592958 3640383 5599463 378828 1205570 1195110 850924 1629547 1354445 719143 887047 128670 94299 100190
6-(2-PROPARGYLOXYPHENYL)HEXANOIC ACID 266355 157886 1998783 10182586 57935 7315896 159849 6728983 156422 242467712 135143 1860919 16180 1124115 10348 13432597 1079 1981.65 20377
12-KETODEOXYCHOLIC ACID 861218 2373678 1387429 150248256 1302775 65352452 94070 16057372 485049 19179172 2742286 254357072 380585 75044344 82471656 468541504 15858 9407 19024
1-[4-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXYOXAN-2-YL]OXY-2,6-DIHYDROXYPHENYL]-3-(4-HYDROXYPHENYL)PROPAN-1-ONE 541114 128371 97807 48011 920195 4138 121444 2529 83024 11641 57674 9757 329205 868981 2529 97983 1582.05 1981.65 2529
(1S,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID 773313 51063 4036906 487039 42133 299603 901069 4491533 5504590 3380728 547462 573132 257316 46993 143029 175742 1582.05 1981.65 8037
4-HYDROXYBENZOIC ACID [(3R,3AS,4S,8AR)-3-HYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER 5569670 372971 17813974 2531959 1006846208 10850479 783443456 3097252 4224746752 279990496 245448144 12267631 1226285568 102611488 927069 1259368 20879 21760 33654
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6AR,6BS,8AS,12AS,14BR)-8A-[(2S,3R,4S,5R,6R)-5-ACETOXY-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-DIHYDROXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3-HYDROXY-6-METHYL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-4-FORMYL-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3-HYDROXY-5-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 155715 145890 64551 203089 63676 187499 23420 172023 67036 303484 1839606 96580 74731 95400 7421429 71955 243322 260131 69571
2-(ETHYLTHIO)-6-METHOXY-1H-BENZIMIDAZOLE 17093532 9839 147946 22725 76742 7723 2455506 104960 86630 250053 3103 3103 8353 3103 75613 12287 7336 18315 3103
DEHYDROEPIANDROSTERONE SULFATE 77597152 282226400 18648576 3135553 55527776 7318721 5858337 1238742 5762113 25777248 26068618 5775428608 5864889 717739584 23213460 738563968 132553 72368 275793
ISOBUTYRYLGLYCINE 124531 571026 110176 452296 1813423 3406170 253987 4334468 8532349 3389582 14759598 1715972 45288 1945875 11804554 2286173 23820 31092 22843
8,9-DIHETRE 28625852 12765088 3559707 34759264 7084263 40341508 9234147 112321008 10547483 34200832 2126412 51654920 3154595 5776968 2029167 14588765 75422 54457 68577
3-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-4H-CHROMEN-4-ONE 76721 317263 143365088 11803139 145306736 664542 33090294 1603261 1899046 551511 567703 852425 34590 65168104 1705291776 183337 26554 12462 24156
(2S)-3-(4-HYDROXYPHENYL)-2-[[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]AMINO]PROPIONIC ACID 986187 138984 361302 325894 1289615 1353562 2569426 6625 80695 3366855 10150 6372255 164900 8029269 22858926 8788002 3027 1981.65 1736.5
4-[CYCLOPROPYL(HYDROXY)METHYLENE]-3,5-DIKETO-CYCLOHEXANECARBOXYLIC ACID 487535 435945 18803532 226573 718837 633126 3446179 6327865 2571468 345684 183301 1079569 110096 74007 83194 112756 11274 21057 13825
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 3234 46635 3234 3234 11782 60061 3234 4220990 14933 3234 1306906 4344 4014 52250 135218 3894 3572 4672 3234
BETA-GLYCEROPHOSPHORIC ACID 1075113 906051 1013750 305622 1640085 4460062 956488 1294281 905706 3174125 586231 3593754 46686 5796239 68901 2100698 3247 8373 4522
(2E,6Z)-2,6-DIVANILLYLIDENECYCLOHEXANONE 27466 699550 129345 144850 2291703 556298 102996 336496544 372515 1730702 7011963 12121463 612110 775499 134929 3454562 2205 1981.65 4615
2-(6-HYDROXYHEXYL)-3-METHYLENE-SUCCINIC ACID 309758 305889 401259 1659960 1338766 4903921 14237365 7677082 2173964 1873472 3027172 12716886 1517245 364482 193814 1545989 542371 22857 14693
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER 5515330 1644255 41895 620658 151097 97138 231733 88176120 2794129 377072 32434 140756 5672 58324 310157 171345 1692 1981.65 2074
FAHFA 3:0/24:1 18195 232755 62379496 17964096 140274 537289 44614 1433592 63145 2101730 464702 637462 94961 280303 735525 366968 1582.05 1981.65 1736.5
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID 156700256 68181424 511737 200319 66716 229034 254559 522928 1608470 607152 45629 221355 767264 282553 83037 180837 47784 28626 18656
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL 9658477 6586137 893996 469117 2022864 1370087 15575047 2330793 421710 279249 11992169 141111 13966 519891 3345273 1082601 443398 572104 466108
2-HYDROXY-5-METHYL-BENZOIC ACID 62667424 84682216 43876 32266442 19137 139028928 10800 79002344 108866 8835061 20946820 24930228 8714 5107195 3071939 36897780 12436 16767 16563
ISOMALTOSE 51195612 4199870 3899 345 404756 3247 2436971 4424 130884 14176 3114339 526972 9811 113809 6687763 96699 3060 1981.65 1736.5
(Z)-5-(HEPTADEC-8-EN-1-YL)BENZENE-1,3-DIOL 370572 614308 1527450 7126437 854748 3956586 329202 872997 944576 3055506 1354595 2948589 992441 365978 835290 4413088 13363 12340 61654
L-ISOLEUCYL-L-THREONINE 3491248 1205507 5015630 5237085 5117593 5106612 2254175 3457674 4816769 24536506 4635599 6414271 37193012 42362480 1061360 21486776 18562 21640 24445
L-THREONYL-L-THREONINE 3046695 1684347 8048235 3842297 3117142 11550746 1889107 5294246 6600901 12131605 10380715 10056639 335124 26102960 2330629 13703714 2252 1981.65 1736.5
(2-AMINOETHOXY)[(2R)-3-[(9Z)-HEXADEC-9-ENOYLOXY]-2-HYDROXYPROPOXY]PHOSPHINIC ACID 188731 1223896 133053 113763 160817 492973 55556 49970 969060 332510 1694435 521647 1020088 2702903 187228 630408 1582.05 1981.65 1736.5
N6-ACETYLLYSINE 883374 869910 922587 2154874 2099025 16000345 6725704 2376177 312367 5220004 351799 5026990 2448 5922152 2186308 31078640 16158 13624 5675
(2R)-2,4-BIS(3,4,5-TRIMETHOXYPHENYL)-1,3-DIOXOLANE 1249014 2508038 508735 9807 3422054 257379 322866 353385 13817051 841865 6866 6460 139101 102984 87243 166416 6460 6831 1736.5
{3-HYDROXY-5-[(E)-2-(4-HYDROXYPHENYL)ETHENYL]PHENYL}OXIDANESULFONIC ACID 627349 55700 471666 26424 374243 4676 3730135 219890 8069352 308292 9764 12611 89254 460969 5744 58795 17256 10129 3607
(2S)-2-[[(2S)-2-AMINO-4-METHYL-PENTANOYL]AMINO]SUCCINIC ACID 160386 35383 594391 410 247632 63701 641753 24804 99091 138468 701766 160672 53126 155217 17632 410 2864 1981.65 410
4-(4-AMINOPHENOXY)BENZOIC ACID 263608 840272 78706 58832 539876 17787328 65325 1307536 13827 447073 835 87082 795088 25584252 5884499 35726 1497 835 1736.5
4-HYDROXY-3-[(4-HYDROXY-2-KETO-6-METHYL-PYRAN-3-YL)METHYL]-6-METHYL-PYRAN-2-ONE 799465 51283 534996 608664 392871 424657 371492 150844 1209870 203530 177689 1904605 1067910 393415 256624 970140 40889 29567 25548
11S,12R-EPETRE 28625852 340482 3514032 6796012 40554976 79229320 28247170 4361265 2462091 5412975 24373118 240361728 541328 1230007 1688564 8380193 35265 87036 129045
3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID 42680484 472279 6734958 1266401 22019618 721864 309841920 404723 3730436 75214696 68412992 7567381 249069 2162232 2013985 196522 37256 22579 40266
1,7,8-TRIHYDROXY-3-METHYL-2,3,4,7-TETRAHYDRO-1H-BENZ[A]ANTHRACEN-12-ONE 675907 589525 1144266 170442128 236451 169541120 218607 1964767 301455 16289689 598772 2238973 1884904 7431657 999453 3208183 8361 12792 2944
4-(1-BUTYLHEPTYL)BESYLIC ACID 40462172 103025896 37808812 25286990 23401174 49456632 20631186 51607952 33527714 92797992 32648186 67814688 43041480 118108216 74432064 54269992 9711970 9732465 7530519
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 170416240 245284 10552059 1290605 11669 18577174 4767034 616074 22236378 6031908 11608025 3674911 1931994 304681120 59119188 27476342 9633 2959 10614
2-BENZOYLBENZOIC ACID 77660976 476116 831232 2619 171417 2619 2619 1067884 82836 2619 62171 2619 2619 2619 70852 2619 2619 2752 1736.5
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE 138686 176306 1394807 2783 379359 3365 571129 4483 2704283 4099 825817 2783 144769 179327 340528 5122 1582.05 1981.65 1736.5
9-METHOXY-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXYPHENYL]-[1,3]DIOXOLO[4,5-G]CHROMEN-8-ONE 14443 8126 14577 2096 3716 2096 3152915 5450 102849 2096 2096 2096 2096 2096 2096 2096 1582.05 1981.65 1736.5
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE 1227465 1165635 950183 1440527 1282773 1588680 1098484 2842728 2725892 2750667 1531992 635915 2266801 1995549 1175397 1226114 318540 406191 340819
1-[2-HYDROXY-4-(3-HYDROXY-5-METHYL-PHENOXY)-6-METHYL-PHENYL]-3-METHYL-BUTANE-2,3-DIOL 34000 852502 805565 57311664 32997 40598848 8279575 118268944 3092536 1085868 237561 25561338 171112 3727936 88186 11752219 17253 28336 29317
2-KETO-2-(METHYLAMINO)ACETIC ACID 225916 2005184 114651 1674673 2073207 3328281 905801 230989 862410 2016546 1361762 1230044 97594888 860818 2047982 2151810 696359 809821 118569
NOTOGINSENOSIDE R2 359133 691577 177440 29485 2644047 1664786 686307 52004 2538918 986275 1804519 3768077 768489 742699 1157174 1285325 1582.05 1981.65 1736.5
2-METHYLBUTYRIC ACID [(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL] ESTER 6460949 4475067 6682109 10982837 1948662 5968309 8422825 20644576 4245088 1226643 6447465 4355140 17646034 159570 3097682 5068967 26601 3577 15220
5,7-DIHYDROXY-3-(3-HYDROXY-4-METHOXYPHENYL)-4H-CHROMEN-4-ONE 3839744 3235275 979402 608035 8001619 856770 1396221 986205 1143501 6116452 17002094 1107 2826790 54466728 2051503 961637 4496 7083 1107
N-ARACHIDONOYL L-SERINE 1571091 3627151 911 1246205 739012 8747441 3791 2141919 73544 2566659 222976 6508709 2674044 28217276 1087365 14037585 5571 2972 4342
L-ALANYL-L-METHIONINE 42318 974330 93375 32148 135323 341685 190864 96659 108665 325899 565506 546489 100166 5469497 92065 111545 1034 973 1000
L-PHENYLALANYL-L-TYROSINE 2994953 1867044 26246 38297 1741036 5896965 1906634 4232597 1525882 2884917 5143821 7730890 188262 80334 66309 205939 1582.05 1557 1736.5
5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE 1866532 143617 39294968 1124527 802511 2197761 1161741 1950341 20038766 33303490 3663472 3603037 69695 36345724 3304703 807597 3069 2454 1736.5
2-[(2-PHENYLACETYL)AMINO]-5-UREIDO-VALERIC ACID 18036086 391665 999531 23702 1004700 817007 333084 344444 528072 269590 289446 184957 287563 2049699 418528 207413 1582.05 1981.65 1736.5
(E)-9-(1,3-BENZODIOXOL-5-YL)NON-8-ENOIC ACID 1187071 124571 5693719 723638 2863287 153291 1735156 1282338 7199436 1062646 3543605 313216 613155 2366968 4565716 98941 28741 33699 29598
GLU VAL PHE 127479 49033 249722 49033 882807 294446 1756030 72271 558481 461791 144051 801149 1129075 1915671 96767 559781 1582.05 1981.65 1736.5
BETA-D-FRUCTOFURANOSYL ALPHA-D-GLUCOPYRANOSYL-(1->4)-ALPHA-D-GLUCOPYRANOSIDE 3824408 877885 2838410 17873 4913151 85150 48913864 67936 89180512 193436 67353920 133485 9103917 53182 66972056 18881 106985 124983 9228
ALPHA-D-GALACTOPYRANOSYL-(1->6)-ALPHA-D-GALACTOPYRANOSYL-(1->6)-D-GLUCOSE 1644975 264356 586045 115071 2220877 86760 4908031 41687 2807917 154347 2725720 160508 2262850 945466 313778 61672 1582.05 1981.65 1736.5
L-ASPARAGINYL-L-PROLINE 2592919 313349 7459039 1282025 3968799 2747371 45011852 67922352 11567413 8387354 1871621 2273628 8101 763541 1630483 8338327 3561 3378 2717
2-(3-KETO-4H-1,4-BENZOXAZIN-2-YL)ACETIC ACID 4611482 2099671 5185030 13268112 834344576 90892600 384471872 1326347520 131273320 14938958 95825312 258133568 32650982 102423272 255546080 22976406 42242 21777 2312
6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE 1120226 13597 10134014 12712697 2556154 13597 417845 30708850 1089311 30561070 3398277 13597 584282 10846273 6826595 577443 28772 27411 31802
5-ACETAMIDO-2-HYDROXYBENZOIC ACID 10494524 813136 1845654 119061 131524 8245586 1829500 21360242 147809 3868682 20323 12223127 43635 967723 1282195 1541602 5088 3711 9930
6-METHYL-2-[(4-METHYLPHENYL)AMINO]-3,1-BENZOXAZIN-4-ONE 11636327 8480948 461047 6851129 1914557 5990539 2800644 12368615 10472781 6619192 29142782 19639028 12070101 20755962 5264412 10318299 73944 56252 62805
(2R,3S,4S,5R,6S)-2-[(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)OXYMETHYL]-6-(3,4,5-TRIMETHOXYPHENOXY)TETRAHYDROPYRAN-3,4,5-TRIOL 157127 32384 6476406 12238 16951 31325 2059594 14998 4479230 12238 646023 48333 2509489 14168 224993 12406 1582.05 1981.65 1736.5
6-METHOXY-2-METHYL-2-OXIDO-SPIRO[3,4-DIHYDROISOQUINOLIN-2-IUM-1,7'-6,8-DIHYDROCYCLOPENTA[G][1,3]BENZODIOXOLE]-7,8'-DIOL 214614 317621 12550 120373 284067 2003 3434974 768034 59813 31175 133761 59699 345128 78343 182451 208221 2907 2003 2975
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6AR,6BS,8R,8AR,12AS,14BR)-4-CARBOXY-8A-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4R,5S,6S)-3,5-DIHYDROXY-6-METHYL-4-[[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-2-OXANYL]OXY]-5-HYDROXY-6-METHYL-4-[(E)-1-OXO-3-PHENYLPROP-2-ENOXY]-2-OXANYL]OXY-OXOMETHYL]-2,8-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,5-DIHYDROXY-4-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXY-2-OXANYL]OXY]-2-OXANECARBOXYLIC ACID 24001090 30831242 2891 3337 24547 8293 2891 2891 18223 8218 2891 2891 7969 8267 469613 2891 11614 6753 3666
8-METHOXY-2,3-DIMETHYLOL-1-(3,4,5-TRIMETHOXYPHENYL)TETRALIN-6,7-DIOL 89477 231519 1275774 854405 2294 57642 33559 21585624 183155 940627 42850 2294 59847 20738 2294 2294 12733 12251 2294
BETA-D-GALACTOPYRANOSYL-(1->4)-D-MANNOPYRANOSE 280496224 141078432 6661717 3379894 29215544 6351570 60545928 8931471 31401102 7762324 105887464 51581464 290993 16929236 112425984 24795134 99663 71006 44655
(2Z)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROP-2-ENOIC ACID 83450 47858 2326101 75326 311045 17390 1854060 22913 6524322 176462 87799 103449 286105 103325 85203 43850 16344 28082 15859
(Z)-3-(PENTADEC-8-EN-1-YL)BENZENE-1,2-DIOL 47077 117511 13630 4951240 3250 428150 6332 476146 9531 93801352 428292 11358757 19778 78533360 19893 97483552 8560 3066 7908
L-THREONYL-L-SERINE 438975 315512 1530012 351433 1474636 1999669 459321 1303874 1385773 3449249 1346555 2190816 77944 12475079 435167 3647825 1582.05 1981.65 2959
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID 344812 5874 312228 36489 280258 2684 2684 9995 514144 2684 2684 2684 2684 29631 35775764 31205 2684 2981 1736.5
9-[3,4-DIHYDROXY-5-[(METHYLTHIO)METHYL]TETRAHYDROFURAN-2-YL]-3H-PURIN-6-ONE 11526852 1699940 2606354 7250337 172693 67589400 67526 77276352 3118829 60912084 424255 48373496 117967 2305698 141035 129919232 2346 1981.65 1736.5
FAHFA 4:0/23:0 321453 429929 184042000 13508716 749829 673305 507995 529091 107080 6439304 1095892 381425 450850 384582 542695 224437 1582.05 1981.65 1736.5
DTMP 442508 221018 219137 126786 7285 4172695 212973 3501180 196132 9096609 199644 27532010 3947 41529 99960 17111984 2241 1981.65 1386
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-PHENETHOXY-TETRAHYDROPYRAN-3,4,5-TRIOL 1935265 11390 342348 154505 1850477 98670 20203222 83338 7906336 4095 3008168 840478 11400883 67883 10734645 305272 2899 1981.65 1736.5
1,7-BIS(4-HYDROXYPHENYL)HEPTANE-3,5-DIOL 25159 45207 2699571 29540462 69833 2163355 36659 155290 203484 735128 87940 117371 2354 136850 28943 56923 1582.05 2354 2467
(4S)-4-AMINO-2,2-DIMETHYL-GLUTARIC ACID 13653782 1166000 5621655 685590 16258437 14589950 2894322 1336208 17676528 436040 74338720 4031550 2322 1297939 5049070 429973 21965 10677 1736.5
ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-ALPHA-D-GALACTOPYRANOSYL-(1->3)-D-GALACTOPYRANOSE 155043 233478 308490 69237 2289744 282680 3389243 39071 4759137 757709 5466780 634361 712207 3061804 9790640 330204 2593 2851 1736.5
PINORESINOL 606847 124748 2631416 662037 720178 313767 17191384 12766401 2271053 1427103 930622 246602 372791 748363 951585 149148 51046 49585 29031
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-3-{[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE 40837892 297890 130576912 32217572 49493932 101803744 17151070 90693608 62986536 167447856 45319716 36968520 765792 408058 5985657 235378 31994 23086 21224
4-KETODODECANEDIOIC ACID 1297030 425722 3771580 7394344 2795326 3549713 762073 2132569 1692884 3175101 3407178 3891932 869032 1776718 3215460 2170909 178115 162004 135369
(2S)-2-{[(2S)-2-AMINO-1-HYDROXYPROPYLIDENE]AMINO}-4-(C-HYDROXYCARBONIMIDOYL)BUTANOIC ACID 118378 51379 183148 45835 257270 288218 249702 84914 297452 834321 330970 219628 4611 8621955 93702 429508 373 384 1736.5
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE 286077 509539 176328224 135779376 927064640 30550364 58556 409160 135224 142682 402538 429 386170 52211 12412437 37481 429 1981.65 1736.5
(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)-N-PHENYL-ACRYLAMIDE 7855636 12356 4731907 1421280 109403576 23988732 99585 3198054 3244525 4231016 4628422 6564181 48868 7034899 60563 61937 13782 33553 84101
ACETIC ACID [5-(3,4-DIHYDROXYPHENYL)-1-[2-(4-HYDROXYPHENYL)ETHYL]PENTYL] ESTER 226547 76788 944875 71320 1055084 15635 480650 28842 30987240 565575 4998 3200 50178 50550 50026 5730 3146 3113 3683
(E)-2-METHYLBUT-2-ENOIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(E)-2-METHYLBUT-2-ENOYL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER 194111 11727424 149486 112264 3128197 275819 472264 213636 2091573 10551108 3902137 1479657 341088 1426498 565655 2135122 9773910 2447616 585047
1,3,5-TRIHYDROXY-4-[(E)-3-(3-HYDROXY-4-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID 45118 166265 1924643 46456 2933518 28311 4104860 323112 111590200 276068 6896271 55177 7804 254749 4172704 58433 44981 62503 76263
3-(4-HYDROXYPHENYL)-3-KETO-PROPIONIC ACID 23356970 27087254 42193312 44273268 29278066 73754688 9986124 37749344 10570701 13211523 13515192 46985576 11963596 8915687 38676080 24594014 104124 277280 348783
TAUROLITHOCHOLATE SULFATE 361980672 90922944 36680184 207031 178562992 73094 512263488 25017 12444837 1962185 1070306624 14056197 73927576 5977482 553890496 3497665 1582.05 1981.65 1736.5
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID [2-HYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-PROPYL] ESTER 125374 44574 31599 144163 2567374 127866 167606 32996 1085157 1734866 138108 188770 106994 9586848 72699 1083005 1582.05 1981.65 1736.5
3,4-BIS[(3-HYDROXYPHENYL)METHYL]OXOLAN-2-ONE 66679 18375 255968 91577192 73462 45062352 33906 36812864 142159 1006811712 252474 38411596 132240 3816381 844345 49390652 9149 2503 2699
2-HYDROXYPENTANEDIOIC ACID 8926387 19885762 6756768 889615 42017192 10074907 32225136 104498 7057026 2843222 2059850 624057 235915968 1287399 6931245 3182291 25551 65287 56714
4-PYRIDOXIC ACID 994050 592446 2531291 3019263 1363666 2257014 9629505 2275027 1004344 2811570 2939295 1167726 658326 1292243 1010138 1717162 4421 61664 28172
SULFURIC ACID [(3S,8R,9S,10R,13S,14S,17S)-17-HYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER 83018264 49078432 36159588 9145621 24721176 1152216 57894328 10671037 50189780 22748580 274533184 105639592 1192234 1507725 57120304 8536732 2895 2674 353
OXYPURINOL 1773789 448318 17586 12827 13565 8873747 32247 2098491 14708 8136647 40462 3238473 1806140 12905 47784 10701429 13289 44084 11912
NARIRUTIN 95922 108986 1835715 77434 79421 8116 346981 8616 33116910 908478 85646 2797 9857 3701 1588261 2797 1582.05 1981.65 2797
LEU GLY LEU 92444 180444 236509 1523863 573013 5141705 245935 4412258 337028 1194230 612992 2483601 494552 9961006 112584 6555967 16476 51840 1736.5
SALSOLINOL 16362 31913 2654806 107937 162447664 657545 16995438 261983 11053093 822281 25995 28020 117608 104902 89172 84051 307 2499 1736.5
SULFURIC ACID [(1R)-1-[(8R,9S,10R,13S,14S,17R)-17-HYDROXY-3-KETO-10,13-DIMETHYL-2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL] ESTER 785702976 107783992 22446322 25211746 342785504 80062136 111240384 61366084 51054012 104761984 47961052 5974507520 7851563 114312792 58765908 2753378560 2798 1981.65 10187
(4S)-2BETA,3BETA-DIHYDROXYOLEAN-12-ENE-23,28-DIOIC ACID 116549 68365 245851 382210 980179 15669447 159424 10419 114508 607288 555371 273618 211163 802738 2731078 54357 1582.05 1981.65 1736.5
4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE 4885 12654 60618 10920 346040 119715 32703 228665 630490 5507 1399163 4521 293540 151145 5954751 2439 1582.05 1981.65 1736.5
N-(1,3-BENZOTHIAZOL-2-YL)METHANESULFONAMIDE 69665 1279444 75312 35686 26197 35856 79313 40130 205479 50333 27948 36341 515648 23619 15178435 110409 61841 22335 42271
(E)-2-METHYLBUT-2-ENOIC ACID [6-[[6-(3,4-DIHYDROXY-2,5-DIMETHYLOL-TETRAHYDROFURAN-2-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHOXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER 6077150 383386 19711 18286 60695 420708 725383 93978 166745 8817 256193 434647 64746 7325 845028 80445 1582.05 1981.65 1736.5
N-ACETYLVALINE 169114 139213 185172 85061 158873 1047181 109339 258623 29888 200426 510055 185436 197231 656402 457708 412934 514950 1106719 422124
RUTIN 822647 3285 498993 48084 2873687 3285 11581123 3285 3285 3285 3215240 3285 454724 3285 396537 4079 1582.05 1981.65 1736.5
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID 2102767 1264778 3330537 332100928 39522220 58319264 18947404 39022956 16553038 23043268 8093084 48094508 135889 16142340 13162769 136868832 36100 40658 23766
3-ISOCHROMANONE 9509056 7083062 4615668 1297442 112660472 2061185 25979822 1705432 27776976 1470553 8161026 12133710 47817620 16997230 124449840 2975694 62443 109527 31454
L-ALANYL-L-SERINE 63971 1857124 322330 573430 289802 2098878 121553 443644 197047 1571837 199922 1753406 1571 4789042 73685 2829866 4042 3353 1736.5
(2-{[(2R)-3-(HEXADECYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 4932 1651857 3821 1265 68701 1265 1265 1265 4594 5574 920028 61859 99067 1265250 11347 3073 2417 2364 1265
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID 552608 249931 214249 328050 357584 841626 797198 2511458 435937 292149 874500 1812492 283742 806344 198841 99110 123384 343525 176319
3-AMINOSALICYLIC ACID 1660098 1074759 7530701 63700992 4308221 14313694 22959244 38630792 34697676 38762608 4161215 8181819 3363534 62022304 2513196 3103720 10598 106450 26263
(2S)-2-[[(2R,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]-3-PHENYL-PROPIONIC ACID 1648189 923637 2147117 790388 770172 1070287 3722013 6715106 2505096 2843323 1360456 294245 3959751 5419730 438640 1782724 3973 5430 4988
(3R,4R)-3-AMINO-2-KETO-4-METHYL-AZETIDINE-1-SULFONIC ACID 34556768 23738822 46002 128324 825160 72307 104589 1565254 42815 330734 670535 33604 10391 73545 3087323 756055 1582.05 1981.65 1736.5
2-HYDROXY-6-[(Z)-NONADEC-8-ENYL]BENZOIC ACID 477705 412913 344327 346819200 203053 195010128 257713 101488800 274442 1499956 668252 50002484 642031 513294 380151 69573920 152540 126221 123149
ETHYL GLUCURONIDE 295297 362367 302769 23038 4438588 2977 4896721 7982 5060917 3737 39958584 2977 11647724 1647937 4948986 274858 1582.05 2977 1736.5
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 25336 389990 6134 5791 5016 142722 3629 2380 12869 2380 2339245 6393 313435 198371 405413 2380 2380 5757 3926
3,5,7-TRIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4H-CHROMEN-4-ONE 7390413 781541 8708745 659415 9262413 222438 12201976 444131 1077659 1197452 2541050 171681 4229787 13613974 24887384 276475 4489 4548 38005
(4Z,7Z,10Z,13Z,16Z)-N-(2-HYDROXYETHYL)DOCOSA-4,7,10,13,16-PENTAENAMIDE 757501 167120 104755 23847416 5406089 5100061 531250 4130664 560645 1299708 2813545 961411 1434360 370998 16915918 736362 1582.05 1981.65 1736.5
(2S)-2-(2-AZANIUMYLACETAMIDO)-3-PHENYLPROPANOATE 686560 315258 245143 132009 1324672 2950050 267083 674472 1068162 3402521 2256996 1417763 12302699 15327176 346608 3048633 1582.05 6546 8491
3-(2-KETOCYCLOHEXYL)PROPIONIC ACID 1102391 5471019 649879 237016 244967 946346 372930 3342318 284209 501172 452525 495225 325277 542464 892980 639637 56840 161846 201658
FAHFA 16:0/18:2 738534 392445 8129 330211 1135501 5858730 1120379 3193447 809191 103633 2023960 2499024 2497919 9730239 488102 1431320 1582.05 1981.65 1736.5
3-(2-HYDROXY-4-METHOXY-6-METHYL-PHENOXY)-5-METHYL-PYROCATECHOL 246258 83914 466840 382413 77418 220004 301055 1951064 872308 543371 324467 106829 113952 17119574 191130 187562 51153 29126 31784
TAUROSTEINE 119706416 127269840 1933602 1144378 82989 113550 1250885 6713504 737048 259489 42590 33097 84851 36916 54527908 12604687 15836 12121 22248
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID 380448 133829 14112037 2924600 7713658 393215 1122535 349280 9770480 797203 810577 495634 618688 528386 2680189 105773 6432 13402 7912
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 3979 67015 510 23501 5146893 4266722 510 48523 1174 510 1518467 510 3770 228479 510 3934 2754 3181 4221
2H-BENZOTRIAZOL-4-OL 13409227 294401 5895691 518412 15282503 901858 10044513 1340230 13770551 6731262 489397 15119 1237162 6133382 334170 444250 2470 3540 1736.5
CORTISOL 21-SULFATE 6330422 6745841 5148121 6386071 24387418 1240719 14812058 5776305 2055188 2119979 53183304 72537696 4443992 867592 18216692 8653571 1582.05 1981.65 1736.5
(2R,3S,4S,5R,6R)-2-METHYLOL-6-[[(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(1R)-4-(3-HYDROXYBUTYL)-3,5,5-TRIMETHYL-CYCLOHEX-3-EN-1-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL 1920458 8135855 46022 11223 143688 738143 559952 1966579 43513 99613 603291 207878 31386 133605 46672 108831 31593 20182 11200
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID 2252442 228768 69818 17648 625311 120377 3301028 127789 8561875 701954 121995 608753 1015793 2580942 262204 1291515 7737 4782 5857
4-FORMYL-2-HYDROXYBENZOIC ACID 1511463 471800 1363528 2181168 791229 1402865 2469999 6481495 7122773 2611312 1201632 1005189 1238949 3995293 805896 821139 127614 103297 106246
2-HYDROXYVALERIC ACID 28948252 21565104 564964 643503 21279296 428713 627131 281444 37610264 40222488 617992 2757634 6424584 143814560 196538112 10440595 57202 37276 140326
(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-METHOXYPHENYL)ETHYL]PROP-2-ENAMIDE 59577 71765 2329886 33980 128879 240484 9976112 41147 4659164 2023551 35073 41575 1230878 28169 1844324 115116 31268 10641 33356
N-ACETYLORNITHINE 201820 320580 972463 217987 558738 3782719 2522795 572395 1398625 1068593 6272555 4037302 6741 4748319 748127 9827482 2254 9144 9241
2,3-DIHYDROXY-3-METHYLBUTANOIC ACID 5031862 25587626 162360 406041 693679296 174520048 354835840 430988 1718405888 70436184 12248405 14337215 15780915 176020992 111682008 447986 76314 290317 210298
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID 92476832 160786656 186223 1347137 10994947 1403147 1037914 3254088 240419 393458 80123 5216534 87621224 150824 8840627 491093 37461 30966 43152
3-METHYL-2-OXOPENTANOIC ACID 434206880 111916792 20766756 25456692 74216920 1767771 4397187 27257574 9479420 7683690 77455424 672906560 18848216 6559167 65640108 21809826 3076595 2962234 2938284
3-HYDROXY-4-METHOXY-BENZALDEHYDE 1104389 1155867 356778 1403275 1157935 253138 816747 596507 371809 3579066 1037612 965846 343918 1088386 1099199 429543 343538 234330 368892
4-(CHLOROMETHYL)-7-HYDROXY-8-METHYL-COUMARIN 13374 8116 82142 36450660 46805 2692848 244022 2228704 150116 570030 16271 22700 4392 91763 159155 29484 3583 2303 6152
ANACARDIC ACID 570749 784196 98129176 43799744 5002547 13023598 509390 97384072 1281584 1517367 4079579 48591 10537753 3679178 6453363 4229625 7901 6341 7514
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID 52169836 15036677 114495 3261802 1611250 37914980 421374 2973031 708399 1597162 104495 210600112 723005 4676501 1231954 4090675 2399 2573 2682
5-(4-FLUOROPHENYL)-N-(4-HYDROXYPHENYL)-1-[2-[(2R,4R)-4-OXIDANYL-6-OXIDANYLIDENE-OXAN-2-YL]ETHYL]-4-PHENYL-2-PROPAN-2-YL-PYRROLE-3-CARBOXAMIDE 396356544 826478080 317697 154599 1055190 336415 11130433 70993488 186186 82347 38173 107533 113371 4012585 141719 8466 1582.05 1981.65 1736.5
5S-HETE 2406556 3693974 4454467 16735561 3707422 13855823 986612 2634919 1968448 2404235 6713367 805305 15152981 10255182 6625773 15893051 45599 31346 2755
(7R)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-(HEXADECANOYLOXY)-3,5,9-TRIOXA-4-PHOSPHAPENTACOSAN-1-AMINIUM 4-OXIDE 172590 325892 26430 243271 523047 22365 19235 797096 342080 68963 836128 257900 743653 916320 244552 76926 13925 24811 6029
4-HYDROXYPHENYLPYRUVIC ACID 4782687 3715610 82321 64573 510402 446671 96578 829707 507053 254339 396729 1081797 93002 278024 143521 269575 31121 35531 74291
1-[4-HYDROXY-3-(2-HYDROXYETHYL)PHENYL]ETHANONE 1472862 295661 810620 1991047 324470 2946659 3087252 7028194 3484574 4378568 81470 1375425 214050 92150 432870 468310 13928 11971 7201
3-GUANIDINOPROPANOIC ACID 19757570 45608212 73105136 250736 28934790 164031 25803514 826541 22984042 4108062 97045584 128946 459354 59177344 88457848 120778 2083 2609 1736.5
N-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ACETAMIDE 64298128 513468 26236 38153 87532 82061 202907 22747 671804 200639 132198 41062 224646 192735 4984073 24189 30706 35642 20206
8-[(1R,2S)-2-(2-CARBOXYETHYL)-5-KETO-CYCLOPENT-3-EN-1-YL]-6-KETO-CAPRYLIC ACID 5884949 16038027 12091191 184180208 250680048 125901136 4542923264 923198592 7864483 712800 33684072 34099680 1656848 4921692 1711247 13398993 5754808 4119346 2830601
3-KETO-4,7,7-TRIMETHYL-2-OXABICYCLO[2.2.1]HEPTANE-1-CARBOXYLIC ACID 4773831 3088067 8850485 8349125 1295208 5028817 2607866 12414819 4035373 890702 1435760 7081712 1789933 846841 883586 1367685 16080 52202 112225
1-(2-PYRIDYL)PYRAZOLE-4-CARBOXYLIC ACID 30302542 21491180 30155550 52100412 8003529 24945096 99988712 22830094 35996264 49484076 32320722 106677624 49164324 17963206 96043048 101171464 90281 141570 84264
8-[(4AR,5R,7AS)-2,6-DIOXO-3,4,4A,5,7,7A-HEXAHYDROCYCLOPENTA[B]PYRAN-5-YL]-6-OXOOCTANOIC ACID 383100 228032 617808 5002719 241658 645934 3637025 4401370 1567669 210985 197087 537195 185196 65349 248109 116503 39477 43101 33679
(2R,3S,4R,5R)-2,3,4,5,6,7-HEXAHYDROXYENANTHIC ACID 1905920 1796408 262876 62732 101639968 666811 1160528 1630839 522331 439659 1528677 2166686 12435 473002 1460411 123785 117516 417807 1736.5
4-DODECYLBENZENE-1-SULFONIC ACID 1586172 97301272 1037029 1268702 157727 470351 268713 784098 1987530 1124910 64154 753503 191344 118905752 51713 189003 202073 109507 94162
(2R)-2-[[(2S)-2-AMINO-3-METHYL-BUTANOYL]AMINO]OXYSUCCINIC ACID 8643878 9123384 3465115 111790 120995 91334112 5156110 2292470 1237212 1012941 586746 26878202 22497 3619489 817942 3707638 1582.05 1981.65 5789
(1R,3R,4S,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,5-DIHYDROXY-4-[(E)-3-(3-HYDROXY-4-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID 74635 148709 853822 37763 73393 276116 7285848 264761 347917 625117 5238 3690 5134 28661 21266 77164 1582.05 1981.65 1736.5
2-METHOXYBENZENE-1,4-DIOL 3524062 2070743 760062 11358 4457305 85627 757231 397133 109453216 4891764 12408 212371 6585428 221252176 163980 506145 1918 1981.65 207
(1R,9S)-3,4,8-TRIHYDROXY-5-ISOPROPYL-11,11-DIMETHYL-16-OXATETRACYCLO[7.5.2.01,10.02,7]HEXADECA-2,4,6-TRIEN-15-ONE 1176059 495080 2380375 3432068 375555 2461657 999144 1636299 41031 98684520 521698 742979 508934 14751663 143892 4605955 2375 2466 2965
CARGLUMIC ACID 14306814 4069208 157053 122807 26123086 9997899 758366 251694 518600 1860390 1064252 2589517 829669 2329301 606823 679040 1582.05 1981.65 1736.5
L-SERYL-L-THREONINE 438975 315512 1528911 351433 1472711 1995854 459321 1301560 1384971 3455089 1347816 2189367 27687 12466920 375508 5843710 1582.05 1981.65 1736.5
2-[(2-HYDROXYANILINO)METHYLENE]MALONIC ACID DIETHYL ESTER 31342618 36402092 17740540 30754876 17499330 41307136 28637012 17917226 24691744 24407122 33319360 21640728 28517038 36928432 36453572 30495708 29080706 33226300 32679112
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)CHROMONE 178350 117244 298711 4164 394390 1237 48011 511 83320 3393 197160 4313 10071 27122 208884 511 1582.05 1981.65 1736.5
{[(2S)-2-AZANIUMYL-4-METHYLPENTANOYL]AMINO}ACETATE 775799 13947995 770829 847468 503243 12088055 544074 816882 1238290 3918467 1188780 45034160 3289284 89943088 346323 22613392 26429 61495 33677
5-[(2R,3S,4S)-4,6-DIHYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]TETRAHYDROPYRAN-3-YL]VALERIC ACID 780842 1535398 5480610 11579262 7025292 12044027 9958670 39419600 13893357 1295665 3174911 13705910 1872629 2388786 1897401 1013803 102217 105302 142924
N-PHENYLACETYLPHENYLALANINE 21289196 1016436 1125199 229304 7635107 46258 443854 165266 6394952 1394184 76109 4160781 9665075 26097216 51762036 5868268 1582.05 1981.65 1736.5
FAHFA 4:0/24:1 37204 110679 34483584 24880578 191698 367781 68876 1015328 16760 1748226 395348 393678 43504 337228 539290 240381 1582.05 1981.65 1736.5
(2E)-3-[4-(BETA-D-GLUCOPYRANOSYLOXY)PHENYL]PROP-2-ENOIC ACID 275635 8327 657069 19599 70990 609056 539163 33769 1982628 86878 697884 1799975 134334 135291 6589 25198 22410 5260 10555
2,4-BIS(4-HYDROXYPHENYL)CYCLOBUTANE-1,3-DICARBOXYLIC ACID 76970 103488 2269842 6083258 1192572 5144950 526863 6020347 496936 459764 304409 132297 10119 31354 263230 209851 51360 10119 52711
3-{[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE 822647 5247 498993 48084 2873687 3285 11580334 3674 3285 3285 3215240 3285 454724 3285 396537 4079 1582.05 1981.65 1736.5
FORMYLANTHRANILIC ACID 1125489 787135 434850 2634736 771992 12577444 372531 11952660 463988 2603919 3837778 4341669 484966 13523144 360346 25233724 71580 34436 214058
N-STEAROYL TAURINE 58090 2784 2270089 18338 47321 22653 366788 8608 59911920 18190 147521 66743 13109 2672 51671 32175 2672 1981.65 1736.5
COATLINE B 394190 105090 175623 5671 5583423 149648 258833 1054352 4605883 114247 7431127 1177409 209030 23499 41817492 32051 1582.05 1981.65 3913
4,8-DIHYDROXY-3,7,8-TRIMETHYL-5,7-DIHYDROPYRANO[4,3-B]PYRAN-2-ONE 6660823 267130 1281271 1254406 708181 40841 3731391 17377470 28584346 20291780 46850 1660946 299546 586458 127269 495256 20389 69101 13974
N-PALMITOYL TAURINE 95845 48532 5360326 77485 609786 89760 238579 23947 15612060 11001 1564462 14953 451345 179529 343847 313920 1582.05 1981.65 1736.5
[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY][2-(METHYLAMINO)ETHOXY]PHOSPHINIC ACID 288314 149103 105391 49984 161276 97990 121197 6477 71721 461615 37945648 391002 753606 158846 1144876 51235 1582.05 2312 1736.5
XANTHINE 517579520 1610622 85049 1209821 48615504 1486276992 29418390 825482944 209490 1081882368 11620094 14172150 331144896 1086640 54539496 1611393664 59337 71054 61965
L-LEUCYL-L-THREONINE 3491248 1205507 5015630 5237085 5117593 5106612 2254175 3457674 4816769 24536506 4635599 6414271 37193012 42362480 1061360 21486776 18562 21640 24445
3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE 4800857 25693 17421606 542969 17788938 12911 21967546 81594 13229902 2654154 483231 2630 3912628 2429125 5317 17603 2678 3167 2630
(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL 3,4,5-TRIHYDROXYBENZOATE 2306781 54249 80198904 1078718 44095132 139343 144585 249277 18402252 1153043 213444 155153 8573124 337527 19940 122888 149271 44613 49745
[(2R,3S)-5-(2-AMINO-6-KETO-1H-PURIN-9-YL)-3-HYDROXY-TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE 2310156 48341 29583 2558 24964 818162 89013 182246 4870 359850 35976 1450258 3824 2558 90134 338539 1582.05 1981.65 1736.5
ITACONIC ACID 57867 446511 315677 74366 45950 9565 2460192 364325 19461 24039 168823 55230 1581 11909 17354 45660 1581 2731 2392
[(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)(METHYL)AMINO]METHANESULFONIC ACID 189903 873984 11281166 2555055 45573 240367 389977 94676 634030 111029 10579 85876 283288 41707 132884 107635 2395 1151 1736.5
PYRIDOXINE 225105 404248 54058784 18076422 345280 262658 603943 4110043 3682149 1341201 327225 414484 559463 1707901 529347 96225 43225 26143 88936
(1S)-1,5-ANHYDRO-2-O-(ALPHA-L-RHAMNOPYRANOSYL)-1-[5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-8-YL]-D-GLUCITOL 295212 39943 2520111 449 3977076 449 6605448 449 251952 37058 533875 3951 77974 3262 70830 2995 1582.05 1981.65 1736.5
L-TRYPTOPHYL-L-LEUCINE 244510 608021 919407 1903633 289150 3106784 153229 17822954 2213189 2256063 2156309 8979574 1194671 22437120 441632 2395975 1582.05 1981.65 1736.5
FAHFA 3:0/24:0 321453 429929 184151280 13499598 749829 673305 507995 529091 107080 6439304 1095892 381425 450850 384582 542695 224437 1582.05 1981.65 1736.5
(2R,3R,4S,5S,6R)-2-[(2E)-6-HYDROXY-2,6-DIMETHYL-OCTA-2,7-DIENOXY]-6-[[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-3,4,5-TRIOL 797368 316444 121963 173002 558373 117139 88558 146888 1375694 97758 530572 133395 1993942 1632350 710812 314645 1582.05 1981.65 1736.5
2-HYDROXY-2-METHYL-BUTYRIC ACID 51875 132819 147415 211633 1087800 174413 42926 123506 435820 163550 326941 77294 456475 72534 1133824 120176 32050 26557 432080
2-[(10Z)-HEPTADEC-10-EN-1-YL]-6-HYDROXYBENZOIC ACID 259134 282212 35692616 1495178 461234 1797099 208150 2105646 371149 1632437 2113516 1834342 451157 398054 1024392 2459516 1582.05 2764 20580
(E,2S,3R)-5-(3-HYDROXY-2-METHYLOL-PHENYL)PENT-4-ENE-2,3-DIOL 439188 50346 757683 1770167 324470 7911397 2644928 1185167 962389 1648572 344893 910193 40796 252473 2059030 302489 20175 11971 14709
SULFURIC ACID [(3S,5S,8R,9S,10S,13S,14S,17S)-17-ACETYL-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER 37335772 58435980 32520412 84755024 15674284 2370838 6762930 5757985 21981578 25336346 36079424 93451120 5437419 2624648 149139776 126099896 1316 3244 1654
(1-HYDROXYCYCLOPENTYL)(PHENYL)ACETIC ACID 602344 775978 3025913 547214 846318 1629857 42617348 6306388 6594322 1390001 1464068 2735185 507203 1593551 272742 1906527 413503 41834 36902
SCHAFTOSIDE 5526466 1030147 3473594 6013 3978082 8560 2106373 4252 980556 4252 8295497 45595 705049 883010 3803269 17912 1582.05 1981.65 1736.5
(2S,3S,4AS)-2,3,7-TRIHYDROXY-9-METHOXY-4A-METHYL-3,4-DIHYDRO-2H-BENZO[C]CHROMEN-6-ONE 881989 8720551 1704280 2942549 824463 99967 449888 6740936 2298229 124076 16373810 380049 130081 121005 42265 35988 3025 3198 3875
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDE 396322176 825686080 310743 154599 1055190 328433 11130433 70993488 186186 82347 38173 102081 111873 4012585 138097 8466 1582.05 1981.65 1736.5
SULFURIC ACID LAURYL ESTER 535753952 220488096 418713536 1001859776 784396480 1657681664 285233344 132872704 328463744 394579968 1630518528 574168640 402495680 515663872 261123008 173046032 3549743 3591871 3239640
3-(3,4-DIMETHOXYPHENYL)-1-(2-HYDROXY-4,6-DIMETHOXY-PHENYL)PROPAN-1-ONE 1120226 7953 229518 19265 15906 7953 1133873 15247349 478848 1287706 3398277 7953 584282 10846273 6826595 577443 25969 37419 7953
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE 30926632 40671600 16791634 21741952 15766353 2063495 10186221 4408206 18313846 8697217 67073212 62862136 2723321 3228680 39579720 23701538 1582.05 550 3056
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID 384261 20641 214137 5482 199212 30892 237292 138788 305147 88615 473306 101774 59285 41900 1240231 4764 1582.05 2668 2616
1-METHYLXANTHINE 1174467968 1013085568 40034840 69896056 61654240 117100688 484593600 893864640 540081984 650814080 6731340 178286416 27041436 101845128 2515127808 246136928 57512 117415 78540
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACID 256051 87179 506234 13538 277928 2574 1801026 61424 1314666 56150 140518 133633 47793 162453 444453 517147 3371 2574 4464
4-(3-HYDROXYPROPYL)-2-METHOXYPHENOL 486273 100658 8395828 1570027 2601839 122569 315804 1211859 4702261 181620 25777 117646 306738 73123 100265 55859 2555 2416 1736.5
2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-4-METHYL-VALERIC ACID 2846 2846 2846 2846 11123 59145 13783 2846 8450 10682 2846 2846 70077 73580 2846 2846 2846 1981.65 1736.5
3,5-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-7-METHOXY-4H-CHROMEN-4-ONE 1556277 2945 1134104 27672 8405535 92043 1358392 711898 1434800 469954 8987237 49527 715619 5231819 9425946 49122 1582.05 1981.65 2945
(1S)-1,5-ANHYDRO-1-[5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-6-YL]-D-GLUCITOL 4280786 86252 150870512 341815 11505375 77294 3737156 662954 952880 356556 3885036 114161 902260 1186271 1360416 163960 2814 2795 1147
(2S,3S,4R,5S,6S)-2-[[(2R,3R,4R,5R)-5,6-DIHYDROXY-4-[[(2S,3R,4S,5S,6R)-5-HYDROXY-6-(HYDROXYMETHYL)-4-[[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-3-[[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-2-OXANYL]OXY]-2-OXANYL]OXY]-2-(HYDROXYMETHYL)-3-OXANYL]OXY]-6-METHYLOXANE-3,4,5-TRIOL 438105 288719 1221672 48900 482646 200626 118648 2723327 500864 1922320 251332 1397481 26765 3428 40487 95975 2441 1981.65 1736.5
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-AMINO-3,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-1,3,26-TRIHYDROXY-12-METHYL-10-OXO-6,11,28-TRIOXATRICYCLO[22.3.1.05,7]OCTACOSA-8,14,16,18,20-PENTAENE-25-CARBOXYLIC ACID 115060 9484 768039 134819 46073 52871 1314635 6567174 87068 211103 43182 213311 27541 54556 50734 43288 25580 43409 9484
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 3159895 103838 890439 138137 27031018 2812 24331730 2812 16165775 5929322 21121620 501179 2352386 1422210 5367293 2804591 2812 1981.65 1736.5
L-LEUCYL-L-GLUTAMIC ACID 5119782 1042096 2504359 913046 2248458 16611078 891912 1426085 334251 7297783 3914673 5392801 1445763 28364406 146131 5703956 2581 1981.65 3074
2-[3-[4-[2-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)-1-METHYLOL-ETHOXY]-3-METHOXY-PHENYL]PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 418889 754727 13282461 16551562 2116307 202027 1744936 28155 3963523 1381574 187004 3383 665726 477215 92453 14461 3383 5640 5228
1-(2-FURFURYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID 868923 1660590 3218999 9311153 2152164 2527886 1502071 10305904 2957628 2920422 2428729 2215784 1872534 551395 1941478 2187558 22219 16726 2654
2-KETOGLUTARIC ACID DIETHYL ESTER 2303964 1001903 381173 3773008 163968 2765207 5401754 16061374 2056913 4491659 1380140 2919618 1910551 795346 523135 1027225 679404 612487 612416
1,7-BIS(3,4-DIHYDROXYPHENYL)-6-HYDROXY-HEPTAN-3-ONE 142825 433160 258458 170722640 236451 169726624 68707 1964767 481595 8184102 657300 2519516 1884904 7432634 999453 3210701 8361 12792 2463
1,7-DIMETHYLURIC ACID 217520400 490761216 37304868 166832688 12821556 100295440 7237784 311077344 37967064 26498226 32363658 116650008 46228356 29661120 133338984 163672800 38023 86276 6834
1-(3,4-DIHYDROXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTAN-3-ONE 24952 169727 793 509787 11373 793 71129 192520 7916 3788418 9376425 271728 15086 1442431 793 5255597 2380 793 1736.5
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE 7927 42459 4181230 50651 732672 9062 1679884 343898 2248549 1382029 4483235 10984 1051225 708978 3820679 2059371 1582.05 2495 1736.5
3-HYDROXYMETHYLGLUTARIC ACID 52627592 9679991 191434 131255 48338064 17054088 880061 245372 102504 1024624 253414 8157816 36820280 1464804 16020404 478637 9787720 2423359 565800
2-[2-(4-SULFAMOYLPHENOXY)ETHYLTHIO]ACETIC ACID 21531 63145 36952 67210 73068 208728 40675 21531 71804 33639 67859 70920 21531 525138 306215 68046 82114 143947 124105
4-HYDROXYBENZOIC ACID [(3R,4S,8S,8AS)-3-HYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-8-[(Z)-2-METHYLBUT-2-ENOYL]OXY-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER 550474 412487 914593 2227713 909498 1495852 640123 9143232 288713 502584 391756 135814 674235 250310 391561 760387 926787 944537 584505
(3R,4S,5R)-3,4-DIHYDROXY-5-[(1S,2R,3R)-1,2,3,4-TETRAHYDROXYBUTYL]TETRAHYDROFURAN-2-ONE 13149916 10953708 93217184 283561 1091503104 10291862 162645744 5742294 35697260 37970580 19009358 21975038 6210139 23828000 44625656 2066640 46052 253680 77742
2-(4-HYDROXYPHENYL)-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACETONITRILE 6165750 3596501 265693 70725 632699 145367 8391592 275959 11064437 299334 762983 13245466 287472 55871 3712269 20201 5997 15843 3695
2,4-DIHYDROXY-3,5,6-TRIMETHYLBENZOIC ACID 150345 134479 35993176 26196084 82179 157124 74101 202550 416670 309342 163933 541149 46644 20249 124574 65885 50287 48941 81125
4-O-P-COUMAROYLQUINIC ACID 75595 106907 14589627 223691 30144444 339773 44887 242535 146172 419778 384903 1160734 16394950 205197 1123339 627198 77220 115207 60257
(2R)-2-ACETOXY-2-PHENYL-ACETIC ACID 1268171 106503 779722 336927 348137 432460 3646539 3714464 3245732 6556570 143741 735788 191153 376675 765167 278505 238843 70381 142243
FAHFA 22:6/18:1 117570 38372 100079 430317 522070 367432 5095 461399 303266 3404 198974 297812 3054003 489256 202155 240741 1582.05 3501 1736.5
1-HYDROXYPROPANE-1,2,3-TRICARBOXYLIC ACID 3844505 923691 220785 106198 1370781 2480574 2959230 281919 3302647 232767 766499 210711 476543 36145 1086149 785553 2395 2281 2863
(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-DIHYDROXY-2,15-DIMETHYL-5-OXOTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADECAN-14-YL]PENTANOIC ACID 313233696 366862880 38891740 268012 202303696 883163 3400027 692448 58764620 6250961 622274176 1244058 119376800 52194248 267749456 733289 30383 19054 65000
1-(2,4-DIHYDROXYPHENYL)-2-(4-NITROPHENYL)ETHANONE 460116 981290 1016061 2094551 849828 10394005 1470463 3334488 553358 14522882 2273054 1438934 677962 91857872 12201682 3030762 38252 49100 29719
(2R,3R,3AR,6S,6AR)-2,3,6-TRIHYDROXY-3,3A,6,6A-TETRAHYDRO-2H-FURO[3,2-B]FURAN-5-ONE 568295 18713528 36622 46178 98173 193562 1491656 240847 32338 751501 502211 1379952 60601 213851 242828 25181 1582.05 1981.65 1736.5
2-(3-METHYLBENZYL)SUCCINIC ACID 341169 1145827 1359543 2406050 1027729 575953 1130920 2553132 3799697 2894987 657400 1055017 873591 244658 4172576 1413397 304920 240718 252484
2-METHYL-6-{[3,4,5-TRIHYDROXY-6-(2-PHENYLETHOXY)OXAN-2-YL]METHOXY}OXANE-3,4,5-TRIOL 291031 71699 52937 95824 72161 49860 1068748 70236 103724 21616 838973 4902332 1984771 51072 212955 450260 3525 2971 2658
(3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2-YL]OXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2,3,5-TRIOL 19769742 3612119 446462 27860 1490861 117883 2289673 34033 1639563 39780 3158906 1198184 7648 110977 6961222 193481 16613 26443 11681
2-[[6-(4-ALLYLPHENOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 313190 2313 3344 8756 4076074 1103 3146959 1571 222299 56975 99907 492 492 7080600 6768491 38431 1582.05 1981.65 1736.5
3-PHENYL-1-[2,4,6-TRIHYDROXY-3,5-BIS[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]PHENYL]PROPAN-1-ONE 449457 2209 28282 31428 418700 17472 379282 401967 189393 446428 20492 46637 2209 423291 2478984 14689 1582.05 1981.65 2209
1-(2-HYDROXYPHENYL)-2-PYRROLIDONE 1392815 743818 2076560 1842364 929236 431301 2967864 5039082 11692571 3371427 530111 202156 20539 299932 191466 154247 3488 1981.65 3798
4-[2-HYDROXY-2,6,6-TRIMETHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CYCLOHEXYLIDENE]BUT-3-EN-2-ONE 515015 48557 2448331 82405 3142831 80071 14430834 612335 725807 876473 16853386 84860 216364 2095347 527240 510394 1582.05 1981.65 1736.5
4-BENZOYLOXYBENZOIC ACID 1863462 1707298 1174517 1632752 1777343 2555629 4796087 8398716 12061919 1324035 2821981 8541523 2651275 72599904 2470173 1539135 1887031 1743383 1642237
3-SULFOPROPANOIC ACID 110256488 268581440 572718720 32409686 882291 1016728 10728325 45153504 7329415 280155 229866 87490 1855095 225459 86202104 34450884 56493 27734 49575
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-6-(3,4,5-TRIHYDROXYOXAN-2-YL)-4H-CHROMEN-4-ONE 5514567 1027640 3470879 7871 3976165 19303 2104942 2995 980556 4252 8286210 45595 705049 883010 3800714 2995 1582.05 1981.65 1736.5
N-[(2S,3R,4R,5S,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]ETHANIMIDIC ACID 2658291 7511311 439171 6307833 3183660 18951670 300578 1870099 782079 11126156 104652 66462748 6895783 10856984 789646 36412700 2513 2682 1736.5
2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE 240655 8426 625345 14334 555930 5107 27428026 150640 492097 62149 144361 5952 264442 4377 43493 45216 991 2747 1736.5
2-(16,18-DIKETO-17-AZAPENTACYCLO[6.6.5.02,7.09,14.015,19]NONADECA-2,4,6,9,11,13-HEXAEN-17-YL)ACETIC ACID 74058 32791 2537309 885 1486979 885 787994 64537 4417961 1218338 885 885 22670 6488 2548 885 1582.05 1981.65 1736.5
CATECHIN 7-O-APIOFURANOSIDE 441370 103410 76498408 19747724 508258 13891374 310302 253283 18974914 142498 324524 115225 8675210 40387 49949 67333 173646 211224 20749
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL 47584 2126675 150075 322666 414904 4676 13109090 67119 2974978 141376 1465972 13371 1297844 3202 171933 9949 1582.05 1981.65 1736.5
N-ACETYLTHREONINE 87933 55358 115989 298560 1360090 3664137 19945 150529 431223 44603 25841 231310 63846856 749603 280035 81796 116784 85393 88692
4-[5-(6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTOXY]-4-KETO-BUTYRIC ACID 36670180 114395664 317539104 69704968 1590282880 4664825 8667991 9239955 1275782528 786750912 2131067904 159607456 2823225344 2381782272 56617796 208367312 215068 119285 410117
(3S,4R,5R)-1,3,5,6-TETRAHYDROXY-4-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE 10213661 18766174 908867 281572 2083618 380526 15697035 2353979 398887 1886076 12352227 5125319 3160 1048522 803699 1099830 699914 483395 476243
CATECHIN 674344 45643 43524 490930 1002023 1612435 6184940 1822705 43351 64986 246296 420234 131065 89863 242207 260428 3414 1981.65 2653
5-[(E)-2-(3-HYDROXY-4-METHOXY-PHENYL)VINYL]RESORCINOL 290078 64807 1321150 6487 15448339 167511 15772196 149339 8878335 976429 775462 319249 22481 281636 363707 1302525 2809 2683 2651
5-(4-HYDROXYPENTYL)RESORCINOL 272770 513542 241633 22663490 96905 406866 607058 9302788 337926 283471 942346 451860 331316 360192 290600 180397 1582.05 25029 16674
5-ETHANOYL-8-OXIDANYL-1H-QUINOLIN-2-ONE 30783 22830 40600 22830 20802216 22830 239379 22830 19140090 3390509 22830 22830 31079 22830 25500 22830 57420 33958 41452
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID 2-BORNYL ESTER 761865 23108 12585296 65424 7956272 1176490 399100 1512420 1145187 309814 117463 49166 10767 2775688 9188 20809 5627 3589 5360
2-[5-[3,4-DIHYDROXY-6-METHYL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-2-(8-HYDROXY-5',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROPYRAN]-16-YL)OXY-6-METHYL-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 9132647 15720 175635 18912 2135292 44357 103366 14033 359102 14033 23551 744108 14033 1833873 2623953 6322748 1582.05 1981.65 1736.5
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL 16590528 15844233 1168691 2462888 198027 108176 28949494 107439752 13547224 16509747 26964 92815 74064 45071 50895304 58810 1695 2228 1566
2-HEXOXY-6-[(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-3,4,5-TRIOL 6406 183469 244797 84256 4976260 375047 2895186 26785 456676 6406 1305264 6406 3325680 39671 800525 114122 1582.05 1981.65 1736.5
2,3-DIVANILLYLBUTANE-1,4-DIOL 779959 802 6361489 7947091 528617 346119 565646 215294 1809921 75695808 15235 130300 11075 532385 17682 64877 2551 373 1736.5
PALATINOSE 99794680 9679189 173719 16801 4934104 70066 8403364 215535 617763 83701 42005724 1509011 2803884 5211138 32300448 1675465 566136 7881 216915
L-TRYPTOPHYL-L-GLUTAMIC ACID 131210 92421 47930 2745 440285 301159 18452 62343 39090 261334 143294 302881 544871 5799326 30026 257993 1582.05 1981.65 1736.5
ARABINOSE 3007042 2486769 993788 870358 3607082 4725716 1277042 1760756 2832710 6044954 3282520 8754377 3003043 4646903 2404425 10097021 165697 72290 97793
(Z)-3-(4-HYDROXYPHENYL)-N-[4-[[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]BUTYL]ACRYLAMIDE 279089 133803 2597700 2792 245075 98830 1388716 124812 13954805 154696 129001 46597 12491 536185 526971 1445 2546 3463 2877
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID 4297253 231950480 16906 1721949 465846 2539810 429638 3092186 122463 40654 193176 187348 854173 7642401 545719 57059 413 1981.65 1736.5
2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OL 12665062 3968983 1097170 49030 31058 73383 3138 18853 5350 8649 3661 7407 142923 31595 36477 54357 1582.05 2367 1736.5
4-ACETAMIDOBENZOIC ACID 555980 2598025 303111 1726728 290957 85368 245802 22261784 149269 169062 225519 1022272 2224560 126836 5697545 308973 282024 269825 311363
MELILOTOCARPAN B 46910 14302 2118254 1875202 27021 26689 77022 12913499 104015 58804 23513 84320 172998 51680 24997 234178 2831 1981.65 18032
L-METHIONINE S-OXIDE 7639934 4081733 12265511 30891124 23020144 89847840 6484423 41471280 14970375 44026884 7394771 35812344 1564194 48253268 59234352 69822184 5465 5106 5905
FAHFA 16:0/3:0 655237 1218154 2388255 4381030 577474 3829030 1977705 1946852 526535 587555 4156367 3260578 1089905 1064771 1517281 1877594 155247 133756 36707
4-(6-KETO-2-METHYL-PYRAN-3-YL)BUTYRIC ACID 114897 105120 2434387 41458 324794 705943 1034681 1015566 11681636 217560 52330 1137486 171610 301206 146840 142840 201804 103065 57304
2-[(3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-6-(2-METHYLBUTOXY)TETRAHYDROPYRAN-3,4,5-TRIOL 1572150 386414 90277 29261 9091937 103207 901231 19296 10114105 6223 13456429 808640 8890633 3281 3814263 411949 994 2640 1736.5
KETOISOVALERIC ACID 89275544 33981096 893274 3284266 9249683 167754 1293262 2411849 1563977 453296 15017016 237203520 3694037 1116655 12222433 2240228 118296 159187 160191
(2-{[(2R)-2-[(9Z)-HEXADEC-9-ENOYLOXY]-3-(HEXADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 69186 992950 573829 2172159 313032 211858 619299 154503 235085 260082 14832951 135444 84483 875388 195057 166214 4353 3268 3842
ALPHA-D-MANNOPYRANOSYL-(1->3)-D-MANNOPYRANOSE 67222672 17745470 6264537 3584750 21383616 819497 20159078 3549877 24450296 3818497 50842268 14008446 3628720 2406986 124097936 10501088 609248 24498 284125
N-[2-(5-HYDROXY-1H-INDOL-3-YL)ETHYL]-5Z,8Z,11Z,14Z-EICOSATETRAENAMIDE 200908 214397 2866836 979883 346852 366676 11394891 33597556 13133558 4088453 262298 155468 68877 951194 615962 1457753 2663 1981.65 1736.5
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)CHROMAN-4-ONE 394190 7553 175623 17385 5581614 34676 258833 1632114 4602109 114247 7429435 1176937 209030 23810 41793272 2950 1582.05 1981.65 2950
3-SULFOBENZOIC ACID 6696451072 5493622272 1066397 19626078 9877346 9708 169627248 500242624 24394 19415492 29557520 18873832 95032 5496571 3540428 23221 200704 129110 257689
(2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-7,9,13-TRIMETHYL-5'-METHYLENE-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROPYRAN]-16-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 258325 341544 775182 124352 137164 377693 3065425 223844 2301509 130742 101644 102247 61646 103918 467363 48404 4939 2236 3250
(2E,6E,10E)-13-[(2R)-6-HYDROXY-2,8-DIMETHYL-CHROMAN-2-YL]-2,6,10-TRIMETHYL-TRIDECA-2,6,10-TRIENOIC ACID 2815089 5866572 4947492 21705990 1302775 5008446 232570 4059332 8819076 3958550 10072248 7517917 845802 279804640 82471656 24456294 15858 9407 19024
(3E,5E)-2-(4-KETO-4-METHOXY-BUTYL)NONA-3,5-DIENOIC ACID 69505 175918 575806 427924 201466 185665 152518 1333845 264659 968255 424618 109915 193141 372433 99713 568385 56514 26299 59986
(4AR)-5-HYDROXY-7-ISOPROPYL-6-METHOXY-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID 9489670 3541677 912680 873110 336847 2237758 746462 10536899 877972 677049344 5511894 16889490 69224 133956304 649172 16941108 2921 2989 2515
GAMMA-TOCOPHEROL 4536881 15798697 13608001 126093552 1309737 9489480 9556508 31427942 4140059 5367791 31616096 18970214 118118 5248294 123423752 31911886 2579 1981.65 1736.5
6-{[4-FORMYL-2-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-8A-({[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CARBONYL)-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YL]OXY}-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID 1144482 2695196 801307 5743 1254885 62394 2047725 5743 421752 136034 834556 455386 1669468 2785582 1714030 1625590 1582.05 1981.65 1736.5
(2E)-3-(3-HYDROXY-4-METHOXYPHENYL)PROP-2-ENOIC ACID 357678 428627 131757664 514597 1490035968 699838 12968699 67847 36225040 5186996 101329 92120 53440084 153164800 388555 302506 15938 7192 23820
2-HYDROXY-6-[(8Z,11Z)-PENTADECA-8,11,14-TRIENYL]BENZOIC ACID 49741 142391 180021776 5880559 3827606 12319284 446349 204892928 466502 224785 413421 78167 1220421 732938 600773 132647 10370 6596 1874
ARABINONIC ACID 13149916 10953708 93217184 283561 1091503104 10291862 162645744 5742294 35697260 37970580 19009358 21975038 6210139 23828000 44625656 2066640 46052 253680 77742
(1R,3R,4S,5R)-1,3,4-TRIHYDROXY-5-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID 766035 35691044 90276272 27574 2933518 57968 120223704 231037 111590200 14622458 6896271 69733 1215509 44179 4172704 47053 31538 41204 83179
4-(2,3-DIHYDRO-1H-PERIMIDIN-2-YL)PYROCATECHOL 80660 230767 1169594 2061412 490188 155156 370976 8923044 608845 602777 124184 1626238 807628 937125 625907 289669 41707 103981 19387
4-[(2-HYDROXY-1-NAPHTHYL)AZO]BESYLIC ACID 17358180 19381036 1582777 452972 143444 227622 663948 1128025 2067930 657340 245702 185131 54795 54795 8111521 889733 1582.05 1981.65 1736.5
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL 255369088 247620480 73600192 99880920 8720681 9023526 383025280 713398912 238465824 273961632 4949556 7234334 9697520 273090 488516384 140475 22821 17079 48737
2-(2-ALLYLPHENOXY)ACETIC ACID 41039 80498 222234 13858 211652 24447 91333 721803 1674079 2024478 44005 105296 53759 6948 9479 23328 2731 8580 1736.5
N-MESYL-6-(2-PROPARGYLOXYPHENYL)HEXANAMIDE 532039 344806 341802 2237591 249219 4279122 288182 1533710 222502 72502024 1041837 956183 165383 419340 281854 1832492 6206 4818 3934
2-({[3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}METHYL)-6-{[(2Z)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}OXANE-3,4,5-TRIOL 3329 2265720 67320 16265 4982796 181805 257707 137086 168637 56074 1038107 3767138 235118 1966621 722820 3329 1582.05 1981.65 1736.5
(2-HEXADECANOYLOXY-3-TETRADECANOYLOXY-PROPYL) 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 57570 1456475 1887 1887 124048 201584 1887 602515 149805 102127 2274013 68571 151424 441270 17018 44592 3687 4893 1887
GLUCONIC ACID 294408 2708734 21088400 56508 95191248 5173046 9966128 2244617 3763315 702471 931628 4351744 1803479 18282258 7320314 2219259 119052 72667 47701
6-AMINO-7H-PURIN-8-OL 2126881 274867 6861469 14332766 1204328 12623353 1134420 3803177 2419386 26506518 1471146 7378655 694945 7750082 3347709 29661378 1582.05 2921 2610
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID 64440500 68022600 5432292 3674661 41713140 431953 430459 88658 58727076 31892536 341965984 3020461 30457290 17387688 81031984 4743349 3258 19054 65000
(4Z)-3,5,5-TRIMETHYL-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXYBUTYLIDENE]CYCLOHEX-2-EN-1-ONE 247551 232435 308881 158671 768963 102545 116797 133136 372117 9600 10699385 57052 28041576 2627 4157 14986 2627 1981.65 1736.5
N-AMIDINO-L-GLUTAMATE 36554176 69652896 13920283 13061012 429968224 448900640 6716420 42808876 10136590 26375660 10744430 284550208 2065322 401206144 2574358 42146176 172988 227751 90024
(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE 171331824 113348368 26534722 6405140 152021504 5159432 154219248 7555972 86415848 11130158 316483232 26641198 8340053 8903019 57690836 6713737 143175 108787 81810
SULFURIC ACID [(1R,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTYL] ESTER 864776 595874 1076623 37793 11876872 6747 22733838 38797 41397048 32839 29476484 10485 2131077 120044 19401962 45812 1582.05 4106 1736.5
(E)-4-HYDROXYNON-2-ENOIC ACID 9263839 2708744 24927174 54780776 16967806 13322002 13383135 17192420 11074355 8610605 14956723 16009539 2865524 4668611 14354957 4888874 76982 60906 61217
2-(4-BROMO-2-METHYL-PHENOXY)ACETIC ACID 2066992 2962354 606412 375445 7947522 104270 934205 4224862 3012557 1883139 11937166 281289 21189624 13755985 8872368 401918 1582.05 1981.65 1736.5
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 1492730 690573 341091 71228 125782 2239816 242852 71756 1499687 673540 1426555 2265039 1496620 3976778 1386856 1428211 1582.05 1981.65 1736.5
FAHFA 2:0/24:1 784564 1188632 9304433 5178942 609503 1236511 254580 434601 147381 38596260 522255 679799 1795750 530125 790475 817134 1582.05 2775 1736.5
(2S)-2-AMINO-4-{[(1S)-1-CARBOXY-3-(METHYLSULFANYL)PROPYL]CARBAMOYL}BUTANOIC ACID 2430 123553 2631 2430 575365 721426 2430 455814 10338 30816 40220 532640 12088 1292853 37965 47081 2430 1981.65 1736.5
3-(3,4-DIETHOXYPHENYL)PROPIONIC ACID 220043 103920 22363908 34906048 1240894 21704840 464538 9211046 1304008 7040131 1268939 2064613 302452 3666276 4474256 6964485 2905 4183 1736.5
2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-4H-CHROMEN-4-ONE 2133528 3236894 22592008 77812 8000683 22159 5063842 981710 10566213 6116272 17002094 3623 2731859 54502764 6232944 314867 6995 14545 3623
2-(2-AMMONIOPROPANOYLAMINO)HEXANOATE 199198 6574 74790 33332 208746 14995 51808 192866 144447 33284 252855 507117 26339 40829 43155 469906 3103 2738 2520
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE 938181 1980 770177 6823 3001686 3037 2741427 1980 85211 25728 3280777 2227 512326 3196 2756124 1980 1582.05 1980 1736.5
FEXOFENADINE 16385 19704 67542 244682 4074502144 5470950912 74927 15981 19543 4595 4595 4595 243908 4595 17572 4595 6684 4595 10728
ALPHA-D-GLUCOPYRANOSYL-(1->4)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-D-GLUCOSE 3824408 877885 2838410 400192 4911336 282680 48896072 67936 89156888 193436 67351240 133485 9100919 53182 66968240 116422 106985 124983 9228
3-(7-METHOXY-1,3-BENZODIOXOL-5-YL)PHENOL 449911 36264 13457356 3082 1235903 5295 3320992 46287 41706216 1460261 3082 4093 38837 266062 26113 13395 1582.05 3235 1736.5
12-HYDROXYJASMONIC ACID 649450 4203786 2329853 433680 835841 313389 641714 388980 1219577 3600171 1314519 2694207 100626 299860 1626586 690636 2936 1981.65 2906
MONOISOBUTYL PHTHALIC ACID 1229618 1169481 938695 1440527 1269049 1565625 1090454 2854453 2728894 2749231 1506970 635915 2276585 1997159 1177104 1226114 326274 397191 339175
3-HYDROXYNAPHTHALENE-1-SULFONIC ACID 2297447 9507315 239556 135159 854252 302557 1994596 921633 1609906 826860 666463 1177127 470626 796878 998882 259334 92040 1981.65 1736.5
1-(CARBOXYMETHYL)CYCLOHEXANECARBOXYLIC ACID 2713313 1735469 1825613 1354771 1477975 3955390 459730 5661939 1107858 810451 2099619 6968073 1159442 358763 686005 685425 114221 357653 38212
2-[2-[2-HYDROXY-5-[(E)-3-HYDROXYPROP-1-ENYL]-3-METHOXY-PHENYL]-3-(4-HYDROXY-3-METHOXY-PHENYL)PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 158533 89266 144561 12642 257008 12642 2429739 432544 127668 148890 544567 30342 349327 422422 141528 37385 1582.05 1981.65 1736.5
XI-NOREPINEPHRINE 51451 5231 224727 74203 402336 165286 644036 267105 106773 52084 38352 130782 6864630 35187892 173025 2386 1582.05 1981.65 6355
11-HYDROXY-9-(HYDROXYMETHYL)-2-(METHOXYCARBONYL)-2,6A,6B,9,12A-PENTAMETHYL-10-[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID 98841 90300 34590 22247 1644178 61692 381300 52223 144433 245386 338284 57369 384941 49969 564342 107521 1723 1981.65 1736.5
VITEXIN 4280786 1147 150870512 341815 11505375 77294 3737156 391951 952880 356556 3885036 114161 902260 1186271 1360416 163960 2814 2795 1147
1-HEXADECYL-2-(9Z-OCTADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE 32950 1650863 3765 1268 127596 1787 1268 1268 16442 62071 482692 1268 526514 3251503 4581 19361 2818 3051 1268
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-METHYLPROPYL]CARBAMOYL}BUTANOIC ACID 157826 319821 137626 73399 6283216 821509 923752 327820 2009593 268975 181630 1619528 501057 1377434 290009 231725 1582.05 1981.65 1736.5
2,3-DIKETOINDOLINE-5-CARBOXYLIC ACID 624233 287144 2839455 47720540 2699859 578659 1822471 540251 8410845 853671 1801726 1671891 2386344 304366 3096591 2428130 1582.05 9079 1736.5
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE 738872 203169 324883 138713 1147850 1463342 351035 1500680 510362 514632 2488759 2059871 191872 510841 603372 1102615 1582.05 1981.65 1736.5
4-(3-METHYLOL-4-VANILLYL-TETRAHYDROFURAN-2-YL)PYROCATECHOL 4162266 501846 15169696 3660199 19174452 184063 27846346 525033 29042298 2094787 245280 31656 1015236 15487403 31656 100958 1582.05 1981.65 1736.5
(6E,10Z,14E)-2-KETO-6,14-DIMETHYL-3-METHYLENE-3A,4,5,8,9,12,13,15A-OCTAHYDROCYCLOTETRADECA[B]FURAN-10-CARBOXYLIC ACID 7395760 3655156 2811541 12896148 183792 26677710 241807 8175505 371960 795509184 1289230 6916031 64427 131158760 204229 59749096 2777 3231 1736.5
(2R,3R,4R)-2,3,5-TRIHYDROXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-VALERALDEHYDE 103011936 102847112 840474 1352670 11176139 75704 30725712 1609949 6669043 1330342 18410838 892940 40005 810655 5509110 537855 565169 513031 216915
N-ACETYLNEURAMINATE 52165644 15036884 240446 3262918 1054397 37952868 302144 28783 1233881 552482 311735 210819264 319407 4675937 670447 4087258 2399 2524 2682
(2S,3R,4S,5R)-OXANE-2,3,4,5-TETROL 1700717 2673546 3048067 32346112 28733372 43616780 1490448 2362772 3595261 7341552 6149516 3266073 1479349 917663 4704699 7480685 2677411 1134138 1053307
BENZENESULFONIC ACID 100146 215970 112841 459013 44119 241536 112114 1438236 126803 137374 777997 165838 146367 89595 875557 7501661 12685 7226 16475
L-SERYL-L-ALANINE 246431 5606922 305993 17260162 298461 35818656 71385 14345673 5761825 49896512 7994135 52246376 104615 2247043 213468 91900400 63565 33772 20835
L-VALYL-L-SERINE 492599 962253 717201 1433745 783599 2072945 436022 1855403 1032900 3363098 1399690 1391470 50656 15151125 614215 2214495 6890 31760 27157
3-CHLORO-5-METHYL-PYROCATECHOL 109550 43660 1206508 211853 12131763 363027 268322 24250 28701052 200042 30089 3082 30466 30759 11513 128029 2860 3053 25663
(1R,9S,10S)-3,4-DIHYDROXY-5-ISOPROPYL-11,11-DIMETHYL-16-OXATETRACYCLO[7.5.2.01,10.02,7]HEXADECA-2,4,6-TRIENE-8,15-QUINONE 210438 8322 2920511 176770 109314 2099080 612851 365464 191241 16629581 194890 341077 102307 12580619 24928 1736012 3188 3631 2522
2-AMINO-3-METHOXYBENZOIC ACID 84454 313673 1060043 5536029 119165 443472 560572 995782 2923027 1585981 270485 7457396 232356 345999 132228 133989 66237 79324 108436
3-(2,6-DIHYDROXY-4-METHYLPHENOXY)-5-METHYLBENZENE-1,2-DIOL 5148681 277852 32471310 4216549 16635202 8844181 180996000 10946951 475128192 45119560 38036008 3160988 4465702 16145987 643098 1618993 73090 100811 105815
2-(4-BROMOPHENOXY)ACETIC ACID 2226887 3149145 459298 1092143 7288009 505516 1054212 114089 2824292 3759665 11960178 406556 21062648 12784463 8715583 557155 1582.05 1981.65 1736.5
GLUCOSAN 1147745 9948 1630048 21500 493352 1800650 8665106 78890 5307883 55609 499885 279988 2340686 144872 2365448 391054 1582.05 1981.65 1736.5
L-ISOLEUCYL-L-SERINE 482602 734830 848988 354906 648280 37713652 829595 2633356 1398321 2940940 1145844 1899163 80667 15139730 350564 3764857 15387 36254 119681
FAHFA 3:0/23:0 1007353 821012 79279488 9248206 1718609 1446969 680336 786191 581475 33306894 4458558 1556285 347355 1752191 572931 490782 1582.05 1981.65 1736.5
1-(3,4-DIHYDROXYPHENYL)ETHAN-1-ONE 1310754 183033 225886656 1593508 44158152 1850936 23122704 1383060 138923024 11372301 95590 68762 13169769 4810014 55026 172646 2974 431 5858
6-[[4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYCARBONYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-4-[4,5-DIHYDROXY-6-METHYL-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 2279 13885 214939 17714 96930 8502 190789 4068 39238 95614 8991 33234 52223 5700 54654 9087 1582.05 1981.65 1736.5
1,7-BIS(3,4-DIHYDROXYPHENYL)HEPTAN-3-ONE 13007031 666962 26424402 1837232 22025442 7227241 309952160 7131936 1026357824 55232240 68470056 2568171 1010279 53798328 1084322 1725091 52338 44330 59852
3-FORMYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER 39896632 39781788 32517008 38117628 3709163 45598156 3838251 39986548 6186122 10587108 106435408 24998942 2175621 16764358 4290679 47278188 63579 62277 89508
NARCISSIN 1957330 446409 578194 3384 1646307 3459 2126609 3384 246618 15237 1856163 3384 272708 3384 915346 3384 1582.05 1981.65 1736.5
2-ACRYLAMIDOSUCCINIC ACID 129110 117182 151485 2806 7423 36683 451485 959680 698426 16961 77392 151164 28811 2622 115755 11391 1582.05 417 2706
5-OXOTETRAHYDROFURAN-2,3-DICARBOXYLIC ACID 1851196 166983 1006154 27800 1640960 274678 4394978 268422 2259543 99008 4492943 261002 240969 198178 64251 49400 5626 5169 315101
SULFURIC ACID [(2R,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2,4,6-TRICHLORO-3-[2-[IMIDAZOLE-1-CARBONYL(PROPYL)AMINO]ETHOXY]PHENOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER 120326928 3923 5820553 2742 22917064 15683 27478112 417 5973991 59109 417 145363 3696421 41324 417 417 1582.05 1981.65 417
(2R)-2-[[(2S)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]PENTANEDIOIC ACID 2757123 3592345 985083 549014 6142873 26282518 1303685 5046865 916499 3241167 2754702 14019854 11384305 10782948 193550 3207363 317 1981.65 2645
5-HYDROXY-2-(5-KETOTETRAHYDROFURAN-2-YL)-2-METHYL-7-METHYLOL-CHROMAN-4-ONE 247885 295686 963708 1771529 327340 7899487 788270 1028776 3488323 1558211 350600 1378558 78242 136566 432870 310134 4831 15944 18953
ACETIC ACID [5-(3,4-DIHYDROXYPHENYL)-1-[2-(3,4-DIHYDROXYPHENYL)ETHYL]PENTYL] ESTER 629426 682745 188766 367453 205105 308482 359127 12920661 1720541 283253 61799 71080 64131 221694 151654 174183 2644 2546 2520
ISOROSMANOL 952032 1242042 21600112 1017637 322236 1360718 2323 277247 155094 19198256 31494 172147 140645 2006944 154339 911547 2323 2520 2823
(Z)-7-[(2R,3R)-3-[(E,3R)-4-(4-IODANYLPHENOXY)-3-OXIDANYL-BUT-1-ENYL]-7-OXABICYCLO[2.2.1]HEPTAN-2-YL]HEPT-5-ENOIC ACID 553158 425124 407627 637328 3703280 3412470 270357 292461 574633 246254 322396 491352 191393 545084 676559 175544 94275 1981.65 94525
4-[5-HYDROXY-7-(4-HYDROXYPHENYL)HEPTYL]PHENOL 210438 129651 2920511 23098498 109314 2895553 612851 80180 191241 16629581 194890 341077 294901 12580619 24928 1736012 3188 2890 2522
OCTYL HYDROGEN SULFATE 572095872 717528640 119220496 597769152 101637032 157361328 132124744 44284276 112305248 158158144 339575840 1800902528 11925339 47335564 517673952 3149113600 8659 8036 15869
3-HYDROXYBENZOIC ACID ISOPROPYL ESTER 1242603 316181 17644826 20869736 3423874 3034343 23699940 45037392 17011556 46202820 3972841 3076625 2771635200 2303601664 723163 11149101 849643 876537 834710
TRICHODIMEROL 2769056 274787 743602 2274382 1595467 2242432 2625171 6976024 1687153 919814 830058 1246427 63992 467167 622113 383175 456 1657 858
5,6-EPETRE 13508842 2462563 24770260 19638608 10354666 13846058 8766380 52524488 1227074 3047316 25932058 46896120 2916373 2217654 12906539 9604115 272958 307289 268413
(3R,4S,5R)-3,4,5,6-TETRAKIS(OXIDANYL)-2-OXIDANYLIDENE-HEXANOIC ACID 175388304 1330509696 8655428 1334724 434416448 9699298 1234177280 7655412 657763648 9873802 243048048 30199484 6750082 78216856 25557922 3870455 105491 79590 53797
7-HYDROXY-3-(2-HYDROXYETHYL)-4-METHYL-2H-CHROMEN-2-ONE 30800322 17024 122857136 52696 11132817 219313 40926940 2514 102743032 530777 1134821 76195 1392299 67451256 2514 65933 1582.05 2514 1736.5
(1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYCYCLOHEXANE-1,2,3,4,5-PENTOL 420540352 72261888 9444110 2192309 48180196 1525461 139953392 3638620 38959652 6407173 147192704 25849026 4378371 6630916 155037104 3556134 566071 514658 28098
4-[2-[(2-ETHYL-2,3-DIHYDROXY-BUTANOYL)OXYMETHYL]ANILINO]-4-KETO-BUTYRIC ACID 334459 1073009 217043 181464 6576277 1518123 1829961 187135 13658761 1568494 1440339 252558 262122 1978145 912839 113078 126489 22145 138813
6-[4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZINO]BENZO[B][1,4]BENZOTHIAZEPIN-2-OL 187678 157020 71548 382469 457298 128338 20637 53497 131061 47853 9741 5724 50397 5194 41681020 29799718 1582.05 2163 2818
2-METHYL-3-HYDROXYBUTYRIC ACID 4573337 3920204 689399 3748699 2551430 32721272 1023496 7303872 388813 156092 2138400 69261616 10048891 2673135 3689226 4620228 162752 53489 89058
CURCUMIN 2076779 650532 429267680 364168992 748169344 42080504 178432 558194 234710 879861 69328 352326 122947 496670 12138546 340833 2508 2543 3098
ETHYL 3,4,5-TRIHYDROXYBENZOATE 3181 191594 252432160 715833 41951352 1272369 416245 3181 11031943 1474257 3181 814991 3181 3181 15025 764259 1582.05 1981.65 46308
2,4-DIHYDROXY-3,6-DIMETHYL-BENZOIC ACID 13000674 358961 6734958 10417449 22019618 1884163 309841920 1152254 1027740736 75214696 68412992 7567381 1014258 2162232 2013985 3260070 30087 104728 41478
FAHFA 3:0/22:0 753167 2335813 53509020 5618788 288951 1016910 115153 1553176 180660 6900791 423704 495380 354300 217796 454334 372452 3630 2890 1736.5
2-HYDROXY-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE 31816 10184 3325196 36081 1293275 8911 3059772 157754 5008809 792544 8911 43824 33290624 99434 8911 43312 17643 35794 27881
COPROPORPHYRIN I 1776695 82399 503 256556 503 25205 7247 74231 2788 4461 4167 19018 834522 5014 832056 503 1582.05 1981.65 1736.5
(8Z,11Z,14Z,17Z)-5,6-DIHYDROXYEICOSA-8,11,14,17-TETRAENOIC ACID 2357318 976788 4540569 5775174 2685584 2917353 830430 13884585 1855818 11798440 1912793 3917339 264158 1301705 2438702 1555043 5939 4267 27117
N6-METHYLADENOSINE 1793716 406382 941957 422004 253009 651304 511300 55782 813443 151079 105117 242008 247542 211192 217453 586669 8946 12400 10081
2-[(3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-6-[1-METHYL-1-(4-METHYLCYCLOHEX-3-EN-1-YL)ETHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL 5437180 2233722 296979 151385 180978 1106287 101369 137086 43265 1226376 1038107 3689047 175932 78737 722820 22165248 1582.05 1981.65 1736.5
2-BROMO-5-FLUORO-ISONICOTINIC ACID 5361 5361 5361 5361 604705 5361 5361 4195716 5361 5361 5361 5361 5361 5361 5361 5361 1582.05 1981.65 1736.5
(1S,3R,4S,5R)-1,3,5-TRIHYDROXY-4-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANECARBOXYLIC ACID 148017 139505 1212779 7207 72018 64731 7345891 230658 1147846 53605 3156386 122154 1230112 64903 238612 56780 47906 1981.65 10613
5-[(2-CHLOROACETYL)AMINO]-2-HYDROXY-BENZOIC ACID 9819263 214123 36273004 110145 122797192 309212 4476568 619807 117959376 12033342 10485341 12850 2623018 2925967 4776870 339317 46282 12850 63460
GAMMA-GLUTAMYLTYROSINE 244157 63362 246090 5507 456557 184673 100732 53969 50010 59813 39740 833505 42204 402736 70329 67498 1582.05 1981.65 1736.5
9-KETO-9-METHOXY-PELARGONIC ACID 7354763 3360443 8880816 8747565 19781222 7022052 11543641 15647776 3820722 572057 13169901 7519850 9742117 934077 3881361 621636 5399086 5680356 5591225
L-ALANYL-L-GLUTAMIC ACID 76244 185107 40120 26410 449004 4962439 361269 1095620 47411 147636 116886 806539 44955 9737503 32252 272318 20691 7239 7202
2-AMINO-5-CHLORO-4-METHYL-BESYLIC ACID 132124 51074 6311158 342588 10857 240580 80237 140157 12970 203261 75908 31233 2268 4675 13534 15193 425 251 1736.5
5-HYDROXY-7-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-HYDROXYPHENYL)HEPTAN-3-ONE 472534 269040 21624430 1084177 322236 6100543 2323 265409 155094 18217084 993689 18200 140645 1521278 142343 1046285 2323 2520 3631
SULFURIC ACID [(8R,9S,10R,13S,14S,17R)-3-KETO-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL] ESTER 4870225 25321240 4228327 630942080 1744735 616210816 2282047 558520384 2812974 21904482 24526496 187631184 62437 387863616 10068127 162673536 1582.05 3457 11551
3-(4-HYDROXYPHENYL)-1-[2,4,6-TRIHYDROXY-3,5-BIS[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]PHENYL]PROPAN-1-ONE 193886 1229 986655 1229 534517 1229 688796 1229 1138434 13943 357986 1229 91943 33331 108181 1229 1582.05 1981.65 1736.5
3-AMINO-2-(4-CHLOROPHENYL)-2-HYDROXY-1-PROPANESULFONIC ACID 197263536 161731712 36278040 9741646 517861 1357123 4578198 132461720 3573937 1109273 2799064 15265100 2310369 2844012 58813740 18338352 3732 1981.65 420
2-LACTAMIDO-3-METHYL-BUTYRIC ACID METHYL ESTER 252456 870641 1477606 4347970 26793738 3375859 3367024 13478914 8619436 2153590 562167 4601536 3252391 137467200 15974354 2266583 5095 12680 3959
ETHYL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE 6940 10183 691800 23383 20344 15446 1514884 3802 1281078 114290 2071076 31394 24022 322927 172374 111057 1582.05 3802 1736.5
PC O-16:1_18:1 4932 3723744 3821 735 51673 735 735 735 4594 3557 920028 735 170341 3949055 11347 3073 2417 2364 1265
1-ACETYLISONIPECOTIC ACID 354887 47591 242333 2798391 216757 525338 622743 2361428 325617 196168 381693 1204377 402122 529346 5801557 10805812 30326 90507 13188
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID 140370 203208 501265 830939 48466 6557768 229346 132135 2187756 35648340 72143 55044 44263 643765 514351 282390 16858 3675 2683
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID 706567 1306901 1430686 11074170 18526256 3615244 2805766 1196656 15911932 635185 566074 4173734 34030496 25211344 29937430 1929216 2701 2648 1736.5
4-AMINOTETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACID 3877742 52992 16122746 95039 69110552 35663 23798074 139708 24172560 38023428 7035005 44417 7667054 9699383 34622272 216522 45198 66788 38462
1-(3,4-DIHYDROXYPHENYL)-6,7-DIHYDROXY-1,2-DIHYDRONAPHTHALENE-2,3-DICARBOXYLIC ACID 3093 3093 93569 134642 48272 127169 115993 6489687 49230 21235 101119 5399 74672 168958 40116 155515 5302 3093 5921
ACETIC ACID [(2R,3S,4S,5R,6S)-6-[3,5-DIHYDROXY-2-[3-(4-HYDROXYPHENYL)PROPANOYL]PHENOXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER 98442 2988 38157552 18777258 2186775 15729999 195952 3702656 331070 96197 91227 108730 2988 102734 180947 79146 2988 13455 8584
VANILLIC ACID 846968 147129 8050369 1645553 12991841 6838569 909179 638634 12694355 135873888 159133 14329843 13736851 17600672 2406760 6869670 56381 31395 33528
L-SERYLGLYCINE 72739 150619 595273 16935 1665431 696672 330138 308109 115231 463769 106264 337152 6424 9340019 419877 1198659 2276 2296 2680
BENZOIC ACID 285544 823985 92576552 133800 111244464 641313 3940359 36468000 119477736 72295 11004864 176528 1646506 1662922 155238 881454 173107 100514 149914
LEIOCARPOSIDE 521350 419878 282616 73226 124976 148074 3411944 45013 427958 8614 582619 3671 124990 405 441578 135927 1582.05 1981.65 1736.5
4-[(CYCLOHEXYLCARBAMOYL)AMINO]BUTANOIC ACID 6899025 9324380 20189428 902420 1598659 37818076 938564 14473344 4671936 815920 19383032 10688019 4620168 256658 1819339 2890793 4768 1981.65 6975
SORBIC ACID 196262 1318228 759298 41049 277810 1485546 83746 459566 101546 279901 91936 4790166 1047209 695759 155934 236394 196253 403152 194149
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 2398 267042 3906 23450 9738 33674 2398 2398 2398 3971 852935 2398 4832 430511 2398 2398 3577 3630 3391
GENTISIC ACID 846968 249774 8051234 1646504 13007082 6847719 910376 169875 12699404 135779088 65020 14342117 13734119 17615582 2410115 6869670 119828 101805 36518
7,11B-DIHYDROINDENO[2,1-C]CHROMENE-3,4,6A,9,10(6H)-PENTOL 203354 408169 103057 64848 12965 471442 2183385 111659000 862483 2304266 52564 2385945 40326 497840 124820 89044 3151 2839 14765
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-5-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-2,4-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-3-YL]ACETAMIDE 184755 5761938 67644976 89379 8524014 508046 2453703 746309 922777 1607355 578953 320815 3405 210237 252649 1076923 2549 2573 2410
4-ETHYL-5-HYDROXY-3,5-DIMETHYL-FURAN-2-ONE 144584 301874 432385 1501459 188478 526202 688853 2822203 940990 1964465 575198 1626045 80752 192590 570099 411005 3572 39377 6311
CYCLOHEXANE-1,3-DICARBOXYLIC ACID 2339472 1274562 3584512 2406322 2078983 4234856 2206866 7504064 1536471 2562955 2158441 5933385 763442 561897 930600 1153486 306215 293893 406087
L-LEUCYL-L-SERINE 26741 3487 3487 3487 3487 11178 187866 3487 920904 26357 409229 4579 10916 689421 186161 214762 1582.05 1981.65 3487
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID 5029 99685 831109 218901 629224 253027 52057 47285 201223 146142 24557752 184180 168321 100464 271210 96929 13472 21966 41693
5'-DEOXYADENOSINE 50336288 30140420 22278942 52636596 47932096 70221792 55812900 26443812 29082136 42135280 95982912 68990896 32395742 37642708 58102624 48200404 3375 3376 5898
(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-DIHYDROXY-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCT-8-YL]-3-METHYLPENTA-2,4-DIENOIC ACID 31922002 1611080 36499976 4811552 15127025 862451 12640080 180819 72150448 879445 4948102 698349 5567097 3022377 42813476 108028 62749 121140 15723
PHENYLBUTYRYLGLUTAMINE 2036648 5965 18541 86762 3575159 5853 1824708 2803472 27402 28704 30645 122469 2621669 2517 183473 66791 4216 4779 2517
3,6-DIHYDROXY-4-METHOXY-2-METHYL-BENZOIC ACID [(6R,7R)-7-HYDROXY-8-KETO-7-METHYL-3-[(E)-PROP-1-ENYL]-5,6-DIHYDRO-1H-ISOCHROMEN-6-YL] ESTER 16577500 517839 196838 228402 819690 242102 591641 2940814 602548 46540420 241050 1058478 682066 819048 132251 362252 117420 114849 94065
4-[3,5-DIHYDROXY-7-(4-HYDROXYPHENYL)HEPTYL]PYROCATECHOL 948310 3392365 366789 87482120 645214 94106832 8914231 83885216 36614112 210977 643057 198498 679405 11674762 1601480 30324766 3957 2534 2453
3-ISOPROPYLCATECHOL 6186147 1529112 111336024 495459 108665992 1194760 20482030 219515 628249600 40143180 1294085 259193 6206016 6948628 2268954 136686 11027 23654 2571
(2S,3S)-2-(3,4,5-TRIHYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMENE-3,5,7-TRIOL 4593501 202682 740670 245944 1005398 1687792 266624 5016035 1212914 2428733 4592211 2630885 25301 3470906 826215 47150 47222 43596 7083
FAHFA 22:6/18:0 324759 373272 189949 554891 1041672 2173363 99765 1423524 67048 63445 257909 598590 4052525 456868 71407 137774 2922 1981.65 1736.5
GLYCYLGLYCYL-L-LEUCINE 4111 4111 29798 4111 150461 4111 121399 4111 448520 17621 238710 4111 4111 47960 26917 27743 1582.05 1981.65 1736.5
P-HYDROXYPHENYLACETIC ACID 5286723 23134464 275301888 2555250 55682004 4846942 3513844 2746552 30893344 21254474 899624 2072730 38233044 8759263 6640773 3270184 502 1578 2417
2-(4-HYDROXYPHENYL)-6-[(E)-2-(4-HYDROXYPHENYL)VINYL]-2,3-DIHYDROPYRAN-4-ONE 467982 1455584 13867503 12211817 202588464 6704338 154519 330814 82288 203905 419676 375472 162875 403942 2924650 366 1582.05 366 1691
2-[(2S,3E,4S)-5-CARBOMETHOXY-3-ETHYLIDENE-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4H-PYRAN-4-YL]ACETIC ACID 873419 331349 450865 38983 306856 1217 6053855 8899 199658 1217 48877 65548 207079 1217 398168 503329 1582.05 1217 1907
(2S)-5-GUANIDINO-2-(LAUROYLAMINO)VALERIC ACID 18955904 659646 606171 68645 625263 964589 130267 75435 494521 466389 576901 637254 415840 1536341 873549 756028 1582.05 3205 1736.5
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE 299 299 299 3704 7804 121377 299 3809 12946 376685 3030 212303 38470 323356 299 178006 1094 1981.65 299
7-(3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)OXY-2-(4-HYDROXYPHENYL)CHROMAN-3,5-DIOL 648365 68365 23523494 70952048 137871 15730820 900599 803029 91030 756693 2981324 260384 6792 102734 555594 360585 20163 6792 8584
2-METHYLOL-6-[(E)-1-METHYL-3-(1,2,4-TRIHYDROXY-2,6,6-TRIMETHYL-CYCLOHEXYL)ALLYLOXY]TETRAHYDROPYRAN-3,4,5-TRIOL 22630 23193 426308 23132 997241 7613 1125320 33741 51693 11808 34041 18867 3244 26131 6588 19339 1582.05 2854 1582
2-(6-HYDROXY-2-KETO-3,8-DIMETHYL-4,5,6,7,8,8A-HEXAHYDRO-1H-AZULEN-5-YL)ACRYLIC ACID 268611 277199 853516 1905130 319698 7786627 2617308 1012287 3449493 1558300 341346 1397882 383526 244607 429937 320920 4831 11672 14231
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID 476369 1042447 133040 76344 2250280 16621793 209574 1427220 334251 692227 3910035 5379392 1432591 28423214 146131 1271482 2581 1981.65 3074
2-[[(9~{Z},12~{Z})-OCTADECA-9,12-DIENOYL]AMINO]ACETIC ACID 281668 36403928 735837 94473 6324317 36840 103975 888490 605069 478974 240609 960038 204302 381270 2806542 781055 1582.05 4652 1736.5
HEXCER 18:0;3O/16:0;(2OH) 227737 70406 20442 49285 434468 6450 42379 403373 348182 143803 2275556 176867 881882 128314 18629 51281 13925 24811 6206
SALICYLIC ACID 1761307 1725939 17644826 20869736 3423874 13227448 23699940 45525484 17011556 46202820 3972841 1027422 2771635200 2303601664 2187428 11149101 849643 876537 834710
(E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE 198892 145206 5730920 7374 2056891 69776 911711 123901 20758076 2971647 20769 57242 1307650 58496 158110 119569 2549 2456 28177
ISOACETOVANILLONE 1117445 1253682 3089364 99108 17217452 61572 206533 584879 3166283 2070467 86524 50713 1636980 341968 259411 18092 35244 22159 3650
3-FORMYL-2-HYDROXYBENZOIC ACID 370895 166788 1479928 12872530 2588057 1262365 3222840 36443096 2189162 7272708 1133317 930338 751022 543170 288085 435439 224498 82394 30253
PROTOCATECHUIC ACID 499264 29027 5974560 117702 38413884 714409 1546282 671771 61967960 12394704 4600 55259 36748176 8447439 130082 770131 2731 1981.65 2766
3,3'-OXYBIS(5-METHYLBENZENE-1,2-DIOL) 215145 366294 35727696 101996 62667168 1375752 7519007 282094 103061008 3843385 47830 35026 5560917 7097554 6564779 9754 1582.05 1981.65 2418
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}BUTANOIC ACID 40904 62835 246090 16788 123417 540237 19098 101425 16788 82111 114404 106079 369483 1431033 82653 55633 1582.05 1981.65 1736.5
(2R)-2-ACETAMIDO-3-[[(2R)-2-ACETAMIDO-2-CARBOXY-ETHYL]DISULFANYL]PROPIONIC ACID 121599 258209 13267 111272 29954 162644 6605 852710 83201 152434 24903 1010601 2249 33976 3611 186998 1582.05 2978 1736.5
4-[[(2R,3R,4R,5S,6R)-3-ACETAMIDO-6-(HYDROXYMETHYL)-4,5-BIS(OXIDANYL)OXAN-2-YL]AMINO]-2-AZANYL-4-OXIDANYLIDENE-BUTANOIC ACID 588016 14395835 202830 225785 2141512 259757 201843 110075 338026 182796 42289 401053 521219 275901 24665 187775 1582.05 1981.65 1736.5
20-HDOHE 570749 784196 97663312 43723624 5000060 13013109 509390 96889256 1281584 1513500 4079579 48591 10532144 3679178 6452635 4229625 8585 7225 8193
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID 108496744 97935960 76059912 12518538 46188900 687813440 41030204 24382004 152047552 175155728 93459712 557112960 181352560 882756992 257610240 385051840 89094 45231 84311
GINKGOLIC ACID 669164 297717 160765600 40319616 1572611 16002139 297457 257404736 590370 1353010 3132322 1077209 5401637 5914728 4411408 12749521 1582.05 1981.65 1736.5
(3S)-3-AMINO-3-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PROPANOIC ACID 12663 30199 2307 131464 135118 121363 119261 63091 84229 222821 30140 83644 32095 799534 50932 160776 1582.05 1981.65 2307
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE 150365 1234031 1440563 162574 1762723 379465 1801027 1949537 3013451 4677 3853593 23149 298907 24952 5712245 4677 1582.05 1981.65 1736.5
5-HYDROXY-1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE 313857 60495 16718753 28986360 293945 3425833 2838 1727599 187574 3317821 1250409 643724 60786 992461 604410 2311115 2838 29661 12627
4-KETO-2-METHYL-1H-QUINOLINE-6-CARBOXYLIC ACID ETHYL ESTER 44709 51247 37041 433058 11783 138187 106157 1181875 46416 142718 3888796 67704 21022 997987 9552 184819 9887 9552 1736.5
2-[[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]AMINO]PROPIONIC ACID 11362 49124 36922 140352 1863844 205385 444369 13741 340903 450408 7553384 6140496 9549941 1957636 869805 4154765 1582.05 1981.65 1736.5
TRIMETHYL(2-{[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 62568 453787 26308 116051 8530 175292 7248 72920 8139 69581 1336284 110885 42226 61575 63647 93798 1582.05 4111 1905
4-METHOXYBENZOIC ACID 70211 693147 7343672 1480747 1379315 6378225 363012 5567052 2237101 24095778 360453 3961903 988678 1656271 261570 2704350 117670 70079 58828
4-HYDROXY-3,5,5-TRIMETHYL-4-[(1E)-3-[(3,4,5-TRIHYDROXY-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXAN-2-YL)OXY]BUT-1-EN-1-YL]CYCLOHEX-2-EN-1-ONE 2581921 1517 800089 55957 21986966 3215 1037321 8381 697587 3159 148827 36572 2328220 1517 175266 44027 1582.05 2788 1736.5
CIRSIMARITIN 956446 34327 2150277 286464 1409449 319001 200951 278790624 747332 1320789 5003057 704393 362723 14818832 1389372 333003 14220 12260 422636
(3R,4R)-3-HYDROXY-3,4-DIVANILLYL-TETRAHYDROFURAN-2-ONE 1113582 31715 2929937 30948 8636713 190875 5937692 96393 10257879 1959945 22424 20370 274696 243402 47453 117240 2034 4886 17887
2-SULFANYLETHANE-1-SULFONIC ACID 3119662 2653158 292865 32564 4283 2412232 156038 1462959 410959 2591463 335052 1531663 2585 113399 825294 5611641 2945 5419 2585
ETHYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE 133321 718569 13315171 15431256 358912 1398075 9525834 7920805 1434422 3032079 6360557 5446523 138711 1314899 9800366 11831379 16611 9234 19461
2-SUCCINIMIDOACETIC ACID 43376 235163 43582 170655 996193 1021198 943505 328449 83340 64781 139949 368680 25755624 530089 171067 138936 14815 53191 43383
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL 2668219 4057081 2917174 11676 3122138 6857 2157158 45800 2257650 2976425 4455065 42231 3744425 3120 1258192 4004 1582.05 1981.65 2340
4-(3,4-DIHYDROXYPHENYL)-6,7-DIHYDROXY-2-NAPHTHOIC ACID 36704 45682 71198 240026 80055 52699 228301 227361152 11828 27360 27136 102997 59162 396211 26108 62729 4670 5511 1736.5
3-(5-FORMYL-2-HYDROXY-PHENOXY)-4-METHOXY-BENZOIC ACID 373044 276237 1512166 2504640 1442009 3041374 4899253 45108360 8101133 26058526 873466 944091 141461120 408716896 2676361 1856761 247187 500701 241673
2-KETO-5-SULFO-1H-PYRIDINE-3-CARBOXYLIC ACID 37403 80179 11901080 355631 1073348 161142 394308 597817 399376 188259 32953 350279 9116 19966 62267 245839 2484 1981.65 3071
L-ALPHA-ASPARTYL-L-LEUCINE 2756556 3589380 985334 549014 391462 26297458 286555 5049501 131223 438332 257765 14004738 30903 1876146 26566 331817 317 1981.65 2645
3-(3-HYDROXY-4-METHOXYPHENYL)PROPANOIC ACID 1110540 233010 10594761 95960 211716 86321 6477 730858 23190 16186552 225688 5332 348649 2233650 410265 265331 1148 2184 2168
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE 205950 67460 404569 324512 1657753 188980 22145622 538354 823050 109867 1151830 490744 796962 46100 2943376 348455 379 460 1736.5
N-[2-(3,4-DIHYDROXYPHENYL)ETHYL]ADAMANTANE-1-CARBOXAMIDE 15153383 339058 36792132 69362 168070208 161572 46312848 996506 87298280 18950072 4260815 6024371 765623 5252498 1848416 14399825 2671 2501 2497
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-CARBOXYPYRROLIDINO]-3-KETO-2-METHYL-PROPYL]DISULFANYL]-2-METHYL-PROPANOYL]PROLINE 242667 2514724 311491 5086127 180030 25344708 118010 3057813 447589 2824382 203627 13663187 148367 1924742 179948 4244969 122418 68551 82805
2,4-DIHYDROXYBENZOPHENONE 11040367 26996734 159994 108193 28397 168425 10145 52686 8204 46777 205725 48720 267349 164039 105855 76593 63066 141288 22503
QUINOLINE-2,8-DIOL 84566 25384 38664 277781 1573168 377895 313765 1395308 1349187 13907725 284446 81363 18925 965962 8154224 5028744 42814 19211 342105
SPINACETIN 3-GENTIOBIOSIDE 405 405 4477 405 899683 405 1781449 405 405 4379 220510 405 405 405 405 405 3533 1323 1985
1-(ALPHA-METHYL-4-(2-METHYLPROPYL)BENZENEACETATE)-BETA-D-GLUCOPYRANURONIC ACID 252742 6081289 1222672 690418 3489465 15751913 1197061 14828920 1679806 4285948 4433835 20804080 164446 750393 774495 246428 64131 32123 22367
L-METHIONYL-L-GLUTAMIC ACID 2430 123553 2430 2430 72610 721426 2430 455814 2430 2430 65062 355430 80785 1527673 37965 47081 2430 1981.65 1736.5
ACAMPROSATE 17184778 191212 29437262 970874 41650812 1187065 3549697 8532188 59770324 40226604 5452977 26080178 6728477 15431658 319860 10625823 1582.05 5859 2611
9-HYDROXY-NONANOIC ACID 340198 480972 734437 593837 652952 539299 254519 965605 755345 907623 544623 591532 979536 785808 835255 758362 1060962 888780 1077647
SULFOACETIC ACID 22595376 8221476 53606304 259636 5685491 1456774 6338403 5169885 6063561 361789 2341076 662043 75602 449563 1031442 249174 27519 8996 4574
GLYCYL-L-TRYPTOPHAN 133356 58462 38511 41458 112168 587629 109657 200465 113403 641143 223175 830312 2557829 3182104 77767 746024 1582.05 1981.65 1736.5
2-[(2-HYDROXY-3-METHYL-BUTANOYL)AMINO]-3-METHYL-BUTYRIC ACID 826315 43380 564621 188878 1045228 2131945 4256409 2071380 2081625 241921 62203 2550966 1340856 593585 2447711 149174 32473 10092 45127
2,3-DIHYDROXY-2-METHYLBUTANOIC ACID 8742742 6724158 5363061 7213032 6804413 14975468 13201415 13994047 12358135 11696059 4611930 13732554 3201949 1206765 3569087 8113306 394944 457225 255857
L-THREONYL-L-METHIONINE 188530 159994 205172 130331 159572 5415 1640 47744 253437 1210851 691906 744400 46947 4824694 129119 217571 1640 1788 2225
2-METHYL-GLUTARIC ACID 21089910 1661491 4080765 5840545 6225586 45322860 4997207 121352512 4985354 1495319 13671209 253976048 9918915 12528156 1115822 4142699 2479898 2521142 2622992
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)CHROMAN-4-ONE 114711 114329 136330208 3244 246950 200674 4646198 27259 293582528 34869952 1281551 1040 51815 8225 17904200 65083 1040 1981.65 1736.5
2-DEOXY-RIBOSE 8704222 6704396 5358811 7195663 6773733 14946881 13134232 6910554 12342625 11632122 4602875 13695830 3183506 1198684 3558544 8082996 392754 455539 254546
(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAPENTACOSAN-1-AMINIUM 4-OXIDE 82356656 462347744 68534456 43733952 504610880 27534294 54506492 7203100 349923104 46047928 2689015040 310793696 230081984 1806835328 349917216 66144668 343442 261839 642148
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDE 31910 1168477 720434 2270654 946231 72499 938612 154503 175517 322677 927899 62690 625776 2397289 322543 165734 5387 2975 4301
SUCRALOSE 237827 140030 14503 258523 96819 57061 18652 28149420 143583 1664 131672240 102399 28979 69604 599768128 193407 54406 30994 117631
(2S,3R)-3-HYDROXYPYRROLIDINIUM-2-CARBOXYLATE 985705 8863339 6323025 12688442 16893292 27727046 7392173 31682238 7009641 19840602 122834 3109159 32341316 6449869 15634112 6128669 98597 190564 337931
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 21078618 1659035 3908178 5839654 6206746 45344160 4993547 121457408 4977485 1487737 13703021 253710656 9919812 12533068 203547 4136628 2475071 2512634 59989
2-(3,4-DIMETHOXYPHENOXY)-6-[(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-3,4,5-TRIOL 133697 3729042 1126069 1251095 919393 25359 967327 218932 995488 90450 460043 69192 164238 41556 288172 49114 1582.05 2688 3196
2-[(3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-6-(5-HYDROXY-1,7,7-TRIMETHYL-NORBORNAN-2-YL)OXY-TETRAHYDROPYRAN-3,4,5-TRIOL 4987 576656 3205834 173002 215787 118313 256952 6219 581704 102870 161656 1004386 299942 1712450 1559671 996436 1582.05 1981.65 2659
2-HYDROXYISOBUTYRIC ACID 356498 495908 444797 1507132 1444120 4976883 4869685 1015188 1814976 1287001 813530 4912227 21779840 3100749 1747006 3087760 182627 115115 151990
4-HYDROXY-8-METHOXYQUINOLINE-2-CARBOXYLIC ACID 17704 681426 97892 130872 588371 328941 36710 231312 362715 341360 393769 628825 128637 342739 458330 547183 6587 4799 1736.5
(2R,3S)-2-HYDROXY-2-(4-HYDROXYBENZYL)-3-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-SUCCINIC ACID 3608537 243707 2240921 6318923 654771 9812434 2358143 62763448 45825108 36083536 959985 4796904 245118 296003 232358 547675 116796 20068 55843
3-(2,4-DIMETHOXYANILINO)-3-KETO-PROPIONIC ACID 642594 102944 329908 542096 490005 469594 688091 9353061 1601395 1309656 576782 1589646 362792 50012 678268 124540 4225 5724 3376
4-KETO-1H-PYRIDINE-3-CARBOXYLIC ACID 353259 273620 746540 2730397 1799160 3344121 665358 1911673 3931971 249567 1530736 6169540 3128091 492793 359381 1682581 33695 135054 103440
N-[(2S,3R,4R,5S,6R)-5-HYDROXY-6-METHYLOL-2-[(2S,3R,4S,5S,6R)-2,3,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-4-YL]OXY-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE 137364 970387 319946 26395 8640936 39071 8133879 111728 25221934 352687 10904008 28587 423733 26395 10942110 93015 1582.05 1981.65 1736.5
L-THREONYL-L-VALINE 20266438 6670984 26240328 47341564 4027592 37696940 7481756 13964572 15508867 83025472 28847050 56041104 16353080 62294580 6319921 42894632 26539 11108 21581
DEOXYCYTIDINE 1898129 460212 291071 695489 91520 4209244 55521 1010733 495205 6943095 282933 5896521 3362 418591 34459 13144016 4193 2542 3952
N-[1-(1H-BENZIMIDAZOL-2-YL)ETHYL]BENZENESULFONAMIDE 13308 765 63934 180127 329250 344650 258353 29051302 228452 166863 665106 39200 28012 40775 63339 1586450 1547 1983 765
3-DEOXY-D-GLYCERO-D-GALACTO-2-NONULOSONIC ACID 54518 2516205 1158048 126015 1848923 381387 2406967 546490 827771 505270 1241192 2290640 20022996 164187 78769 113197 49972 30535 35926
HEXCER 18:0;2O/18:2;O 3360 1169495 3360 6863 14881 22058 105760 118926 3360 3360 11765 135657 22029 266698 14371 9821 1582.05 3360 4851
4-[6-(4-HYDROXYPHENYL)-1,2,4,5-TETRAZIN-3-YL]PHENOL 341675 55674 9198 34434 48386 710166 360851 54187 9198 204725 27361 9198 32587 368192 275246 98248 11384 9198 33364
SULFURIC ACID [4-(7-HYDROXY-4-OXO-1-BENZOPYRAN-3-YL)PHENYL] ESTER 126150 35889 88745 1786 44688820 1786 211642 42604 73936608 1452692 28442 5353 1786 44695 2149055 29066 3498 1786 3691
MGDG O-18:1_15:0 317981 490401 465078 1394855 381429 2139070 331928 204907 6247 221468 232273 786466 50991 5468593 534082 2446672 1582.05 1981.65 3147
(2R,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE 166539 129019 708601 4667820 523240 938267 1098107 527950 140138 341272 19986912 75264 104556 2686764 667482 338443 1582.05 1981.65 1736.5
(2S)-3-(ALPHA-D-GALACTOPYRANOSYLOXY)PROPANE-1,2-DIYL DIHEXADECANOATE 916673 697935 3227183 421128 254001 1166227 1513680 388819 2411684 2544429 802035 489062 2784768 26024502 24532 782768 4307 1981.65 3183
1-FORMYLPROLINE 281741 940744 854568 286560 34149 2244529 634152 3262169 177608 597964 929182 235569 8508802 72128 523395 310164 348757 455524 418519
3-SUCCINIMIDOPROPIONIC ACID 224089 354450 1080491 4900446 907817 607201 2298334 6313962 3414864 1938705 842826 466014 92766 706240 268704 634732 59510 41887 31591
7-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID 339408 357468 8113765 8312854 187077 525278 564357 2107724 1547261 1285273 428622 623957 335822 295094 228695 286899 155766 133422 82237
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID 2862155 735377 11345373 927518 5037020 3284351 16599447 2294423 13280562 12300230 27658318 3539582 2134383 3359156 2784316 1520529 16358 12187 28568
2-ACETAMIDO-2-DEOXY-D-GALACTITOL 37799180 41620592 46709560 89654 15086580 199918 20144406 532465 23158150 429076 29569140 164865 30514832 553614 19738128 438040 1582.05 2892 1736.5
LEUCROSE 5167467 2789236 799842 51808 3279322 64932 6451147 81999 3662153 58538 16790426 566960 549858 120380 15341381 653900 2970 4833 3719
L-TRYPTOPHYL-L-PROLINE 2731165 3437260 4651404 164478 4866451 1871777 1709244 670282 6809181 3964172 1940101 1919773 3065771 35021416 7001870 3240831 1582.05 1981.65 1736.5
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]PROPANOIC ACID 68863 102815 92601 79948 359523 2346905 67555 613237 233318 606751 282806 1387242 35414 5809820 92185 1795249 1744 1741 1736.5
CER 18:0;2O/17:0;(3OH) 1581206 4016655 743403 6392924 233301 6669677 276895 9079058 3181 4353528 722939 12939388 200917 27069986 83422 19213842 3313 3270 7162
6-PIPERAZINO-7H-PURINE 1107170 373549 89146 1652249 343138 256659 298586 252725 279527 2648583 77900 258652 10830 231908 92737 5680550 8533 36354 21173
1-OXIDOPYRIDIN-1-IUM-2-CARBOXYLIC ACID 1328249 849022 381720 840447 381193 1255828 73972 571973 142403 2593751 204338 26285040 119523 1565966 101782 7172875 46507 71508 29850
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-HYDROXY-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID 19262 352314 45320 19802 25555 20010 59757 22769 7764 15999 3726 3726 22383 3726 3437924 13391 1582.05 1981.65 1736.5
ESTRONE 3-GLUCURONIDE 44209 91412 163219 33808 219439 33808 146043 51137 200231 33808 2443604 444493 82195 33808 33808 122128 1582.05 1981.65 1736.5
SODIUM;(2S,4S,5R,6R)-5-ACETAMIDO-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-2-[[(2R,3S,4R,5R)-4,5,6-TRIHYDROXY-3-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-2-CARBOXYLATE 1144 9338 1144 1144 3367130 13353 12296783 1144 673939 1144 16512913 2973 4998212 2957 5430781 3819 4299 3418 2671
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-3-YL BETA-D-GLUCOPYRANOSIDURONIC ACID 1765321 416230 124573608 1762381 11162321 420148 62147124 3859632 7451732 4367184 5662276 193555 2062879 32801748 37153540 242238 23806 19079 37377
3,5-DIFLUORO-4-FORMYL-BENZOIC ACID 5438119 5607837 2578615 1251379 3932863 2839537 5373174 3989612 3662404 1274441 2183413 2713873 50342 1152431 2353828 1059289 461248 432488 287247
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]BUTANEDIOIC ACID 3462 80296 5950 3462 28189 300186 23659 110479 3462 23589 228745 115454 552266 1121492 182369 52666 1582.05 1981.65 1736.5
3-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-8-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]CHROMONE 1754179 826926 115356 204140 80055 238410 171560 11859598 291362 105650 27990 73598 68187 179259 1211993 124534 10362 1924 1736.5
2-HYDROXY-2-(PHENYLFORMAMIDO)ACETIC ACID 267752 31983 1095431 9764739 103004 1394666 533331 900590 147651 117830 254914 115918 37736 164134 414978 318420 9803 37372 134327
4-HYDROXYBENZOIC ACID [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-2-(4-HYDROXYPHENOXY)-6-METHYLOL-TETRAHYDROPYRAN-3-YL]OXY-3,4-DIHYDROXY-TETRAHYDROFURAN-3-YL]METHYL ESTER 2247877 103798 200181 5538 16415 21920 2223832 71282 6273 5522 1694874 20470 50099 72295 170696 39526 1582.05 1981.65 990
2,7-ANHYDRO-BETA-D-ALTRO-HEPT-2-ULOPYRANOSE 19357 118155 6584443 2490 148378 42024 200186384 67618 105983448 5763767 199726 93243 39017 23696 36282 112996 1582.05 1981.65 2490
L-PROLYL-L-ASPARTIC ACID 17003138 15924 268661 255963 825286 98338 550058 1797904 634625 322415 1054134 1523587 144072 172674 149977 1439344 9569 4542 3036
2-AMINO-4-(3-CARBOXYPROPANOYLOXY)BUTYRIC ACID 412759 138800 1933907 86881 62349 128737 467924 7961501 303933 95005 1714879 316448 12937 120004 498852 101550 14498 5017 11230
(2S)-1-ACETYLPYRROLIDINE-2-CARBOXYLIC ACID 677347 99545 226384 87516 246355 67199 700383 432172 201705 57441 682765 518555 74122 62171 366862 101582 49710 100236 39988
(2-{[(2R)-2-HYDROXY-3-[(8Z,11Z,14Z,17Z)-ICOSA-8,11,14,17-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 87719 658660 5925 78623 618713 25066 26398 6291 277365 133085 12460016 117670 323390 3395602 60615 182552 2953 6099 1736.5
PHENETHYL(7H-PURIN-6-YL)AMINE 1786835 4060525 6071469 2944919 8262611 3890141 13078603 3152858 3326409 10960452 4040331 10610028 2322699 41700708 2791065 21276850 43735 24950 137896
L-VALYL-L-THREONINE 8519689 1830001 14657022 2363264 8640060 7223469 3327712 6467635 9292322 29138516 13177067 13483754 1277046 181304656 12582670 44177640 22192 23728 53428
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY}-1,3,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID 561125 225420 22247394 2490312 5835161 2313801 99918184 14875554 59870260 8446755 38017664 2750428 1998195 3602918 240686 986403 127362 70195 18080
(2R,3S,4S,5R)-2,3,4,5,6-PENTAHYDROXYHEXANAL 4840783 125740576 1310172 6230103 8871193 9264793 144433552 16541752 22070316 80610704 308775712 19947268 91291640 4007279 89712032 11171934 190031 255626 207333
(1R,2S)-2-[(S)-AMINO(CARBOXY)METHYL]CYCLOPROPANECARBOXYLIC ACID 79078 145758 503442 581352 196201 74838 27966 535903 73682 246182 160792 1556293 5356221 84763 75871 126938 82967 51359 37936
4-HYDROXY-L-GLUTAMIC ACID 134155 115360 147281 471856 510783 504376 66857 67787 123272 214662 1267452 8588682 622783 401046 17592 782796 15757 1981.65 1736.5
N-[(2R,3R,4S,5R)-3,5,6-TRIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE 136509 12836422 76631 1449809 584450 309108 57921 353791 226326 1393810 125292 1552497 59430 60358 445397 663180 2763 1981.65 1736.5
CAR(DC5:0(3ME)) 21100836 15406812 4079463 9481803 6224634 45320708 5002430 121342992 1213393 1496822 13673014 253670016 9916352 12520605 201946 249931 76800 65620 2622681
N-[(3R,4R,5S,6R)-2,5-DIHYDROXY-6-METHYLOL-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE 154323 74808632 546493 16361604 279738 5990081 100176 371251 238692 211406 65831 6151961 4454 1452556 506309 11992748 2763 1981.65 1736.5
CITRACONIC ACID 1626776 2134950 1685173 2743849 924402 5269273 3331380 5878224 1933991 2447268 1914242 3782572 5441482 2410635 1230248 3308549 2655864 2670614 2182246
(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLIC ACID [2,6-DIHYDROXY-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CYCLOHEX-3-EN-1-YL] ESTER 561125 450661 22162650 2493313 5813991 2312572 99131744 14876858 59699684 8412013 37986148 2747694 1998195 3606246 240686 986312 126534 68697 18080
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 6637888 21539602 1103187 720003 7599358 306910 3649581 1085897 15966751 3893498 5545762 1911004 33788528 135575152 958411 531255 1582.05 1981.65 1736.5
PYRENE-1-CARBOXYLIC ACID 622214 288944 1983740 90530 3492327 70562 650018 50722 2487482 1930126 1004917 166868 904331 8906467 859859 578736 776 2597 2822
2-[3-METHOXY-4-(SULFOOXY)PHENYL]ACETIC ACID 562647 5582738 7690461 276533 20299952 167704 1263949 324778 9552965 3795877 6027779 289387 211567 2736135 226092 405731 44773 26219 60111
GALACTURONIC ACID 37415 486270 100661 74662 776679 431682 129059 310616 147515 107291 40666 1687903 50682 72302 1009536 144658 148230 23197 76003
(6E,8E)-3-HYDROXY-10-KETO-4,9-DIMETHYL-10-(2,3,4,5,6-PENTAHYDROXYHEXOXY)DECA-6,8-DIENOIC ACID 263624 240564 1776129 3366006 6377091 81778456 1339237 1002806 28413900 120234448 3291348 839988 57604 944677 20200882 891187 23127 68367 202500
2,4,6-TRIHYDROXYBENZOIC ACID 125959 328093 22506590 433088 2543389 1076142 2950750 477416 3559865 786773 264489 164027 925686 1078837 2503680 334093 1582.05 1981.65 1736.5
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID 1169162 433109 4976026 67534016 3067184 10165984 8965289 2507482 2643053 10232499 2413877 2468041 11104574 7241895 30053144 16525894 100052 98082 40118
MONOMETHYL GLUTARIC ACID 806683 2014693 69873 1095653 1161702 1832932 3016251 673413 645277 1754453 1335686 2674097 3931802 261166 1825004 2393023 49038 58467 69273
MGDG 16:3_18:3 9724 174517 63279 1226347 391794 3771203 2210469 1045645 180880 18948558 76047 5692234 104035 2809722 82565 1061584 417 1981.65 1736.5
N,N'-DIHYDROXYOCTANEDIAMIDE 487378 400119 548741 1081562 406249 1974191 519005 1826121 330143 804803 597673 1747315 155487 182024 1220215 457006 125336 117900 121058
(Z)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACID 27399 344746 1126773 16839 6194382 31121 2473732 94809 181021 58801 240541 1824201 57413 664298 79556 29407116 1582.05 1981.65 1736.5
PARACETAMOL SULFATE 71149464 5640024 1135026 235673 641048 83850 148572 1110353 1611070 861276 110910 481968 1131616 29716014 54699536 509687 41155 22537 39132
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 26783266 89759520 17402934 6857087 99390352 5052261 13780537 3267241 66885328 17265866 264209040 32075950 67303136 685349312 37488480 20551550 1499671 939663 134671
DINOTERB 168949 149111 40932 40932 150202 253862 195189 97223 40932 216835 183892 49485 179928 149577 241340 204538 1845433 1785365 1700950
4-KETO-1H-QUINOLINE-3-CARBOXYLIC ACID 28049 28049 1629016 58003 149826 28049 28049 46088 686415 84895 63065 28049 28049 55462 491186 97176 1582.05 1981.65 1736.5
L-SERYL-L-VALINE 6255391 2668675 7871407 6979219 3021596 12972050 1565830 7877208 3917823 25433858 7332393 15730586 83302 22193954 2418309 29624450 6433 22987 27253
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID 107951 576484 775950 149614 1738141 2386911 938560 473925 1489634 972534 30576 107963 1704849 626891 1674321 467224 5484 5629 6519
3-(3-HYDROXYBENZOYL)OXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER 331489 1724636 1226480 1225930 1438921 2644292 1019760 12985322 2065298 4032778 249569 1281924 81450112 189111552 182626 1936699 848456 20358 15066
CHLOROTHIAZIDE 201 201 201 201 8708772 2566732 20175 8812 201 201 201 201 3043 201 23323 201 1582.05 1981.65 2294
(2R)-2-ACETAMIDOHEXANOIC ACID 1022672 335292 418918 14761 632959 127745 555176 596083 903341 628893 247480 252940 584784 271984 1158366 142864 214861 16406 141863
8-HYDROXY-5-QUINOLINECARBOXYLIC ACID 6181654 6122810 9647211 20553722 9359650 10241425 7488452 16657759 14702722 18756920 17634764 15353135 5562089 6599727 13106520 13050154 8941 3751 2837
3-SUCCINOYLPYRIDINE 341371 1214163 574532 1242105 463115 1601828 165049 768424 890983 1211333 757315 1417080 690828 104630 694029 1165393 119698 178086 304935
(Z)-9,10,11-TRIHYDROXYOCTADEC-12-ENOIC ACID 2654234 810999 75088000 26839380 15422328 38585488 3271974 12084668 29215820 26718888 56594228 13552268 14406948 37189904 44584072 29113286 130074 239432 170871
L-PHENYLALANYL-L-TRYPTOPHAN 7017 7626 42220 194940 11330 17903 30056 34304 65067 693912 274764 125723 175061 2514557 21596 200906 310 1981.65 1736.5
THREONIC ACID 1235106 1005332 23288514 1657648 42751888 37115840 99819360 11534550 19752796 11794406 16310067 46226564 380611 7606556 1172952 14122144 16322 8081 7761
2-AMINOHEPTANEDIOIC ACID 370869 9111 5367982 446789 372740 425306 184400 251097 251132 162430 261394 88801 114204 114236 120387 498628 15956 15537 1736.5
4-(2-HYDROXYETHYL)BENZENE-1,2-DIOL 289818 192713 212027 419933 62445 246925 820361 719865 318238 1222375 347483 559560 40973 594411 262793 279614 53322 82082 69007
(6E,8E)-3-HYDROXY-10-KETO-4,9-DIMETHYL-10-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-DECA-6,8-DIENOIC ACID 1845920 1186265 1218493 1067908 953107 454034 11591669 3016113 1019571 2309146 13049008 1658170 505364 110810 20200882 8279316 82247 54608 38970
L-PHENYLALANYL-L-GLUTAMIC ACID 322076 29166 98265 52665 3161768 325375 489635 177681 2075704 471539 151594 1922892 744455 3404675 276543 374768 1582.05 2677 1736.5
2-[CARBOXYMETHYL(2-HYDROXYETHYL)AMINO]ACETIC ACID 2285123 223683 69963 17648 630603 122318 3320323 130051 8622884 707538 123131 612502 1032182 2593020 263467 1302586 7737 4791 5857
(4S)-4-AMINO-4-{[(1S)-1-CARBOXYETHYL]CARBAMOYL}BUTANOIC ACID 107579 256562 39263 32042 499465 10261847 86234 1969321 65114 272830 171301 1344056 87508 6638734 17091 340708 20691 7239 7202
THR TRP 151854 120650 72568 266944 35921 64924 35397 74528 105729 246229 33677 324222 141361 852667 82352 64256 1582.05 1981.65 1736.5
L-METHIONYL-L-THREONINE 47226 53915 88777 75942 94876 1092 1092 54875 91437 344115 150036 484420 31594 3911403 128452 152931 2488 1788 1092
(Z)-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYOCT-5-ENOIC ACID 3364641 1543265 2431670 3899629 2321963 6897372 732977 1851392 4178026 14694310 5536697 16291846 2335703 11857376 2639242 26350542 232636 273162 606561
N-ACETYLHISTIDINE 434907 205363 1351841 286337 42225164 394719 3202671 1184115 168308 3536231 152954 3011054 19915 19790874 10200176 1973861 5307 1981.65 11969
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 10777 13054 3367 11630 40616 15409 125997 14548 3000 16309 21694 3000 6599 6002 9207184 5169 6295 5616 3188
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE 7250 2132 118199 2132 30945962 38168180 40589 5124 11024 2132 5166 6294 11973 7179 3245 2132 4304 5834 4026
(2E,4E)-5-(3,8-DIHYDROXY-7-KETO-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCTAN-8-YL)-3-METHYL-PENTA-2,4-DIENOIC ACID 4507696 1813607 1844333 1331755 5750728 993105 3306636 374383 3609550 866441 3728217 617961 555954 193002 1532328 398049 26832 23796 27881
TOPIRAMATE 118787 3243 3243 43819 153314 46254 86334 324973 446912 412514 56463 3243 3243 15953 14665395 6892690 1582.05 3243 1736.5
MEVALONIC ACID 62699916 13924073 46913152 28454302 432231456 32888378 20815926 10614575 56665636 14546363 30427544 10547861 39163288 21095996 16148580 34660868 965540 902430 954282
TEREPHTHALIC ACID 6498923 7181653 5230949 7888684 6689816 14612841 25660184 51205212 9476643 6300198 14436976 38493928 12461214 347793408 12109247 9259076 7733039 7745198 6453189
2-FUROYLGLYCINE 68074 78827 162894 92637 109217 35609 13655 14799781 234922 262751 37244 173756 321737 168822 42642 155416 59014 39354 54528
2-(ISOBUTYLAMINO)-2-KETO-ACETIC ACID 13446403 5121650 461801 6627545 6743392 19008260 3206732 2207932 17122286 475633 16620067 2422455 320563424 15979653 6601178 51746276 484061 726769 179273
L-ASPARAGINYL-L-VALINE 1835795 1039907 2212871 503208 1038309 5179960 286965 2021482 1067629 5484573 1737596 4890280 172006 12273968 315232 8012459 1582.05 2483 3295
1,3,4,5-TETRAHYDROTHIOPYRAN[4,3-B]INDOLE-8-CARBOXYLIC ACID 1622280 763847 1017994 4117 900592 5307 910595 175816 175913 134655 10206 4344 82244 44727 66121 9199 2829 3044 5406
2-KETO-5-METHYL-OXAZOLIDINE-4-CARBOXYLIC ACID 1296312 578877 1276403 4063631 979431 1588955 1624382 109662 1505502 2299284 3237207 468106 534909 192355 1049358 5284637 26925 2962 21082
3-(4-HYDROXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE 13424 5153 1436998 1318372 19229798 1085355 63333 497444 20012952 3732476 24337162 2086114 70915 363742 329002016 456227 3433 765 6103
GLY-PRO 1094317 3345194 2029162 464934 2227512 3413258 834446 1223943 1166626 5244914 1034502 4832515 25335 9182109 1636173 7615729 56007 38312 43814
(2S,4S,5R,6R)-5-ACETAMIDO-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5-ACETAMIDO-1,2-DIHYDROXY-6-OXO-4-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-3-YL]OXY}-3,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-4-YL]OXY}-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID 491579072 32348992 3339015168 5379266 1641372544 14739998 20078876 90652712 433050816 2814999 881010816 36960276 8409002 1770791 8769258 4690211 31994 23086 21224
5-KETO-1-[3-(TRIFLUOROMETHYL)PHENYL]PYRROLIDINE-3-CARBOXYLIC ACID 948420 991427 2906220 299541 3200401 4169427 334465 1173586 180286 92489 1092385 2410151 8845149 21177860 196092 4440412 254759 220543 256761
2-AMINOBENZENE-1,4-DISULFONIC ACID 2159367 1167374 19587 103139 3993643 106803792 479115 22300752 1911635 3749092 74311504 3828588 13467139 119703792 175699696 108790 1582.05 1981.65 2759
(2S)-3-(4-HYDROXYPHENYL)-2-[[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]PROPIONIC ACID 48794 2498 9702678 195507 218253 447157 35482012 97277 760719 45729 85203 2498 2219997 93039 7884 44552 2745 3808 3695
1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE 898140 6111500 580902 3445573 6183055 692873 817769 145945 6401393 545353 74816976 902537 1915678 19727724 6101953 446231 1582.05 3093 1736.5
5-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE 2132788 3235275 22461704 77812 8001619 22159 5073007 986205 10566213 6116452 17002094 3623 2826790 54466728 6232944 314867 7571 12692 3623
3-[4-METHOXY-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]PROPIONIC ACID 1817739 575718 10477489 581107 1878497 381580 2204504 1597151 8346443 46522604 1332396 505126 350879 1943970 1188110 504893 41709 41604 34157
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID 186238 646083 34007 153448 241739 90060 601 43954 65796 45968 601 25124 601 34595 684691392 148823 1582.05 1981.65 1736.5
[(2~{R})-3-CETYLOXY-2-ETHOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 1551417 9640729 774556 94070 5012052 143523 743014 851356 3388189 1867757 1900723 2617092 7071848 10272553 985757 899425 29464 32379 1736.5
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-2-HYDROXYPROPYL PHOSPHONO]OXY}ETHYL)TRIMETHYLAZANIUM 15349 279707 57273 33414 740407 1727 33099 11709 126569 3245 2684005 33789 247644 706576 94816 3723 1582.05 3951 1736.5
[3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 2789641 10609645 4503925 76584344 10638231 8674037 1710416 1472784 4746263 14217942 89991832 1634277 8151979 292848032 22650700 4218598 24894 14932 3489
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXYOXAN-3-YL]OXY-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL 2092089 208912 299412 79964 689150 74713 762981 102898 1771655 29194 2512168 73019 45627744 1109622 2790853 31930 39846 59262 30295
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE 24468942 19189804 261734 13105 406599 58910 2256438 102050 62196 81716 19111 77262 34071 96432 97032 21505 2755 3357 3880
2-(2,5-DIKETOTETRAHYDROFURAN-3-YL)ACETIC ACID 10381312 48220480 2244237 224563 5688351 12806015 63204688 8169502 3293374 1001596 2678117 2277472 20141030 576981 7315115 488774 56682 19222 124744
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [3,4-DIHYDROXY-5-METHYLOL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROFURAN-2-YL]METHYL ESTER 379939 170302 112742 2136 3742363 20999 2614096 35461 1626445 4538 2628063 94614 263966 127472 4862709 2136 1582.05 1981.65 1736.5
(1R,2R)-3-[(S)-AMINO(CARBOXY)METHYL]CYCLOPROPANE-1,2-DICARBOXYLIC ACID 124487 123642 187298 306663 87581 376695 652608 2032324 139018 19759 3326382 1233737 37375 58169 606831 272211 8692 5762 2907
3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-DIHYDROXY-6-METHYL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMONE 23968 292 481463 292 740723 2228 3264 3473 35533 292 240805 292 40287 292 2112 292 1582.05 1064 3233
L-LEUCYL-L-ASPARAGINE 213918 151957 260741 202354 363692 14449008 217348 139591 385734 2003120 452499 351475 25618 10545476 108613 24808630 1582.05 2851 1635
L-ASPARAGINYL-L-ISOLEUCINE 2034673 616636 2520040 904261 797653 3801463 738058 2064075 1472374 14541337 3565632 4494745 5509939 8449747 469334 9543706 3279 1518 1789
2-AMINO-3-HYDROXYPROPANOIC ACID 2506642 7576571 5193043 4537642 4065092 15402245 958354 5070257 5199584 14700136 3657274 27390622 72265 4299206 1565281 27704750 41826 36381 8733
3,4-DIHYDROXYPHENYLGLYCOL 1463918 77586 632936 1703112 197563 1520351 8064175 6517834 7250868 2967077 306526 1619671 2133684 10147944 165919 83056 120725 68877 23077
1-HEXADECANOYL-2-(9Z,12Z-OCTADECADIENOYL)-3-O-BETA-D-GALACTOSYL-SN-GLYCEROL 213281 2838916 278244 151020 304756 226432 178004 94464 2473572 6482870 966891 435545 471221 5060250 432968 1270445 3116 3505 3062
MGDG 16:0_18:3 536023 1520688 205020 979225 1013350 441395 293887 347392 8379374 16615106 56542 196007 3082050 27945002 22961374 694818 295 3209 3842
PHOSPHORIC ACID 2387969 17248394 1388814 2203071 4980269 27599154 5489432 9504030 1071682 1431292 10356643 9292035 1071682 5828321 7206668 2893463 1559848 8206366 11622248
2-[(CARBOXYMETHYL)AMINO]ACETIC ACID 1201984 704216 366721 83509 377320 1052498 539492 2596360 1033174 1272534 1928069 2081809 341209 165039 839641 267536 52215 32592 50315
8-[(2R,3R,4R,5S,6R)-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,4-BIS(OXIDANYL)OXAN-2-YL]-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE 18137 4158 35434 4168 37515 3048 1147374 950 4722 1064 13659 754 754 754 12321 12280 1582.05 1981.65 1263
5-[[(2R,3S,4S,5R,6S)-3,4-DIHYDROXY-6-[5-HYDROXY-2-(4-HYDROXYPHENYL)-4-KETO-CHROMAN-7-YL]OXY-5-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]-3-HYDROXY-5-KETO-3-METHYL-VALERIC ACID 69378 81598 2615316 3538 213570 6853 185288 1750530 44483520 1361306 488118 4431 19985 3538 2106836 473126 1582.05 1981.65 1736.5
L-SERYL-L-LEUCINE 1536059 1577049 26236540 47279256 6474033 7855223 1833795 2133213 4671447 82967888 7302217 55945752 9759344 39687164 1489103 5847256 33949 59240 74144
7-{[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]OXAN-2-YL]OXY}-5-HYDROXY-2-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE 37894 25730 2096924 8977 1471566 6445 220690 10840 11909167 811035 64681 6445 11888 6445 528493 6445 1582.05 1981.65 1736.5
CYSTEINE-S-SULFATE 632490 608433 2375512 216886 1724608 1319221 585657 559169 4054775 2150310 125633 1385963 259383 527810 756746 3743824 1582.05 1981.65 3656
L-TRYPTOPHYL-L-TRYPTOPHAN 51569 27289 114102 285166 260362 85124 4185 88809 66817 748082 90061 65866 81251 2224078 44542 98797 1582.05 1981.65 2785
CER 19:0;2O/17:0;(3OH) 768941 1125559 2340961 3471779 411595 7124805 283103 4707759 69114 1950416 1118691 7011406 4409879 11527494 251127 8893612 1178 1981.65 1682
2-KETO-6-METHYL-1H-PYRIDINE-4-CARBOXYLIC ACID 128406 36583 98273 589097 17661 438493 178815 1672581 294550 1045194 637789 253961 120077 348672 184154 106832 62155 34684 32116
PHEOPHORBIDE A 9331442 165355 543990 151877 2395528 171591 3262787 175576 3438526 1230401 1557425 370711 16889218 307137 281259 852231 1582.05 1981.65 1736.5
APIIN 4470873 1331850 12289381 3587 4714366 9800 25345860 60353 1709 20172 8325091 97676 8624567 10696 13220067 1709 2654 1709 2873
ALLANTOIC ACID 1074528 10387791 3264457 556588 3795907 9687540 303722 1830487 1222835 5083587 1641324 1800952 22794574 51920048 885236 6767053 4018 3711 2425
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 35746448 82095104 19541452 100264456 106852544 185718688 93040344 45938536 6436009 10499522 73060336 103382632 342579072 23424998 128915656 29804384 1306309 1367365 1324245
(E)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACID 4467 160218 4633334 32684 884834 50725 258351 46346 918 127966 366870 74237 536203 269228 106846 20729 3633 22908 918
(2S)-2-[[2-(GLYCYLAMINO)ACETYL]AMINO]-3-METHYL-BUTYRIC ACID 268193 67951 456684 297456 1310034 1087254 335883 155101 611368 616670 408962 3396267 11587 1976506 221722 866692 1582.05 2483 3295
L-ASPARAGINYL-L-PHENYLALANINE 108987 121805 97137 286578 130991 280420 59403 113936 240294 578691 348676 316577 528170 4002722 63977 457802 2640 1981.65 1736.5
SALICYLURIC ACID 4161760 25721778 203039 581102 430699 1192699 3155889 491993920 9969665 2746658 4416290 1305658 2311902 325679 95281 21410794 61313 44838 1736.5
N-ACETYL-L-ALPHA-ASPARTYL-L-GLUTAMIC ACID 16646 16646 41697 16646 72316 39273 144847 16646 106528 16646 16646 21767 453000 210152 16646 16646 1582.05 1981.65 1736.5
MGDG O-18:2_16:0 12145193 2234406 4594981 18201496 578297 3291875 269991 624602 29492 37260292 4524469 10947097 6365432 14684757 27858336 33969772 4086 1981.65 1736.5
4-METHYLPIPERIDINE-2,6-QUINONE 9791484 8409180 16604805 249316 11495249 13451424 8514474 28196738 6426982 5253325 12380199 1961563 400796480 7733862 597677 18158056 589569 503028 179273
GAMMA-GLUTAMYLGLUTAMIC ACID 632228 2740 291681 334357 8454273 192716 2567837 1587051 447920 236712 610728 3515047 252564 149577 815318 143965 3050 3145 2740
7.ALPHA.,17.ALPHA.-DIMETHYL-5.BETA.-ANDROSTANE-3.ALPHA.,17.BETA.-DIOL GLUCURONIDE 25684 64116 207748 25684 3116752 205010 16500461 25684 8460804 25684 59982520 36023 6619752 120566 11781406 56679 1582.05 1981.65 1736.5
SINAPIC ACID 242976 108740 9283887 2144754 4426155 77987 6569003 30588316 2887514 200207 183301 200062 254648 540526 26843 134734 11274 4585 21989
2-(6,7-DIHYDROXY-1-KETO-4-METHYL-PHTHALAN-5-YL)OXY-4-HYDROXY-3-(METHOXYMETHYL)-6-METHYL-BENZOIC ACID METHYL ESTER 21114 927 52515 2334597 334885 107594 858955 27588080 84412 244154 41883 3730301 1710 87925 28098 502618 2976 2611 927
GLYCYL-L-METHIONINE 175898 76153 69760 1301 820248 7101 1301 46439 140800 1355898 1225051 1407591 1019810 16591008 531047 733599 1301 2585 1736.5
4-HYDROXY-3-METHOXY-2-NITRO-BENZALDEHYDE 96169 184543 64392 50152 194612 16630 93942 67454 157560 124636 71744 101460 16630 81237 173231 125990 39467 101259 70860
GLUCONOLACTONE 1031388 372849 76866 76145 322889 60405 91872 74955 2035836 1093191 745711 1950182 1166551 1892338 204898 1086749 165835 247026 48426
(2R,3R,4S,5S)-2,3,4,5-TETRAHYDROXYHEXANAL 5062225 5469056 9204006 5080835 2682255 5700995 3771603 2954182 15286029 4553564 5608196 5964144 5687776 964987 1532488 11925272 36529 51169 80886
L-SERYL-L-PHENYLALANINE 224786 206276 224004 304774 935096 865982 1837241 648320 821636 1797333 814892 717643 3966824 13476665 178413 1214458 2893 3708 3198
CER 17:0;2O/17:0;(3OH) 1823541 6430287 1633603 10185389 170948 33039562 635375 11925868 253721 4798046 1200308 14941583 15096112 26221214 754150 32310536 3080 2983 3176
2-[4-METHYL-7,8-BIS(OXIDANYL)-2-OXIDANYLIDENE-CHROMEN-3-YL]ETHANOIC ACID 36792 9356 24538 104105 31791 94275 145880 1613397 51866 39549 15015 56191 4224 34121 20463 23037 2955 1418 3411
1-METHYLURIC ACID 325107 818742 295517 2422174 898 15714 32070 1231053 743160 90791 59310 4732026 24995 9443 13445978 56816 1582.05 1981.65 898
PRO-GLU 1308397 1155846 20565856 1806557 2608146 1580090 53512952 121883944 57886700 28628682 1770652 3470856 811777 586619 774077 2958145 11609 23981 7484
3-(1H-INDOL-3-YL)-2-[(5-OXOPYRROLIDINE-2-CARBONYL)AMINO]PROPANOIC ACID 487121 40023 286493 570254 424716 2290 1215589 520959 1882660 332411 2290 392575 345352 5253 143584 2290 1582.05 2655 1736.5
3-(CARBOXYMETHYL)BENZOIC ACID 193673 450661 1652647 854321 1369029 2373508 5929651 21823862 51793720 562985 10521247 1449756 248006 1211182 705847 387825 75108 107312 75381
5-HYDROXYISOPHTHALIC ACID 362800 268166 2321570 2387054 1393774 2903791 4794260 43741036 7863682 25308252 856832 461413 135921632 397248320 2587134 909603 232687 492201 238106
L-THREONYL-L-PROLINE 8451570 16458163 20801820 6034276 13315994 26127690 4405375 18560016 10720892 25823682 12926326 53811700 29505 38825812 9075936 43746328 1582.05 5808 6236
(E)-2,7-DIMETHYL-8-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-4-DECENEDIOIC ACID 16749418 2895393 141356224 15151412 58091916 14305430 26519504 5879666 86741992 228835904 26835108 7475480 12603868 12042970 98363752 34835780 77197 140121 85643
5,13,17-TRIHYDROXY-9,15-DIKETO-7-METHYL-12-METHYLOL-2,10,16-TRIOXATETRACYCLO[9.7.0.03,8.014,18]OCTADECA-1(11),3(8),4,6,12,14(18)-HEXAENE-4-CARBALDEHYDE 505471 17503 6393135 1563689 110228800 352106 66423604 286259 15071281 391298784 37379336 127069 28501382 56170 135409 34872 1602 3685 2149
(E)-3-[(2R,3S)-7-METHOXY-2-[3-METHOXY-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]-3-METHYLOL-COUMARAN-5-YL]ACRYLIC ACID 251244 343217 5407 5407 264045 687185 1521974 54077 174129 1230765 145396 329261 5407 1835113 248501 246973 6393 9179 8191
5-ACETAMIDO-4-KETO-HEXANOIC ACID 2670447 1080377 1305475 519749 4665772 742602 11737071 446404 11053792 6808289 2795937 1269352 400796480 1887872 1197280 822216 723847 695343 311871
5-HYDROXY-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-2-(3,4,5-TRIMETHOXYPHENYL)CHROMONE 159181 25108 122471 2005 6853 2005 2792 8305636 182061 2005 201591 2005 2005 14144 365401 2005 1582.05 1981.65 1736.5
3-(6-AMINO-9H-PURIN-9-YL)PROPANOIC ACID 1786835 4060525 6071469 2944919 8262611 3890141 13078603 3152858 3326409 10960452 4040331 10610028 2322699 41700708 2791065 21276850 3845 24950 137896
2-(2-KETOMORPHOLINO)ACETIC ACID 379291 396097 1038053 1162783 3749938 2625861 2648151 932369 1032026 3274601 303427 1906482 4848225 1842545 1158670 2842111 11544 21718 29919
QUERCETIN 55107204 463885 550556 270012 21543860 263479 187795440 525530 631698 2014072 680762 119534 44732 56341740 952067 94384 5671 7303 4856
N-ACETYLGLUTAMIC ACID 2938561 2055586 3516978 651391 5882447 30898892 5324817 7641716 2863527 3651368 2252307 6510561 16733541 4198058 2261639 1154287 49276 59791 30274
L-ASPARAGINYL-L-TRYPTOPHAN 147333 18716 54956 2555 64066 86626 370015 44073 63083 183714 98472 86246 134441 1017568 12007 138237 1582.05 1981.65 2555
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 684649 3875711 308865 310286 3046155 180960 495694 180960 2363157 271173 26098962 1648626 1549808 6470091 1986261 275934 1582.05 1981.65 1736.5
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 21804 21804 225975264 111781912 30232 21804 21804 21804 21804 21804 21804 21804 21804 21804 21804 31887 1582.05 1981.65 1736.5
2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACID 2382652 290578 278119584 669378 90244088 2047195 41407560 16818020 105075680 1508171 51876164 2053109 1048762 815529 6163905 586799 110321 224910 252402
QUINOXALIN-6-OL 3999452 3606461 1930435 3669163 3979168 6138225 2277187 8201118 2967626 6617110 8088934 31631970 1278338 3357246 2204144 2574922 2885 3126 1736.5
N2,N2-DIMETHYLGUANOSINE 208611 49260 3018669 51465 218884 75006 1102993 93421 3129297 281248 10700445 115135 755541 98241 8622574 42778 1582.05 1981.65 2683
4-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-2,3-DIHYDROXY-2-METHYL-BUTYRIC ACID 15114082 13624255 59023412 7235627 69591016 2366146 256815760 1655917 19925002 11398544 119253160 20198632 26340792 99393568 11237805 17284008 24852 35335 50903
MGDG O-16:1_16:0 1584650 615340 945997 3486817 112131 1419217 314506 1272749 502337 4511120 282977 1160970 1239466 1068053 480762 5549587 2676 3251 2910
2-{[(2Z)-3-(3,5-DIMETHOXY-4-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROP-2-EN-1-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL 2343238 18191 10912 106505 4513 2467 18145 38450 74516 2092 2593981 2092 3511 2092 464941 54863 1582.05 2615 1736.5
(2R)-3-HYDROXY-2-(SALICYLOYLAMINO)PROPIONIC ACID 4155678 25682128 64073 221636 281846 487579 3163925 492060256 9943781 2747368 4386899 97968 2312267 1165672 520265 111816 23472 18503 1736.5
(2E)-3-{4-[(1H-IMIDAZOL-1-YL)METHYL]PHENYL}PROP-2-ENOIC ACID 15464 3482 131248 163657 63624 126151 36974 2444432 33565 308989 7037 148381 2530 8654 45001 213179 1582.05 1981.65 1736.5
N-[9-[4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-6-OXO-3H-PURIN-2-YL]-2-METHYL-PROPANAMIDE 17691538 4187778 5650054 6740806 186038 21328372 37330560 26884068 6773135 61548972 203471 24461118 109272 2063791 445787 38630176 1582.05 1981.65 1736.5
PICOLINIC ACID 46389304 19915032 21269826 12436948 10634471 77759880 4156992 11665567 20082862 86069016 22767340 120857120 16144384 28082144 9367750 70590912 1112594 68770 250829
(2R,3S,4R,5S)-HEXANE-1,2,3,4,5-PENTOL 44632876 100569680 10986048 959838 5023164 820796 6755883 906526 8579958 881939 9313603 825241 20612368 3072779 11154694 1223071 155492 18261 15455
(2-{[(2R)-2-HYDROXY-3-(TETRACOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 3968 98131 24726 5527 137240 402 402 402 13589 58812 37615 402 43907 1670043 15282 80875 1582.05 1981.65 1736.5
3-DEHYDROSHIKIMATE 770208 252095 1676905 3658285 4504834 2815578 2133781 5298559 1545019 135845760 781418 1775226 3088984 17614714 1667129 633733 66758 66895 51015
(2S,4AR,6R,7R,7AS)-6-(6-AMINO-9H-PURIN-9-YL)-7-HYDROXY-2-SULFANYLTETRAHYDRO-2H,4H-2LAMBDA(5)-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-ONE 1786835 4060525 6071469 2944919 8262611 3890141 13078603 3152858 3326409 10960452 4040331 10610028 2322699 41700708 2791065 21276850 43735 24950 137896
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 2790864 10604937 4501985 76502272 10635310 8662581 1710416 1472784 4745104 14200841 89958136 1634228 8145183 292910816 22633194 4217618 40784 14932 3489
2-[(C-HYDROXYCARBONIMIDOYL)(METHYL)AMINO]ACETIC ACID 24183 2079841 1166135 755677 62102 164401 43914 113484 727345 32757 4997560 294470 67513 826401 88876 151051 4302 6674 1554
4-[(2-CARBOXYETHYL)AMINO]BUTANOIC ACID 417043 295837 243665 126348 509120 3058685 388078 1399650 228317 238413 1007382 4186354 11724 225649 305124 160109 20734 11724 12255
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 2720683 16211283 1070956 473681 5895284 499173 1398036 169501 4738194 1341648 29410960 3973856 4968556 24110642 3933398 1161164 2618 3031 1736.5
2-OXO-4-METHYLTHIOBUTANOIC ACID 24044492 17679314 44886 44886 44886 44886 44886 44886 44886 209482 1085144 10395625 44886 44886 44886 218798 161294 220583 351403
2'-O-METHYLURIDINE 1965423 1692587 91975 1777839 86207 1102695 132816 795358 336108 1371501 304041 3910462 227389 18570674 92233 1755866 4824 3091 3722
(3S,4R,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYOXOLAN-2-ONE 1412056 655336 644058 806040 584927 2064463 925541 1037020 1372630 2019596 2624409 1653666 193429 1619536 1114288 1548711 54141 84819 54115
4-KETO-1H-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER 3226709 3315356 5273923 11300356 5174868 5710882 4050875 8465957 8286884 10411939 9441026 8343873 3192641 3539630 7035005 7062446 195678 91290 95400
(2-{[(2R)-2-HYDROXY-3-(ICOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 110228 671704 314645 154770 594571 4448 156947 4448 292808 201088 340476 39828 486529 3363788 140632 232581 1582.05 4448 1736.5
DIETHYLPHOSPHATE 809485 21206 1175814 1859427 2620255 3643743 2434262 798654 1811698 629174 146621 4423809 224396 62125 494268 519267 34340 58059 12423
4-KETOPIMELIC ACID 110474 172512 4212987 1042228 13961445 721582 9268334 3553871 15317387 2992737 4875171 1666080 301895 34469 1424568 643191 99727 29585 119537
N-FORMYLGLYCINE 71125 26994 176035 27820 82920 64140 40697 68238 127845 34203 21327 10381 10381 214721 53781 124499 65105 73591 26571
2-HYDROXY-3-{[3,4,5-TRIHYDROXY-6-({[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}PROPYL (9Z,12Z)-OCTADECA-9,12-DIENOATE 12774 55487 47789 3802 210084 3715 96473 3715 242738 4741 1821951 157144 409746 404930 242262 15334 1582.05 1981.65 1736.5
5-FORMYL-2-HYDROXY-BESYLIC ACID 2179357 988956 27596734 1665933 5494846 32709476 5748917 6600362 11253166 5105136 220540 448401 643484 878589 731569 1365972 1582.05 1981.65 3905
7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(4-HYDROXYPHENYL)-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMONE 65724 13725 165917 442 2052251 442 1206279 442 442 442 17481 3000 442 9892 52161 442 3240 4792 2657
ERYTHRITOL 2996166 17820440 38979 158881 1049515 300212 4256882 245991 39657 238150 319385 604313 101612 200594 6258773 95166 94059 55938 97474
HEXANOYLGLYCINE 2008016 4453299 9191425 9162658 105852640 109759 5826988 21554434 13230996 162521 194668 646013 22415580 47909628 297256608 226238 81009 145249 154604
AMPA 1519950 311458 1525460 96812 2696263 772900 4578842 434391 2832153 1128467 2352919 871164 427500 2115773 620270 261334 75742 86801 34744
3-PYROGLUTAMOYLTHIAZOLIDINE-4-CARBOXYLIC ACID 69376 55572 236616 65751 195106 155656 754123 3638814 795614 508080 87994 590292 70623 63422 176820 65945 14772 20560 6715
(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2-METHYLOL-6-PHENETHOXY-TETRAHYDROPYRAN-3,4-DIOL 1626439 227902 196910 72924 380473 6670 14411223 77398 1233076 65695 251875 131109 1714601 141841 1706951 55693 1582.05 1981.65 3480
GENISTEIN 7-O-APIOSYL-(1->6)-GLUCOSIDE 3303515 944619 9526678 4831 3581844 954 20070300 51894 686331 6652 5783768 954 6062708 9485 9431328 954 1582.05 1981.65 2917
[(1S,2S,4S,5S,6R,10S)-2-(HYDROXYMETHYL)-10-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,9-DIOXATRICYCLO[4.4.0.02,4]DEC-7-EN-5-YL] 4-OXIDANYLBENZOATE 345266 80498 126653 1788955 214904 1156341 192341 527582 1048346 797397 41743 686924 39260 1998081 61869 439672 12051 22725 1736.5
TRANS-ZEATIN 5523593 2880179 2563806 67698 10778442 24317012 51778844 16627143 10510225 10286425 28475694 34071020 915463 54823 391769 176995 71091 36108 57032
ANDROSTERONE 3-GLUCURONIDE 57321 3150 144714 66685 1134623 58994 7026563 3150 3288717 113737 49068052 15184 3778489 570024 5773216 186292 1582.05 1981.65 1736.5
2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXYBENZOIC ACID METHYL ESTER 101850 50292 77093 4766 611776 3410 370587 41331 4309276 17077 6200602 54923 51775 4213 1346180 45144 1637 1981.65 1736.5
N-[(E,1S,2R)-2-HYDROXY-1-[[(2R,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2-YL]OXYMETHYL]HEPTADEC-3-ENYL]HEXADECANAMIDE 395880 611419 232285 120300 815052 171005 583053 8504 173265 67835 355055 112599 146264 637235 542969 681104 3335 1235 1736.5
2-(2-KETO-4-METHYL-1-QUINOLYL)ACETIC ACID 2978 7226 63434 14108 2472 6318 70283 466738 473202 325398 6560 8815 2472 3036 9441 2472 2500 3658 2666
(5S)-5-METHYLIMIDAZOLIDINE-2,4-DIONE 2457130 1264890 3605958 4194941 118853 196203 941309 8148258 408313 507401 971557 2129449 192936 6016 227444 416313 10607 12601 8812
L-TYROSYL-L-PROLINE 5135629 5468935 4563824 396210 5580089 4789457 2926384 2239621 3289961 7238387 4483765 5496540 6606445 36411624 5406148 6421477 1582.05 1981.65 2616
(2Z)-4-KETO-3-METHOXY-5-METHYL-HEXA-2,5-DIENOIC ACID 3700232 376092 571748 434590 41493 394371 2597674 10238437 3314946 1921805 463223 1295098 252844 303108 191923 611142 87099 72177 42440
L-THREONYL-L-ALANINE 606354 729012 420551 1143069 901783 1767387 303521 1624480 1106414 3870884 2017820 1773907 127526 13598250 426321 2661578 1582.05 1981.65 5485
(1S,2S,5R,6S)-2-AMINOBICYCLO[3.1.0]HEXANE-2,6-DICARBOXYLIC ACID 18702398 18523614 10738875 22716624 9606907 21021588 7699296 42111252 9999034 18829818 27180132 58633340 2163930 4702408 8783902 13030799 63287 21985 61282
L-LEUCYL-L-PROLINE 49170044 63211808 77825936 22182644 42304524 96706656 17409438 57721172 65748876 127836600 81462648 130547584 113706536 169242176 10270852 156559296 2669 9731 23163
LEU GLY GLY 919702 346093 708243 237475 946722 1827162 618210 570156 1389336 2300849 343593 6994527 93545 2543316 324796 3557231 1570 1981.65 2182
2-(OCT-1-EN-3-YLOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL 2221 55117 242823 2221 2221 5190 311672 31544 68925 45279 2147931 20141 2378559 2221 2970968 2221 2516 1981.65 2221
LPC(14:0) 540667 2628311 165630 312965 4212702 202809 575053 107375 3100217 366902 42476864 1514419 1085395 6089530 3426259 578803 1582.05 1981.65 1736.5
L-SERYL-L-PROLINE 1469043 6150797 8059980 1122320 6279594 9504781 2032080 5946621 3956825 9007435 5096771 18056368 184022 6128652 2537018 13300409 24591 41309 7469
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 1802346 8707175 431879 169327 3892312 120365 712322 833279 3636061 1559929 2414574 2545219 4446723 29439526 1551760 929291 1582.05 1981.65 2966
THR TYR 223947 82254 140673 478662 95090 1012786 161346 336790 151599 2730738 296610 666463 272963 5605747 25999 935782 2630 1981.65 2970
(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-3-METHOXY-PHENYL]ACRYLIC ACID 1269950 263901 2714447 1740918 867128 3110097 3049057 2272157 4037679 6556567 394531 1929959 406342 1486212 1242385 3646582 239642 77395 144310
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 8233 173530 106302 21501948 759055 246775 86238 36493 630426 647342 6907924 115608 266201 42968996 429006 726944 1582.05 1981.65 1736.5
3-(METHANESULFONAMIDO)BENZOIC ACID 162550 198960 138353 37917 13134 327285 87525 142358 9561 19499 1738920 97616 53603 23859 7472004 18777 71029 104888 30470
ALA PRO 9221465 11747378 14261643 1019995 10754579 34381172 3063621 16849128 11306855 35965352 14112526 41813692 14680 20958638 5973429 39232288 17567 14680 17235
5-GLUTAMYL-ALANINE 4561895 2328396 11644674 638935 9772215 3468383 32893042 5588190 9868735 6155930 1942697 4172116 3016643 3872022 6455227 2252014 5067 12473 20962
DOPA 603689 777111 3041222 712613 849167 3449948 42774008 23215580 6613520 4221302 198384 2739755 120125 1598338 272742 817247 413503 41834 23956
(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-6-[2-(4-HYDROXYPHENYL)ETHOXY]-2-METHYLOL-TETRAHYDROPYRAN-3,4-DIOL 20236108 296397 6475817 11922 5281360 30678 111666704 11922 457191 11922 206034 46832 2509410 14168 481668 12406 1582.05 1981.65 1736.5
1-NONADECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 25249 274173 58148 44345 321470 27801 7659 21357 221731 43648 419371 31473 304621 1649460 75249 64962 3155 2692 1736.5
3-(3-HYDROXYPHENYL)CARBONYLOXY-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE 241633 316181 1512459 2516691 1438921 3030289 4881461 44889776 8071979 25920882 402543 941833 141441936 406727776 2666563 1849792 247171 499309 241461
L-VALYL-L-LEUCINE 682121 653156 236812 1396053 14861165 2213993 838307 1435919 1859840 681742 101385 2024414 1140054 673469 66751 2126424 42016 55736 8451
(2R)-2-HYDROXY-2-METHYLBUTANEDIOIC ACID 1618953 2128064 1676759 2739578 915747 5249623 3327228 5878302 1929378 2445631 1908063 3777504 5435561 2379252 1199563 3301980 2652774 2664046 2178815
N-ACETYLHISTAMINE 9651498 3235177 39551284 5792467 66252696 221554 5783491 4930586 7906768 18186106 427956 9977828 28215714 9765237 9496296 534596 28240 29780 23403
4-METHOXY-3-(METHYLSULFAMOYL)BENZOIC ACID 7026 7026 7026 7026 33751 17740 61724 7026 7026 203371 57428 7026 18307 11826 7026 7026 38035 57453 26379
2-METHYLBUTYRIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER 11609771 9993849 53969 170749 20912132 2104364 33896972 1206644 12690493 2348226 47834764 319584 203406 9356331 10126940 3552667 26601 12548 15220
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID 322076 320475 98265 1031 917238 3334950 123077 398692 2075704 1080041 1100080 945421 1494071 6989082 276543 845855 2741 2677 1031
4-OXODECANEDIOIC ACID 4772696 3084343 8845276 8344432 1295297 5024032 2603560 12385805 4034764 889455 1927807 7086593 1787309 846841 579724 1368049 22072 52202 53887
5-[[(2R,3S,4S,5R,6R)-6-ETHOXY-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]METHOXY]-3-METHYL-3-OXIDANYL-5-OXIDANYLIDENE-PENTANOIC ACID 85710600 53192540 7998796 5687759 3077061 28045250 4530733 21201582 1206881 34769560 29575708 55483236 12671694 26268438 30035494 64959752 2327406 582623 1108324
2-METHYL-4-NITRO-BENZOIC ACID 63285 47935 4826741 10010859 209066 733605 337957 424413 268054 1269743 450382 1020332 689594 65873 150574 344617 45768 113988 45379
(2-{[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 7328402 46286920 20326696 55584784 24901860 11381792 4516025 1781699 17524230 10040895 119132760 4943880 18641868 359807136 34043416 8447871 114182 88483 45621
DIMETHYLARGININE 2440357 2421676 2253045 19017 1930856 122433 1849002 94256 1525511 862516 2582900 81019 13833 1780661 2829508 1655101 331 1003 322
2,3-DIMETHOXY-5-SULFAMOYL-BENZOIC ACID 15716156 28504396 1277857 482531 31232594 7787180 87927464 127901760 64890292 873645 501221632 529615840 371274336 984910336 42042436 4840494 3291 2632 7570
ACESULFAME 27657 2274 3630 405995 2097880 134715456 2274 282211 5430 1303746 151172 29391 2274 2274 450365 2274 1582.05 1981.65 1736.5
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHANOIC ACID 7506275 3358974 15389578 14427708 5848316 48186516 5830231 42595496 10331460 11834269 12521588 29712818 8237405 10061321 1766249 14510632 5391268 6883097 9566055
9-HYDROXY-2,6,12-TRIMETHYL-12-[2-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYETHYL]-15-OXATETRACYCLO[8.4.1.01,10.02,7]PENTADECANE-6-CARBOXYLIC ACID 30066 8595 2613758 3492 30714 3492 441506 10748 84106 11178 93367 116868 387260 7910 44966 3492 1582.05 1981.65 1736.5
ERYTHROSE 67272496 12596106 791791 75819 1851691 100215 6244560 81259 1577976 248347 6096201 439647 2325276 616777 19002458 55749 109055 69956 97430
2,2,3,3-TETRAFLUOROSUCCINIC ACID 25362200 29166016 16043721 13229518 17322326 9629456 16161242 6314027 14335875 16773928 12324791 14759891 18220488 11451337 8293930 7605691 3380153 3415026 727510
(2-{[(2R)-2-HYDROXY-3-[(11Z)-ICOS-11-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 273015 2612320 475129 3346715 1451220 454901 258765 52265 552863 235158 1115955 178837 1908614 12186142 1424498 224365 1582.05 1981.65 1736.5
2-[(2-ACETAMIDOACETYL)AMINO]ACETIC ACID 76320 207428 558784 474617 27326658 1922150 1342482 382856 431995 486691 357524 1008409 5154970 614031 4932540 822959 184723 176743 172343
6-AMINOPYRIDINE-3-CARBOXYLIC ACID 30309468 21499738 30214038 52149244 8019503 24952574 100106272 22834878 36026352 49554312 32361008 106888048 54865524 17990126 96034776 101465752 7426 17993 31670
METHYLMALONIC ACID 4580748 3922104 690092 3751622 2554689 32769410 1022527 7323391 389338 22692 2146092 69433432 10063620 2675303 3694092 4624165 153558 53945 71403
4-HYDROXYHIPPURIC ACID 100315 1290804 1702559 141561 731776 179678 1056915 2202536 1460252 111134 209545 49317 2915499 506190 1943876 89101 30585 17453 23876
PANTETHEINE 7206710 3868716 29732318 314439 1403377 3063577 3083394 647500 1750137 2350594 3932446 1439470 1545143 883729 2180358 1630226 5425 1981.65 1736.5
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER 230412 36117 51167 2628 1532215 6905 643701 1788 693667 3824 2222404 125272 145464 182217 10740430 3346 3124 1788 2289
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID 509299 60802 2454728 1433489 1659989 2083266 1360573 3646445 1355039 2819295 1027591 1447296 557236 87357 2836276 1483003 1582.05 1981.65 299
5-METHOXYURIDINE 526585 137580 290893 1119120 83252 4254409 134466 1120033 141992 3926185 83066 870580 321524 856320 90635 8086957 20259 18339 11526
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name ID.level Match.type Retention.time Precursor.M.Z Adduct Collision.energy Entropy Total.intensity Prec.Purity Compound.name IUPAC.or.systematic.name RefMet.name Database.ID Source.database Formula InChIKey SMILES Score MSMS.entropy.score Dot.product Reverse.dot.product MSMS.library.name CF.Kingdom CF.Superclass CF.Class CF.Subclass CF.Direct.parent RTP
RIBOFLAVIN MSI1 Regular 5.957 421.1364 [M+HCO2]- 20 0.481 174324151 0.978 Riboflavin 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione Riboflavin HMDB0000244 HMDB C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 743 0.716 994 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Flavins 5.61
DL-THREONINE MSI1 Regular 10.769 118.0508 [M-H]- 20 0.548 11837610 0.974 2-ammonio-3-hydroxy-butyrate 2-azaniumyl-3-oxidanyl-butanoate DL-threonine 15341575 PubChem C4H9NO3 AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(C(C(=O)[O-])[NH3+])O 622 0.981 966 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 10.93
TAUROCHENODEOXYCHOLIC ACID MSI1 InSource 4.969 499.2923 [M-H]- 80 1.596 9229357 0.995 Taurochenodeoxycholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid Taurochenodeoxycholic acid HMDB0000951 HMDB C26H45NO6S BHTRKEVKTKCXOH-BJLOMENOSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O 902 0.772 956 974 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives 4
CHOLESTEROL SULFATE MSI1 Regular 1.033 465.3045 [M-H]- 80 0.248 183562894 0.975 Cholesterol sulfate [(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-5-yl]oxidanesulfonic acid Cholesterol sulfate HMDB0000653 HMDB C27H46O4S BHYOQNUELFTYRT-DPAQBDIFSA-N [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O 712 0.739 990 998 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.78
PSICOSE MSI1 InSource 7.894 395.1186 [M+Cl]- 20 1.935 12150882 0.979 D-psicose D-ribo-hex-2-ulose Psicose CHEBI:27605 ChEBI C6H12O6 BJHIKXHVCXFQLS-PUFIMZNGSA-N OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO 987 0.652 992 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 10.35
BILIRUBIN MSI1 Regular 0.952 583.2568 [M-H]- 40 3.194 2801538 0.972 Bilirubin 3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid Bilirubin HMDB0000054 HMDB C33H36N4O6 BPYKTIZUTYGOLE-IFADSCNNSA-N CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)C=C2/NC(=O)C(C=C)=C2C)N1 601 0.657 782 879 MONA Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Bilirubins 2.68
INDOXYL SULFATE MSI1 Regular 1.187 212.0023 [M-H]- 40 0.258 4006801 0.986 Indoxyl sulfate 1H-indol-3-yloxidanesulfonic acid Indoxyl sulfate HMDB0000682 HMDB C8H7NO4S BXFFHSIDQOFMLE-UHFFFAOYSA-N OS(=O)(=O)OC1=CNC2=CC=CC=C12 502 0.679 946 946 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Arylsulfates 3.06
N-ACETYLTYROSINE MSI1 Regular 4.11 222.0767 [M-H]- 20 1.616 31087113 0.974 N-Acetyl-L-tyrosine (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid N-acetyltyrosine HMDB0000866 HMDB C11H13NO4 CAHKINHBCWCHCF-JTQLQIEISA-N CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 969 0.954 986 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 5.91
N-ACETYL-D-PHENYLALANINE MSI1 Regular 2.215 206.0817 [M-H]- 20 1.474 25602794 0.983 N-acetyl-D-phenylalanine N-acetyl-D-phenylalanine CHEBI:28203 ChEBI C11H13NO3 CBQJSKKFNMDLON-SNVBAGLBSA-N CC(=O)N[C@H](Cc1ccccc1)C(O)=O 972 0.969 987 995 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 4.35
MYO-INOSITOL MSI1 InSource 11.77 521.1726 [M+HCO2]- 20 0.07 12280460 0.975 myo-Inositol (1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol Myo-inositol HMDB0000211 HMDB C6H12O6 CDAISMWEOUEBRE-GPIVLXJGSA-N O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O 603 0.711 999 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclohexanols 8.29
2-AMINOBUTANEDIOIC ACID MSI1 Regular 13.406 132.0301 [M-H]- 20 1.237 1540179 0.974 1-deoxy-1-(N6-lysino)-D-fructose 2-aminobutanedioic acid HMDB0062186 HMDB C4H7NO4 CKLJMWTZIZZHCS-UHFFFAOYSA-N NC(CC(O)=O)C(O)=O 892 0.966 957 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 12.85
PHENYLALANINE MSI1 Regular 7.78 164.0714 [M-H]- 20 1.21 7274144 0.942 phenylalanine phenylalanine CHEBI:28044 ChEBI C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N NC(Cc1ccccc1)C(O)=O 851 0.922 971 980 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 7.52
CARNOSINE MSI1 Regular 13.961 154.062 [M-H-C3H5ON]- 20 2.152 119560 0.928 Carnosine (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid Carnosine HMDB0000033 HMDB C9H14N4O3 CQOVPNPJLQNMDC-ZETCQYMHSA-N NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O 692 0.826 801 954 NIST17 MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 13.72
CREATINE MSI1 Regular 10.378 130.0625 [M-H]- 20 0.188 4796139 0.904 Creatine 2-(N-methylcarbamimidamido)acetic acid Creatine HMDB0000064 HMDB C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N 598 0.867 982 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 10.57
SUCROSE MSI1 Regular 11.176 387.1141 [M+HCO2]- 20 1.294 659630 0.79 Sucrose (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol Sucrose HMDB0000258 HMDB C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 870 0.754 962 990 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 11.9
D-ASPARAGINE MSI1 Regular 12.131 131.0458 [M-H]- 20 2.319 209936 0.325 D-Asparagine (2R)-2-amino-3-carbamoylpropanoic acid D-Asparagine HMDB0033780 HMDB C4H8N2O3 DCXYFEDJOCDNAF-UWTATZPHSA-N N[C@H](CC(N)=O)C(O)=O 691 0.835 827 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Asparagine and derivatives 12.62
7-[4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(4-HYDROXYPHENYL)CHROMAN-4-ONE MSI1 Regular 5.285 615.1481 [M+Cl]- 20 0.742 2414528 1 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 7-[4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one 44715618 PubChem C27H32O14 DFPMSGMNTNDNHN-GORRZPGTSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 714 0.83 968 981 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 6.41
URIDINE MSI1 Regular 4.149 243.0616 [M-H]- 20 1.991 34111795 0.968 Uridine 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione Uridine HMDB0000296 HMDB C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O 887 0.927 930 953 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 4.87
3,3-DIMETHYLPENTANEDIOIC ACID MSI1 Regular 1.869 159.0662 [M-H]- 20 1.216 1435226 0.947 3,3-Dimethylglutaric acid 3,3-dimethylpentanedioic acid HMDB0002441 HMDB C7H12O4 DUHQIGLHYXLKAE-UHFFFAOYSA-N CC(C)(CC(O)=O)CC(O)=O 612 0.811 926 961 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 1.87
5-AMINOIMIDAZOLE-4-CARBOXAMIDE MSI1 Regular 3.587 125.0469 [M-H]- 40 1.817 343256 0.956 5-Aminoimidazole-4-carboxamide 4-amino-1H-imidazole-5-carboxamide 5-aminoimidazole-4-carboxamide HMDB0003192 HMDB C4H6N4O DVNYTAVYBRSTGK-UHFFFAOYSA-N NC(=O)C1=C(N)N=CN1 279 0.669 746 880 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Aminoimidazoles 5.58
RIBOTHYMIDINE MSI1 Regular 3.46 257.0774 [M-H]- 20 2.116 3388534 0.947 Ribothymidine 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione Ribothymidine HMDB0000884 HMDB C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O 500 0.786 752 844 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 4.27
N-ACETYL-D-TRYPTOPHAN MSI1 Regular 2.559 245.093 [M-H]- 40 2.255 1322326 0.856 N-acetyl-D-tryptophan N-acetyl-D-tryptophan N-acetyl-D-tryptophan CHEBI:16734 ChEBI C13H14N2O3 DZTHIGRZJZPRDV-GFCCVEGCSA-N CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O 678 0.711 845 990 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 5.07
SORBITOL MSI1 Regular 8.905 181.0715 [M-H]- 20 2.282 1996336 0.602 Sorbitol (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol Sorbitol HMDB0000247 HMDB C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 762 0.825 738 870 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 10.03
XANTHURENIC ACID MSI1 Regular 7.223 204.0298 [M-H]- 20 0.378 7113581 0.982 Xanthurenic acid 4,8-dihydroxyquinoline-2-carboxylic acid Xanthurenic acid HMDB0000881 HMDB C10H7NO4 FBZONXHGGPHHIY-UHFFFAOYSA-N OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1 555 0.981 986 998 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 4.35
METHIONINE MSI1 Regular 8.7 148.044 [M-H]- 20 0.761 396472 0.978 L-Methionine (2S)-2-amino-4-(methylsulfanyl)butanoic acid Methionine T3D4328 T3DB C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N [H][C@](N)(CCSC)C(O)=O 604 0.887 991 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 9.3
3-HYDROXYPHENYLACETIC ACID MSI1 Regular 1.446 151.0399 [M-H]- 20 0.626 1719171 0.984 3-Hydroxyphenylacetic acid 2-(3-hydroxyphenyl)acetic acid 3-Hydroxyphenylacetic acid HMDB0000440 HMDB C8H8O3 FVMDYYGIDFPZAX-UHFFFAOYSA-N OC(=O)CC1=CC(O)=CC=C1 573 0.818 941 954 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 1.96
GLYCOURSODEOXYCHOLIC ACID MSI1 Regular 4.02 448.3078 [M-H]- 80 0.245 97111169 0.98 Glycoursodeoxycholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanamido]acetic acid Glycoursodeoxycholic acid HMDB0000708 HMDB C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCC(O)=O 604 0.659 968 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 3.58
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID MSI1 Regular 2.968 437.2138 [2M-H]- 20 0.284 380600170 0.973 D-pantothenic acid 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoic acid 988 PubChem C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N CC(C)(CO)C(C(=O)NCCC(=O)O)O 697 0.798 899 899 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 5.54
2-BENZYLBUTANEDIOIC ACID MSI1 Regular 1.297 207.0659 [M-H]- 20 1.864 39947430 0.974 2-benzylbutanedioic acid 2-benzylbutanedioic acid HMDB0142179 HMDB C11H12O4 GTOFKXZQQDSVFH-UHFFFAOYSA-N OC(=O)CC(CC1=CC=CC=C1)C(O)=O 222 0.651 608 989 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.98
DIOSMIN MSI1 Regular 5.511 607.1673 [M-H]- 40 2.064 2323041 0.975 Diosmin 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one Diosmin DB08995 DrugBank C28H32O15 GZSOSUNBTXMUFQ-YFAPSIMESA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 855 0.784 943 966 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.43
BETA-D-GLUCOPYRANOSYL ALPHA-D-GLUCOPYRANOSIDE MSI1 Regular 12.727 341.1086 [M-H]- 20 2.733 2410943 0.829 alpha,beta-trehalose beta-D-glucopyranosyl alpha-D-glucopyranoside CHEBI:39244 ChEBI C12H22O11 HDTRYLNUVZCQOY-BTLHAWITSA-N OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 670 0.669 742 873 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 11.57
L-ARABITOL MSI1 Regular 6.354 151.0611 [M-H]- 20 2.14 9309025 0.97 L-Arabitol (2S,4S)-pentane-1,2,3,4,5-pentol L-Arabitol HMDB0001851 HMDB C5H12O5 HEBKCHPVOIAQTA-IMJSIDKUSA-N OC[C@H](O)C(O)[C@@H](O)CO 983 0.952 985 994 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 8.26
3,4-DIHYDROXYBENZALDEHYDE MSI1 Regular 1.493 137.0245 [M-H]- 80 2.432 873346 0.986 3,4-Dihydroxybenzaldehyde 3,4-dihydroxybenzaldehyde HMDB0059965 HMDB C7H6O3 IBGBGRVKPALMCQ-UHFFFAOYSA-N OC1=CC=C(C=O)C=C1O 476 0.685 788 871 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Hydroxybenzaldehydes 1.96
1-(4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)-5-METHYL-PYRIMIDINE-2,4-QUINONE MSI1 Regular 2.236 241.0824 [M-H]- 20 0.941 4906487 0.976 L-Thymidine 1-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)-5-methyl-pyrimidine-2,4-quinone 1134 PubChem C10H14N2O5 IQFYYKKMVGJFEH-UHFFFAOYSA-N CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O 407 0.893 859 916 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 3.12
LUTEOLIN MSI1 Regular 1.319 285.0404 [M-H]- 80 1.774 41786262 0.841 Luteolin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one Luteolin HMDB0005800 HMDB C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1 804 0.822 932 950 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavones Flavones 2.22
GLUTARIC ACID MSI1 Regular 2.578 131.0351 [M-H]- 20 0.902 2861784 0.892 Glutaric acid pentanedioic acid Glutaric acid HMDB0000661 HMDB C5H8O4 JFCQEDHGNNZCLN-UHFFFAOYSA-N OC(=O)CCCC(O)=O 751 0.991 999 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 5.99
ALPHA-N-PHENYLACETYLGLUTAMINE MSI1 Regular 5.847 263.1032 [M-H]- 20 0.533 185676627 0.965 Phenylacetylglutamine (2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid Alpha-N-Phenylacetylglutamine HMDB0006344 HMDB C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 621 0.957 983 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 7.16
UREIDOPROPIONIC ACID MSI1 Regular 5.187 131.0466 [M-H]- 20 0.895 754135 0.611 Ureidopropionic acid 3-(carbamoylamino)propanoic acid Ureidopropionic acid HMDB0000026 HMDB C4H8N2O3 JSJWCHRYRHKBBW-UHFFFAOYSA-N NC(=O)NCCC(O)=O 522 0.715 926 995 NIST17 MSMS Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas Ureas 7.45
SHIKIMIC ACID MSI1 InSource 9.074 175.0613 [M-H]- 40 2.588 228422 0.845 Shikimic acid (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid Shikimic acid HMDB0003070 HMDB C7H10O5 JXOHGGNKMLTUBP-HSUXUTPPSA-N O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O 570 0.653 841 907 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Shikimic acids and derivatves 7.5
HYDROCHLOROTHIAZIDE MSI1 Regular 1.307 295.9573 [M-H]- 40 1.989 72387622 0.972 Hydrochlorothiazide 6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ�,2,4-benzothiadiazine-7-sulfonamide Hydrochlorothiazide HMDB0001928 HMDB C7H8ClN3O4S2 JZUFKLXOESDKRF-UHFFFAOYSA-N NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1 803 0.747 906 924 MONA Organic compounds Organoheterocyclic compounds Thiadiazines Benzothiadiazines 1,2,4-benzothiadiazine-1,1-dioxides 4.28
SUCCINIC ACID MSI1 Regular 3.426 117.0195 [M-H]- 20 0.753 613674372 0.956 Succinic acid butanedioic acid Succinic acid HMDB0000254 HMDB C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O 753 0.968 999 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 7.53
DAMP MSI1 InSource 12.679 539.1414 [M-H]- 40 1.454 1238658 0.97 Deoxyadenosine monophosphate {[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid dAMP HMDB0000905 HMDB C10H14N5O6P KHWCHTKSEGGWEX-RRKCRQDMSA-N NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 835 0.731 898 980 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine deoxyribonucleotides Purine 2'-deoxyribonucleoside monophosphates 12.38
OXOGLUTARIC ACID MSI1 Regular 9.018 145.0139 [M-H]- 20 0.983 2186317 0.958 Oxoglutaric acid 2-oxopentanedioic acid Oxoglutaric acid HMDB0000208 HMDB C5H6O5 KPGXRSRHYNQIFN-UHFFFAOYSA-N OC(=O)CCC(=O)C(O)=O 880 0.916 991 997 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Gamma-keto acids and derivatives 9.27
2-ACETAMIDOPROPIONIC ACID MSI1 Regular 3.942 130.0509 [M-H]- 20 0.299 49685833 0.977 N-Acetyl-DL-alanine 2-acetamidopropionic acid 7345 PubChem C5H9NO3 KTHDTJVBEPMMGL-UHFFFAOYSA-N CC(C(=O)O)NC(=O)C 636 0.977 987 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 7.38
DEOXYCHOLIC ACID MSI1 Regular 1.294 391.2853 [M-H]- 80 3.62 17069898 0.964 Deoxycholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid Deoxycholic acid HMDB0000626 HMDB C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O 799 0.828 869 934 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 1.93
APIGENIN MSI1 Regular 1.244 269.0454 [M-H]- 80 1.143 33888066 0.961 Apigenin 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one Apigenin HMDB0002124 HMDB C15H10O5 KZNIFHPLKGYRTM-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 716 0.812 956 961 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavones Flavones 1.78
LEUCINIC ACID MSI1 Regular 1.536 131.071 [M-H]- 20 1.608 235880 0.608 Leucinic acid 2-hydroxy-4-methylpentanoic acid Leucinic acid HMDB0000665 HMDB C6H12O3 LVRFTAZAXQPQHI-UHFFFAOYSA-N CC(C)CC(O)C(O)=O 309 0.714 891 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 2.55
TRAUMATIC ACID MSI1 Regular 1.268 227.1284 [M-H]- 20 0.955 6247995 0.909 Traumatic acid (2E)-dodec-2-enedioic acid Traumatic acid HMDB0000933 HMDB C12H20O4 MAZWDMBCPDUFDJ-VQHVLOKHSA-N OC(=O)CCCCCCCCC=CC(O)=O 761 0.852 964 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.72
DEOXYURIDINE MSI1 Regular 2.739 227.0667 [M-H]- 20 1.254 46906955 0.97 Deoxyuridine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione Deoxyuridine HMDB0000012 HMDB C9H12N2O5 MXHRCPNRJAMMIM-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O 903 0.944 960 970 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 3.52
2-HYDROXY-3-METHYLBUTANOIC ACID MSI1 Regular 1.465 117.0555 [M-H]- 20 0.872 4807226 0.942 2-Hydroxy-3-methylbutyric acid 2-hydroxy-3-methylbutanoic acid HMDB0000407 HMDB C5H10O3 NGEWQZIDQIYUNV-UHFFFAOYSA-N CC(C)C(O)C(O)=O 584 0.862 969 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 3.08
GUANOSINE MSI1 Regular 8.158 282.0843 [M-H]- 40 1.843 4593344 0.973 Guanosine 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one Guanosine HMDB0000133 HMDB C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 850 0.752 893 903 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 6.95
ARGININE MSI1 InSource 13.717 173.1041 [M-H]- 20 1.127 981757 0.669 arginine arginine CHEBI:29016 ChEBI C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N NC(CCCNC(N)=N)C(O)=O 368 0.694 932 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Arginine and derivatives 12.93
N-ACETYLGLYCINE MSI1 Regular 7.899 116.0351 [M-H]- 20 0.633 7409835 0.976 Acetylglycine 2-acetamidoacetic acid N-acetylglycine HMDB0000532 HMDB C4H7NO3 OKJIRPAQVSHGFK-UHFFFAOYSA-N CC(=O)NCC(O)=O 731 0.963 986 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 8.89
N-ACETYLASPARTIC ACID MSI1 Regular 9.008 174.0406 [M-H]- 20 2.069 21811775 0.968 N-Acetyl-L-aspartic acid (2S)-2-acetamidobutanedioic acid N-Acetylaspartic acid HMDB0000812 HMDB C6H9NO5 OTCCIMWXFLJLIA-BYPYZUCNSA-N CC(=O)N[C@@H](CC(O)=O)C(O)=O 972 0.953 980 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 11.57
CIS-4-HYDROXYPROLINE MSI1 Regular 10.317 130.0511 [M-H]- 40 1.901 117342 0.931 cis-4-Hydroxyproline (2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid cis-4-hydroxyproline HMDB0240251 HMDB C5H9NO3 PMMYEEVYMWASQN-IMJSIDKUSA-N O[C@@H]1CN[C@@H](C1)C(O)=O 204 0.708 603 863 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 9.55
(2,5-DIOXOIMIDAZOLIDIN-4-YL)UREA MSI1 Regular 5.173 157.0364 [M-H]- 20 1.28 773067 0.946 Allantoin (2,5-dioxoimidazolidin-4-yl)urea HMDB0000462 HMDB C4H6N4O3 POJWUDADGALRAB-UHFFFAOYSA-N NC(=O)NC1NC(=O)NC1=O 519 0.932 926 971 MONA Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazoles 5.73
IMIDAZOLEACETIC ACID MSI1 Regular 9.484 125.0356 [M-H]- 20 0.299 266666 0.937 Imidazoleacetic acid 2-(1H-imidazol-5-yl)acetic acid Imidazoleacetic acid HMDB0002024 HMDB C5H6N2O2 PRJKNHOMHKJCEJ-UHFFFAOYSA-N OC(=O)CC1=CN=CN1 692 0.763 993 998 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 8.04
PSEUDOURIDINE MSI1 Regular 7.293 243.0616 [M-H]- 20 0.971 7847897 0.971 Pseudouridine 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione Pseudouridine HMDB0000767 HMDB C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 911 0.943 974 983 MONA Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues NA Nucleoside and nucleotide analogues 6.68
OROTIC ACID MSI1 Regular 8.471 155.0099 [M-H]- 20 0 18979175 0.965 Orotic acid 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid Orotic acid HMDB0000226 HMDB C5H4N2O4 PXQPEWDEAKTCGB-UHFFFAOYSA-N OC(=O)C1=CC(=O)NC(=O)N1 635 0.69 990 997 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidinecarboxylic acids 7.52
2-FORMAMIDO-4-(METHYLTHIO)BUTYRIC ACID MSI1 Regular 3.313 176.0385 [M-H]- 20 1.436 10003845 0.989 N-Formyl-DL-methionine 2-formamido-4-(methylthio)butyric acid 911 PubChem C6H11NO3S PYUSHNKNPOHWEZ-UHFFFAOYSA-N CSCCC(C(=O)O)NC=O 971 0.885 980 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 6.32
TRYPTOPHAN MSI1 InSource 7.885 202.9028 [M-H]- 20 2.364 305330 0.649 L-Tryptophan (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid Tryptophan HMDB0000929 HMDB C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O 441 0.723 695 973 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 7.95
3-(3-HYDROXYPHENYL)PROPANOIC ACID MSI1 Regular 1.275 165.0556 [M-H]- 20 0.941 22136020 0.951 3-(3-Hydroxyphenyl)propanoic acid 3-(3-hydroxyphenyl)propanoic acid 3-(3-Hydroxyphenyl)propanoic acid HMDB0000375 HMDB C9H10O3 QVWAEZJXDYOKEH-UHFFFAOYSA-N OC(=O)CCC1=CC=CC(O)=C1 817 0.969 991 996 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.89
GLYCOCHOLIC ACID MSI1 Regular 6.798 464.3018 [M-H]- 80 0.517 413395271 0.973 Glycocholic Acid N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-glycine Glycocholic Acid LMST05030001 LipidMaps C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N [C@]12([C@](C[C@@H]([C@]3([C@]1(CC[C@@]3([C@](CCC(=O)NCC(=O)O)([H])C)[H])[H])C)O)([C@@]4([C@](C[C@H]2O)(C[C@@H](CC4)O)[H])C)[H])[H] 328 0.713 905 921 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 4.21
CITRULLINE MSI1 Regular 12.51 174.0884 [M-H]- 20 0 11843521 0.974 Citrulline (2S)-2-amino-5-(carbamoylamino)pentanoic acid Citrulline HMDB0000904 HMDB C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N N[C@@H](CCCNC(N)=O)C(O)=O 596 0.689 989 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.36
URSODEOXYCHOLIC ACID MSI1 Regular 1.296 783.5793 [2M-H]- 20 0.064 459011481 0.978 Ursodeoxycholic acid (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid Ursodeoxycholic acid HMDB0000946 HMDB C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O 717 0.945 998 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 1.91
SILIBININ MSI1 InSource 1.262 317.0662 [M-H]- 40 3.778 1633005 0.861 Silibinin A (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one Silibinin DB09298 DrugBank C25H22O10 SEBFKMXJBCUCAI-HKTJVKLFSA-N [H][C@@]1(OC2=C(O[C@@H]1CO)C=CC(=C2)[C@@]1([H])OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O)C1=CC(OC)=C(O)C=C1 733 0.794 814 881 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Flavonolignans NA Flavonolignans 2.22
ISOLITHOCHOLIC ACID MSI1 InSource 1.114 421.2941 [M+CH3COO]- 20 0.568 4766226 0.874 Isolithocholic acid (4R)-4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid Isolithocholic acid HMDB0000717 HMDB C24H40O3 SMEROWZSTRWXGI-WFVDQZAMSA-N [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C 348 0.7 984 995 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 1.43
GLY-VAL MSI1 Regular 10.156 173.093 [M-H]- 20 2.024 677852 0.715 Gly Val Gly-Val METLIN:23847 METLIN C7H14N2O3 STKYPAFSDFAEPH-UHFFFAOYSA-N C(N)C(=O)NC(C(=O)O)C(C)C 550 0.836 845 923 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.75
3-METHYL-HEXANEDIOIC ACID MSI1 Regular 1.714 159.0662 [M-H]- 20 1.663 2125507 0.658 3-methyl-adipic acid 3-methyl-hexanedioic acid LMFA01170095 LipidMaps C7H12O4 SYEOWUNSTUDKGM-UHFFFAOYSA-N C(CC(CCC(O)=O)C)(O)=O 484 0.745 678 874 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.43
SUBERIC ACID MSI1 Regular 1.606 173.0817 [M-H]- 20 1.272 1984160 0.91 Suberic acid octanedioic acid Suberic acid HMDB0000893 HMDB C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N OC(=O)CCCCCCC(O)=O 786 0.879 929 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.19
GENISTEIN MSI1 Regular 1.144 269.0452 [M-H]- 80 2.974 33217287 0.957 Genistein 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one Genistein HMDB0003217 HMDB C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 892 0.94 927 944 MONA Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 1.83
DIHYDROOROTIC ACID MSI1 Regular 9.16 157.0251 [M-H]- 20 1.179 845837 0.966 L-Dihydroorotic acid (4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid Dihydroorotic acid HMDB0003349 HMDB C5H6N2O4 UFIVEPVSAGBUSI-REOHCLBHSA-N OC(=O)[C@@H]1CC(=O)NC(=O)N1 981 0.963 989 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 8.14
CYTIDINE MSI1 Regular 7.225 242.0785 [M-H]- 20 1.255 776852 0.964 Cytidine 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one Cytidine HMDB0000089 HMDB C9H13N3O5 UHDGCWIWMRVCDJ-XVFCMESISA-N NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 900 0.884 964 979 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 5.96
ETHYLMALONIC ACID MSI1 Regular 2.095 131.0347 [M-H]- 20 0.092 5787569 0.972 Ethylmalonic acid 2-ethylpropanedioic acid Ethylmalonic acid HMDB0000622 HMDB C5H8O4 UKFXDFUAPNAMPJ-UHFFFAOYSA-N CCC(C(O)=O)C(O)=O 655 0.865 990 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Branched fatty acids 3.16
PHENYLACETYLGLYCINE MSI1 InSource 2.445 478.1732 [2M-H]- 20 0.644 5889752 0.991 Phenylacetylglycine 2-(2-phenylacetamido)acetic acid Phenylacetylglycine HMDB0000821 HMDB C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N OC(=O)CNC(=O)CC1=CC=CC=C1 508 0.672 903 949 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 5.29
4-ACETAMIDOBUTANOIC ACID MSI1 Regular 1.917 144.0664 [M-H]- 20 1.762 45598043 0.979 4-Acetamidobutanoic acid 4-acetamidobutanoic acid 4-Acetamidobutanoic acid HMDB0003681 HMDB C6H11NO3 UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(=O)NCCCC(O)=O 288 0.825 712 976 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 4.04
2-HYDROXY-3-PHENYLPROPANOIC ACID MSI1 Regular 1.956 165.0555 [M-H]- 20 1.267 86843460 0.953 Phenyllactic acid 2-hydroxy-3-phenylpropanoic acid HMDB0000779 HMDB C9H10O3 VOXXWSYKYCBWHO-UHFFFAOYSA-N OC(CC1=CC=CC=C1)C(O)=O 959 0.918 981 995 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.41
(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYHEXANE-1,2,3,5,6-PENTOL MSI1 InSource 11.52 389.1299 [2M-H]- 20 1.851 512420 0.618 Lactulitol (2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyhexane-1,2,3,5,6-pentol 7130189 PubChem C12H24O11 VQHSOMBJVWLPSR-QMRWEYQWSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@@H](CO)O)O)O)O)O)O 716 0.684 840 907 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.09
TAUROCHOLIC ACID MSI1 Regular 6.693 514.2841 [M-H]- 80 1.588 6236358 0.977 Taurocholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid Taurocholic acid HMDB0000036 HMDB C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O 856 0.907 938 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 4.44
GLUTAMIC ACID MSI1 Regular 12.611 146.0457 [M-H]- 20 1.122 25420445 0.967 L-Glutamic acid (2S)-2-aminopentanedioic acid Glutamic acid HMDB0000148 HMDB C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O 827 0.957 988 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 13.16
PIMELIC ACID MSI1 Regular 1.757 159.0662 [M-H]- 20 1.869 1549512 0.713 Pimelic acid heptanedioic acid Pimelic acid HMDB0000857 HMDB C7H12O4 WLJVNTCWHIRURA-UHFFFAOYSA-N OC(=O)CCCCCC(O)=O 589 0.821 822 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.41
ADIPIC ACID MSI1 Regular 1.939 145.0504 [M-H]- 20 1.183 18907415 0.96 Adipic acid hexanedioic acid Adipic acid HMDB0000448 HMDB C6H10O4 WNLRTRBMVRJNCN-UHFFFAOYSA-N OC(=O)CCCCC(O)=O 878 0.933 972 989 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.08
GALACTOSE MSI1 Regular 9.021 179.0556 [M-H]- 20 1.508 8468990 0.967 L-Galactose (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol Galactose HMDB0033704 HMDB C6H12O6 WQZGKKKJIJFFOK-SVZMEOIVSA-N OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O 266 0.792 459 605 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 6.8
AMINOSALICYLIC ACID MSI1 InSource 1.322 196.025 [M-H]- 20 0.93 17529485 0.976 Aminosalicylic Acid 4-amino-2-hydroxybenzoic acid Aminosalicylic Acid HMDB0014378 HMDB C7H7NO3 WUBBRNOQWQTFEX-UHFFFAOYSA-N NC1=CC(O)=C(C=C1)C(O)=O 235 0.879 711 999 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminosalicylic acids 3.13
N-ACETYLLEUCINE MSI1 Regular 1.918 172.0977 [M-H]- 20 0.696 5875779 0.989 N-Acetylleucine (2S)-2-acetamido-4-methylpentanoic acid N-Acetylleucine HMDB0011756 HMDB C8H15NO3 WXNXCEHXYPACJF-ZETCQYMHSA-N CC(C)C[C@H](NC(C)=O)C(O)=O 577 0.921 974 993 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 4.38
METHYLSUCCINIC ACID MSI1 Regular 2.552 131.0348 [M-H]- 20 1.048 11638539 0.893 Methylsuccinic acid 2-methylbutanedioic acid Methylsuccinic acid HMDB0001844 HMDB C5H8O4 WXUAQHNMJWJLTG-UHFFFAOYSA-N CC(CC(O)=O)C(O)=O 649 0.867 965 994 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 3.84
METHYLGLUTARIC ACID MSI1 Regular 1.791 145.0502 [M-H]- 20 1.317 1326791 0.449 Methylglutaric acid 3-methylpentanedioic acid Methylglutaric acid HMDB0000752 HMDB C6H10O4 XJMMNTGIMDZPMU-UHFFFAOYSA-N CC(CC(O)=O)CC(O)=O 656 0.761 783 813 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 3.27
PHTHALIC ACID MSI1 Regular 1.818 165.0192 [M-H]- 20 0.398 7661662 0.934 Phthalic acid benzene-1,2-dicarboxylic acid Phthalic acid HMDB0002107 HMDB C8H6O4 XNGIFLGASWRNHJ-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1C(O)=O 592 0.883 976 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 2.56
TAURINE MSI1 Regular 9.175 124.0074 [M-H]- 40 0 7465308 0.961 Taurine 2-aminoethane-1-sulfonic acid Taurine HMDB0000251 HMDB C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(O)(=O)=O 544 0.661 965 987 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 8.55
FAMOTIDINE MSI1 Regular 5.827 336.0374 [M-H]- 20 1.528 34923718 0.973 Famotidine 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide Famotidine HMDB0001919 HMDB C8H15N7O2S3 XUFQPHANEAPEMJ-UHFFFAOYSA-N NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1 683 0.796 832 882 MONA Organic compounds Organoheterocyclic compounds Azoles Thiazoles 2,4-disubstituted thiazoles 7.75
2-ACETAMIDO-4-(METHYLSULFANYL)BUTANOIC ACID MSI1 Regular 2.726 190.0541 [M-H]- 20 1.504 18874139 0.975 N-Acetyl-L-methionine 2-acetamido-4-(methylsulfanyl)butanoic acid HMDB0011745 HMDB C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N CSCCC(NC(C)=O)C(O)=O 977 0.987 989 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 5.46
CYSTEIC ACID MSI1 Regular 12.912 167.997 [M-H]- 20 2.074 93002 0.742 L-Cysteic acid (2R)-2-amino-3-sulfo-propionic acid Cysteic acid 72886 PubChem C3H7NO5S XVOYSCVBGLVSOL-REOHCLBHSA-N C([C@@H](C(=O)O)N)S(=O)(=O)O 775 0.817 908 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.49
(3E)-HEX-3-ENEDIOIC ACID MSI1 Regular 2.907 143.035 [M-H]- 20 0.921 2457256 0.944 3-Hexenedioic acid (3E)-hex-3-enedioic acid HMDB0000393 HMDB C6H8O4 YHGNXQAFNHCBTK-OWOJBTEDSA-N OC(=O)CC=CCC(O)=O 544 0.832 917 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.38
THEOPHYLLINE MSI1 Regular 1.361 179.0574 [M-H]- 80 2.108 9642896 0.962 Theophylline 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Theophylline T3D4780 T3DB C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N CN1C2=C(N=CN2)C(=O)N(C)C1=O 974 0.886 981 989 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.67
LUMICHROME MSI1 Regular 1.554 241.0725 [M-H]- 20 0.393 3721777 0.877 LUMICHROME Lumichrome 5326566 PubChem C12H10N4O2 ZJTJUVIJVLLGSP-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 610 0.991 999 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Flavins 2.2
DAIDZEIN MSI1 InSource 1.017 333.0072 [2M-H]- 40 3.177 6641587 0.958 Daidzein 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one Daidzein HMDB0003312 HMDB C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 928 0.845 917 931 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 1.45
ISOVALERYLGLYCINE MSI1 Regular 2.352 158.0821 [M-H]- 20 0.895 8123334 0.989 Isovalerylglycine 2-(3-methylbutanamido)acetic acid Isovalerylglycine HMDB0000678 HMDB C7H13NO3 ZRQXMKMBBMNNQC-UHFFFAOYSA-N CC(C)CC(=O)NCC(O)=O 733 0.913 970 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 4.89
PROPYL 3,4,5-TRIHYDROXYBENZOATE MSI1 InSource 1.06 153.0194 [M-H-C3H6]- 40 2.295 2392685 0.949 Propyl gallate propyl 3,4,5-trihydroxybenzoate HMDB0033835 HMDB C10H12O5 ZTHYODDOHIVTJV-UHFFFAOYSA-N CCCOC(=O)C1=CC(O)=C(O)C(O)=C1 907 0.804 923 950 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Galloyl esters 2.22
3-HYDROXY-5-KETO-3-METHYL-5-[4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZYL]OXY-VALERIC ACID MSI2A Regular 6.301 161.0453 [M-H-C13H16O6]- 20 1.5 4172035 0.958 3-Hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid 3-hydroxy-5-keto-3-methyl-5-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl]oxy-valeric acid 45360201 PubChem C19H26O11 ABVDJKDAAWCYKH-PNJCVKMMSA-N CC(CC(=O)O)(CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 832 0.972 996 997 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 7.09
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONE MSI2A Regular 4.988 281.0889 [M-H]- 40 1.861 1194372 0.907 9-[5-(hydroxymethyl)-4-methoxy-3-oxidanyl-oxolan-2-yl]-3H-purin-6-one 9-[3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3H-purin-6-one 75368814 PubChem C11H14N4O5 ABXDBVMGRKZFRC-UHFFFAOYSA-N COC1C(OC(C1O)N2C=NC3=C2NC=NC3=O)CO 848 0.785 905 930 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides 4.93
N-(2-HYDROXYPHENYL)ACETAMIDE MSI2A InSource 1.803 194.0459 [M-H]- 40 0.951 3975239 0.942 2'-Hydroxyacetanilide N-(2-hydroxyphenyl)acetamide HMDB0061919 HMDB C8H9NO2 ADVGKWPZRIDURE-UHFFFAOYSA-N CC(=O)NC1=CC=CC=C1O 870 0.826 975 994 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 1.73
2-HYDOXYBUTYRIC ACID MSI2A Regular 2.47 103.0398 [M-H]- 20 0.912 1061737 0.988 2-Hydroxybutyric acid 2-hydroxybutanoic acid 2-hydoxybutyric acid HMDB0000008 HMDB C4H8O3 AFENDNXGAFYKQO-UHFFFAOYSA-N CCC(O)C(O)=O 753 0.917 999 999 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives Alpha hydroxy acids and derivatives 3.3
(10)-GINGEROL MSI2A InSource 1.002 341.139 [M-H-C10H20O]- 40 2.602 2663777 0.793 (10)-Gingerol CHEBI:81134 ChEBI C21H34O4 AIULWNKTYPZYAN-SFHVURJKSA-N CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 711 0.696 821 899 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Gingerols 1.16
4-(3,4-DICARBOXYPHENOXY)PHTHALIC ACID MSI2A InSource 4.597 551.1774 [M-H-C2O4]- 40 0.632 2686797 0.964 1,2-Benzenedicarboxylic acid, 4,4'-oxybis- 4-(3,4-dicarboxyphenoxy)phthalic acid 82136 PubChem C16H10O9 AIVVXPSKEVWKMY-UHFFFAOYSA-N C1=CC(=C(C=C1OC2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O 604 0.678 884 916 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 4.85
ZEARALANONE MSI2A InSource 1.745 317.1392 [M-H-CO2]- 40 3.619 975163 0.77 Zearalanone CHEBI:35051 ChEBI C18H24O5 APJDQUGPCJRQRJ-LBPRGKRZSA-N C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1 602 0.659 715 816 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Zearalenones Zearalenones 1.27
1-HEXADECANOYL-2-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.659 790.5591 [M+HCOO]- 20 1.207 2182056 0.975 PC(16:0/17:1(9Z)) 1-hexadecanoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine LMGP01010571 LipidMaps C41H80NO8P ASFWPRURQHKRSL-DJEJVYNPSA-N [C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 484 0.694 771 853 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
5,7-DIHYDROXY-2-[4-HYDROXY-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-PHENYL]-3-METHOXY-CHROMONE MSI2A Regular 4.117 447.0933 [M-H]- 40 3.35 19967280 0.883 5,7-Dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-phenyl]-3-methoxy-chromone 38360299 PubChem C21H20O11 ASKKBGQVSVTIAW-HVQFUZGHSA-N COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O 908 0.845 923 967 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 4.88
L-TYROSYL-L-LEUCINE MSI2A Regular 7.296 293.1505 [M-H]- 40 2.568 555207 0.964 Tyr-Leu L-tyrosyl-L-leucine CHEBI:75003 ChEBI C15H22N2O4 AUEJLPRZGVVDNU-STQMWFEESA-N CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O 692 0.716 848 963 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.97
(2S,3S,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-3,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-{[(2R,3S,4R,5R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXAN-4-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL MSI2A InSource 11.332 455.1019 [M+C2F3O2]- 20 0.851 3140942 0.93 3-Fucosyllactose (2S,3S,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol HMDB0002094 HMDB C18H32O15 AUNPEJDACLEKSC-ZAYDSPBTSA-N C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O 406 0.686 788 839 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 11.86
TAURODEOXYCHOLIC ACID MSI2A Regular 4.888 498.2889 [M-H]- 80 1.518 18139574 0.98 Taurodeoxycholic acid 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid Taurodeoxycholic acid HMDB0000896 HMDB C26H45NO6S AWDRATDZQPNJFN-VAYUFCLWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O 931 0.954 964 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives 4
(2-{[(2R)-3-[(9Z)-HEXADEC-9-EN-1-YLOXY]-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.35 786.5634 [M+HCOO]- 20 0.835 1259367 0.951 PC(o-16:1(9Z)/18:2(9Z,12Z)) (2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0013413 HMDB C42H80NO7P AXCLECQLCBWNLZ-KZZBVOOISA-N CCCCCCC=C/CCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 611 0.819 855 872 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 3.77
(2S,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2S,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL MSI2A Regular 12.743 387.1138 [M+HCO2]- 20 2.041 60436279 0.961 Manalpha1-6Man (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal 92024320 PubChem C12H22O11 AYRXSINWFIIFAE-JGLDSSSWSA-N C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O)O)O)O 925 0.883 949 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.3
L-LEUCYL-L-ISOLEUCINE MSI2A InSource 6.494 405.224 [M-H]- 40 1.594 29886085 0.976 Leu-Ile L-leucyl-L-isoleucine CHEBI:74540 ChEBI C12H24N2O3 AZLASBBHHSLQDB-GUBZILKMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=O 784 0.758 917 951 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.78
3,6-DIBENZYL-1,4-DIOXANE-2,5-QUINONE MSI2A InSource 1.712 165.0557 [M+OH]- 40 1.227 36006043 0.965 3,6-Dibenzyl-1,4-dioxane-2,5-dione 3,6-dibenzyl-1,4-dioxane-2,5-quinone 58962143 PubChem C18H16O4 BBUKBZVEKNMWNP-UHFFFAOYSA-N C1=CC=C(C=C1)CC2C(=O)OC(C(=O)O2)CC3=CC=CC=C3 823 0.799 932 942 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dioxanes 1,4-dioxanes 1,4-dioxanes 1.47
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 6.083 438.2624 [M-H]- 40 0.582 19453835 0.973 LysoPE(18:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid HMDB0011130 HMDB C23H48NO7P BBYWOYAFBUOUFP-JOCHJYFZSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN 665 0.68 954 991 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.23
3-[(2S,3R,4R,5R,6S)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMONE MSI2A Regular 6.348 593.1515 [M-H]- 40 2.065 1674924 0.907 Kaempferol-3-O-glucosyl(1-2)rhamnoside 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone 5489470 PubChem C27H30O15 BCNBWICEIXAVQF-DLVIKRKZSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 845 0.826 954 965 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 7.12
3-METHYL-6-(METHYLAMINO)-5-NITROSO-URACIL MSI2A Regular 2.47 165.0418 [M-H-H2O]- 40 0.365 1817279 0.943 2,4(1h,3h)-Pyrimidinedione, 3-methyl-6-(methylamino)-5-nitroso- 3-methyl-6-(methylamino)-5-nitroso-uracil 255443 PubChem C6H8N4O3 BDGPUPPAEXFPRL-UHFFFAOYSA-N CNC1=C(C(=O)N(C(=O)N1)C)N=O 700 0.654 905 905 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 3.22
THR GLU MSI2A Regular 13.024 247.0931 [M-H]- 20 3.166 285005 0.693 Thr Glu METLIN:23995 METLIN C9H16N2O6 BECPPKYKPSRKCP-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)O)CCC(=O)O)C(O)C 712 0.673 772 958 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.7
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,5-DIHYDROXY-4-[(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 4.891 397.1129 [M-H-C9H6O3]- 20 0.692 13444756 0.946 (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acryloyl]oxy-cyclohexanecarboxylic acid 11962122 PubChem C27H28O13 BEDSGEULUAVXQH-YGCGHWCOSA-N COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O 562 0.814 639 643 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 5.29
TRIACANTHINE MSI2A InSource 2.063 119.0361 [M-H-C5H8]- 80 1.806 199915 0.994 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine Triacanthine DB08074 DrugBank C10H13N5 BEPGTHDUUROBHM-UHFFFAOYSA-N CC(C)=CCN1C=NC(N)=C2N=CN=C12 244 0.679 802 858 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 2.13
5Z,8Z,11Z,14Z-EICOSATETRAENEDIOIC ACID MSI2A InSource 1.663 241.1082 [M-H]- 40 2.851 551246 0.917 5Z,8Z,11Z,14Z-Eicosatetraenedioic acid LMFA01170034 LipidMaps C20H30O4 BGOJKUCHTMYINI-DTLRTWKJSA-N C(O)(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC(O)=O 684 0.739 755 879 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.52
4-(3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACID MSI2A Regular 2.224 407.2801 [M-H]- 80 3.823 166353252 0.965 Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- 4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid 303 PubChem C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 953 0.921 958 988 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 2.41
2-ISOPROPYLMALIC ACID MSI2A Regular 6.013 175.061 [M-H]- 20 1.681 1520496 0.971 2-Isopropylmalic acid (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid 2-isopropylmalic acid HMDB0000402 HMDB C7H12O5 BITYXLXUCSKTJS-ZETCQYMHSA-N CC(C)[C@@](O)(CC(O)=O)C(O)=O 964 0.941 973 996 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 6.39
L-THREONYLGLYCINE MSI2A Regular 12.423 175.0726 [M-H]- 20 2.344 741797 0.807 Thr-Gly L-threonylglycine CHEBI:74859 ChEBI C6H12N2O4 BIYXEUAFGLTAEM-WUJLRWPWSA-N C[C@@H](O)[C@H](N)C(=O)NCC(O)=O 599 0.655 749 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.71
2-HYDROXYBUTANEDIOIC ACID MSI2A Regular 9.014 133.014 [M-H]- 20 1.324 253157206 0.922 Malic acid 2-hydroxybutanedioic acid HMDB0000744 HMDB C4H6O5 BJEPYKJPYRNKOW-UHFFFAOYSA-N OC(CC(O)=O)C(O)=O 972 0.942 988 998 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Beta hydroxy acids and derivatives 8.99
KETOLEUCINE MSI2A Regular 2.041 129.0554 [M-H]- 20 0.616 11814277 0.962 Ketoleucine 4-methyl-2-oxopentanoic acid Ketoleucine HMDB0000695 HMDB C6H10O3 BKAJNAXTPSGJCU-UHFFFAOYSA-N CC(C)CC(=O)C(O)=O 503 0.934 685 957 MONA Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 2.34
THR VAL LEU MSI2A Regular 8.548 330.2026 [M-H]- 20 1.015 2291625 0.972 Thr Val Leu METLIN:22358 METLIN C15H29N3O5 BKVICMPZWRNWOC-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)C)C(O)C 700 0.675 930 937 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 8.25
4-(4-PROPAN-2-YL-1-PIPERAZINYL)PHENOL MSI2A InSource 3.45 206.0452 [M-H]- 40 2.01 168659151 0.969 4-(4-propan-2-yl-1-piperazinyl)phenol CHEBI:116817 ChEBI C13H20N2O BMBPGRMBBHKAEP-UHFFFAOYSA-N CC(C)N1CCN(CC1)C2=CC=C(C=C2)O 594 0.657 796 905 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.13
(1S,3R,4R,5R)-1,3,4-TRIHYDROXY-5-[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYLOXY]CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 5.464 337.0923 [M-H]- 20 0.52 22003795 0.784 trans-5-O-(4-coumaroyl)-D-quinic acid (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid CHEBI:15937 ChEBI C16H18O8 BMRSEYFENKXDIS-OTCYKTEZSA-N O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]1O)C(O)=O 535 0.816 950 986 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 6.37
5-HYDROXYPSEUDOBAPTIGENIN MSI2A InSource 1.178 349.0021 [M-H]- 40 3.471 2150861 0.915 5-Hydroxypseudobaptigenin LMPK12050252 LipidMaps C16H10O6 BNFXYMBRFDJYCH-UHFFFAOYSA-N C=1(C=C(C2=C(C1)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)O)O 600 0.664 703 745 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 1.39
3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID MSI2A Regular 1.586 195.0657 [M-H]- 20 1.737 5048025 0.96 Hydroferulic acid 3-(4-hydroxy-3-methoxyphenyl)propanoic acid HMDB0062121 HMDB C10H12O4 BOLQJTPHPSDZHR-UHFFFAOYSA-N COC1=C(O)C=CC(CCC(O)=O)=C1 883 0.83 934 963 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.96
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE MSI2A Regular 1.036 144.0452 [M-H-C2H3NO]- 80 2.031 279202 0.981 3-[(E)-2-Nitro-1-propenyl]-1H-indole 3-[(E)-2-nitroprop-1-enyl]-1H-indole 5291187 PubChem C11H10N2O2 BPAQTDYDNBMYAM-SOFGYWHQSA-N C/C(=CC1=CNC2=CC=CC=C21)/[N+](=O)[O-] 778 0.833 861 914 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 1.49
3-BROMO-2-CHLORO-6-FLUORO-BENZOIC ACID MSI2A InSource 2.538 646.6999 [M-H-CO2+2i]- 40 1.1 3816370 0.971 3-Bromo-2-chloro-6-fluorobenzoic acid 3-bromo-2-chloro-6-fluoro-benzoic acid 71239244 PubChem C7H3BrClFO2 BPKBUPFQEALBFX-UHFFFAOYSA-N C1=CC(=C(C(=C1F)C(=O)O)Cl)Br 698 0.759 900 966 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Halobenzoic acids and derivatives 1.92
L-THREONYL-L-LEUCINE MSI2A Regular 9.007 231.1347 [M-H]- 20 1.223 19937542 0.928 Thr-Leu L-threonyl-L-leucine CHEBI:74860 ChEBI C10H20N2O4 BQBCIBCLXBKYHW-CSMHCCOUSA-N CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O 915 0.783 988 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.43
(2R,3S,4R,5R)-3,4,5,6-TETRAHYDROXY-2-[[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-2-OXANYL]OXY]HEXANAL MSI2A InSource 12.695 259.0127 [M-H-H2O]- 80 1.612 1281145 0.95 AC1L3CM8 (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]hexanal 86933 PubChem C12H22O10 BQEBASLZIGFWEU-YMKBBEOCSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O 498 0.657 642 669 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 11.83
9-GLYCERYLOXY-9-KETO-PELARGONIC ACID MSI2A InSource 3.096 301.1654 [M-H-C4H8O5]- 40 1.976 24665977 0.963 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid 9-glyceryloxy-9-keto-pelargonic acid 45783154 PubChem C12H22O6 BQRISQXLSXCXSC-UHFFFAOYSA-N C(CCCC(=O)O)CCCC(=O)OCC(CO)O 663 0.692 801 909 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.09
L-LEUCYL-L-TRYPTOPHAN MSI2A Regular 6.439 316.1664 [M-H]- 40 2.576 277603 0.95 Leu-Trp L-leucyl-L-tryptophan CHEBI:73590 ChEBI C17H23N3O3 BQVUABVGYYSDCJ-ZFWWWQNUSA-N CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 598 0.681 789 895 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.67
4-(DIFLUOROMETHOXY)BENZOIC ACID MSI2A InSource 2.216 150.0562 [M-H-CO2]- 40 0.853 2010408 0.995 4-(Difluoromethoxy)benzoic acid 4-(difluoromethoxy)benzoic acid 737360 PubChem C8H6F2O3 BSNNYLYELGBSBA-UHFFFAOYSA-N C1=CC(=CC=C1C(=O)O)OC(F)F 582 0.761 968 978 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 1.74
L-ALPHA-ASPARTYL-L-ISOLEUCINE MSI2A Regular 11.285 245.1136 [M-H]- 20 1.973 1326753 0.9 alpha-Asp-Ile L-alpha-aspartyl-L-isoleucine CHEBI:68599 ChEBI C10H18N2O5 BSWHERGFUNMWGS-HAFWLYHUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O 923 0.839 953 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.18
2,2-DIMETHYLGLUTARIC ACID MSI2A Regular 1.707 159.0662 [M-H]- 20 0.847 22689742 0.969 2,2-Dimethylglutaric acid 2,2-dimethylpentanedioic acid 2,2-dimethylglutaric acid HMDB0061676 HMDB C7H12O4 BTUDGPVTCYNYLK-UHFFFAOYSA-N CC(C)(CCC(O)=O)C(O)=O 797 0.992 989 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 2.62
L-ALANYL-L-THREONINE MSI2A Regular 12.195 189.0877 [M-H]- 20 1.945 427511 0.647 Ala-Thr L-alanyl-L-threonine CHEBI:73762 ChEBI C7H14N2O4 BUQICHWNXBIBOG-LMVFSUKVSA-N C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(O)=O 788 0.766 920 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.67
15,17-DIHYDROXY-9-METHYL-4,10-DIOXATRICYCLO[11.4.0.03,5]HEPTADECA-1(13),14,16-TRIENE-2,11-QUINONE MSI2A InSource 0.83 242.9967 [M-H]- 40 2.247 5556317 0.96 15,17-Dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione 15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-quinone 14314904 PubChem C16H18O6 BVDHPBILFRQGEC-UHFFFAOYSA-N CC1CCCC2C(O2)C(=O)C3=C(CC(=O)O1)C=C(C=C3O)O 699 0.712 824 829 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.45
6-METHOXY-7H-PURIN-2-AMINE MSI2A InSource 4.797 164.0578 [M-H-CH3]- 40 1.014 552538 0.974 6-O-methylguanine 6-methoxy-7H-purin-2-amine CHEBI:20689 ChEBI C6H7N5O BXJHWYVXLGLDMZ-UHFFFAOYSA-N COc1nc(N)nc2nc[nH]c12 312 0.727 961 971 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 4.15
(2S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-METHYL-VALERIC ACID MSI2A InSource 1.05 392.3178 [M-H]- 40 0.28 4610122 0.994 Fmoc-L-leucine (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-valeric acid 1549133 PubChem C21H23NO4 CBPJQFCAFFNICX-IBGZPJMESA-N CC(C)C[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 353 0.723 732 733 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.72
2-[2-[1-[2-[4-[4,5-DIHYDROXY-6-METHYL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-1,2,4A,5-TETRAMETHYL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]ETHYL]-1-METHYL-ALLYLOXY]-5-HYDROXY-6-METHYL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-4-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 4.755 789.4286 [M-H-C6H10O4]- 20 0.647 17061042 0.995 2-[2-[5-[4-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol 2-[2-[1-[2-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1-methyl-allyloxy]-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 45783187 PubChem C50H84O22 CEERFMUHIRRAPN-UHFFFAOYSA-N CC1CC(C2(C(C1(C)CCC(C)(C=C)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)C)O)O)O)CCC=C2C)C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)C)O)O)O 651 0.68 902 922 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 4.28
(3S,4S,6AR,6BS,8R,8AR,12AS,14BR)-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID MSI2A InSource 3.662 195.041 [M-H]- 20 1.946 47256895 0.873 (3S,4S,6Ar,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 56776384 PubChem C35H54O10 CFAJIMXUZRPYDP-GHCUZIKHSA-N C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O 654 0.675 813 939 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 4.27
L-TYROSYL-L-PHENYLALANINE MSI2A InSource 7.267 327.1347 [2M-H]- 40 2.776 270144 0.854 Tyr-Phe L-tyrosyl-L-phenylalanine CHEBI:75005 ChEBI C18H20N2O4 CGWAPUBOXJWXMS-HOTGVXAUSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 657 0.699 795 965 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.46
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-2-PHENETHOXY-TETRAHYDROPYRAN-3-YL]OXYTETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 4.785 461.1663 [M+CHO2]- 20 2.52 11112578 0.971 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-2-phenethoxy-tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol 24121293 PubChem C19H28O10 CGZNTHDUAFIKOH-BMVMOQKNSA-N C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=CC=C3)CO)O)O)O)O)O 942 0.892 952 961 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.64
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A Regular 7.226 519.0785 [M-H]- 40 3.713 1043144 0.885 (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-hydroxy-4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(9-hydroxy-8-keto-7-methoxy-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]tetrahydropyran-2-carboxylic acid 10896620 PubChem C23H20O14 CHIQYVBCRPLTQS-QJAHINBCSA-N COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O 884 0.868 927 950 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 6.23
2-(2-ETHYLBUTANOYLAMINO)-4,5-DIMETHOXY-BENZOIC ACID MSI2A InSource 1.097 164.0354 [M-H-C2H3O2]- 40 2.654 516920 0.979 2-[(2-Ethylbutanoyl)amino]-4,5-dimethoxybenzoic acid 2-(2-ethylbutanoylamino)-4,5-dimethoxy-benzoic acid 748118 PubChem C15H21NO5 CHPFDGQCKZEMJH-UHFFFAOYSA-N CCC(CC)C(=O)NC1=CC(=C(C=C1C(=O)O)OC)OC 548 0.767 788 871 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 2
(3S,6S)-3-(4-HYDROXYBENZYL)-6-METHYLOL-PIPERAZINE-2,5-QUINONE MSI2A Regular 3.455 249.0876 [M-H]- 20 1.22 7213492 0.95 Cyclo(seryltyrosyl) (3S,6S)-3-(4-hydroxybenzyl)-6-methylol-piperazine-2,5-quinone 3082196 PubChem C12H14N2O4 CHYMARRIVIIBNV-UWVGGRQHSA-N C1=CC(=CC=C1C[C@H]2C(=O)N[C@H](C(=O)N2)CO)O 950 0.918 984 990 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.47
3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 1.723 165.0555 [M-H]- 20 1.512 133440217 0.943 3-(2-Hydroxyphenyl)propanoic acid 3-(2-hydroxyphenyl)propanoic acid 3-(2-Hydroxyphenyl)propanoic acid HMDB0033752 HMDB C9H10O3 CJBDUOMQLFKVQC-UHFFFAOYSA-N OC(=O)CCC1=CC=CC=C1O 713 0.75 853 884 MONA Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.85
1,1-DIKETO-1,2-THIAZOLIDINE-3-CARBOXYLIC ACID MSI2A InSource 6.41 225.0074 [M+OH]- 40 0.403 19824150 0.962 Isothiazolidine-3-carboxylic acid 1,1-dioxide 1,1-diketo-1,2-thiazolidine-3-carboxylic acid 495758 PubChem C4H7NO4S CKMPIUWDWKULKJ-UHFFFAOYSA-N C1CS(=O)(=O)NC1C(=O)O 569 0.69 973 987 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.36
2-[3-[3-HYDROXY-4-(4-HYDROXYPHENYL)-2,5-DIMETHOXY-PHENYL]-5-KETO-2H-FURAN-2-YL]ACETIC ACID MSI2A Regular 2.827 385.0918 [M-H]- 20 1.583 9537933 0.93 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid 2-[3-[3-hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxy-phenyl]-5-keto-2H-furan-2-yl]acetic acid 45782803 PubChem C20H18O8 CLNCCYGZTAZYLJ-UHFFFAOYSA-N COC1=C(C(=C(C(=C1)C2=CC(=O)OC2CC(=O)O)OC)O)C3=CC=C(C=C3)O 778 0.782 862 894 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 2.02
L-ISOLEUCYL-L-GLUTAMINE MSI2A InSource 11.678 345.1777 [M-H]- 40 2.752 415325 0.927 Ile-Gln L-isoleucyl-L-glutamine CHEBI:74065 ChEBI C11H21N3O4 CNPNWGHRMBQHBZ-ZKWXMUAHSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O 537 0.678 786 882 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.69
COPROCHOLIC ACID MSI2A InSource 1.722 495.333 [M-H]- 40 2.489 1597270 0.972 Coprocholic acid (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid Coprocholic acid HMDB0000601 HMDB C27H46O5 CNWPIIOQKZNXBB-VCVMUKOKSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(O)=O 441 0.841 619 890 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 2.4
6-HYDROXY-8-[(1R)-1-HYDROXY-2-{[1-(4-METHOXYPHENYL)-2-METHYLPROPAN-2-YL]AMINO}ETHYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE MSI2A InSource 4.014 236.0563 [M-H-C2H2O]- 40 2.355 16228251 0.971 Olodaterol 6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one DB09080 DrugBank C21H26N2O5 COUYJEVMBVSIHV-SFHVURJKSA-N COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1 684 0.699 801 835 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Benzoxazinones 4.15
L-ALPHA-ASPARTYL-L-VALINE MSI2A Regular 12.112 231.098 [M-H]- 20 2.357 1316078 0.899 Asp-Val L-alpha-aspartyl-L-valine CHEBI:73832 ChEBI C9H16N2O5 CPMKYMGGYUFOHS-FSPLSTOPSA-N CC(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O 751 0.656 823 923 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.61
(2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL MSI2A Regular 12.06 371.1193 [M+HCO2]- 20 1.361 2379259 0.965 UNII-0C4U3505G3 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-hexanal 5460038 PubChem C12H22O10 CPYCUQCIDSHOHI-IFLAJBTPSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O 717 0.652 781 782 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 11.64
4-(CHLOROMETHYL)SPIRO[1,3-DIOXOLANE-2,3'-INDOLINE]-2'-ONE MSI2A InSource 1.855 190.0509 [M-H-HCl]- 40 1.142 9794224 0.975 4-(Chloromethyl)spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one 4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indoline]-2'-one 3135457 PubChem C11H10ClNO3 CQNUSAFUUVZRFL-UHFFFAOYSA-N C1C(OC2(O1)C3=CC=CC=C3NC2=O)CCl 764 0.744 909 915 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 1.9
COATLINE A MSI2A Regular 5.064 435.1304 [M-H]- 20 1.472 2740131 0.889 Coatline A LMPK12120566 LipidMaps C21H24O10 CSATWRZOLKGPRW-UHFFFAOYSA-N C=1(C(=C(C(=CC1)C(C(CC2=CC=C(C=C2)O)O)=O)O)C3C(C(C(C(O3)CO)O)O)O)O 861 0.788 939 944 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 2'-Hydroxy-dihydrochalcones 5.66
14-HYDROXY-17-(5-KETO-2H-FURAN-3-YL)-3-[4-METHOXY-6-METHYL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-13-METHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-10-CARBALDEHYDE MSI2A InSource 3.812 231.0509 [M-H]- 40 2.895 2504274 0.968 14-Hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 14-hydroxy-17-(5-keto-2H-furan-3-yl)-3-[4-methoxy-6-methyl-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 74218732 PubChem C36H54O13 CSVNMGCNZRUZHN-UHFFFAOYSA-N CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O 576 0.707 663 929 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Cardenolides and derivatives 3.7
3,4-DIHYDROXY-BENZOIC ACID METHYL ESTER MSI2A Regular 1.16 167.035 [M-H]- 40 1.353 688357 0.981 methyl 3,4-dihydroxybenzoate methyl 3,4-dihydroxybenzoate 3,4-Dihydroxy-benzoic acid methyl ester CHEBI:132366 ChEBI C8H8O4 CUFLZUDASVUNOE-UHFFFAOYSA-N C(=O)(C1=CC(=C(C=C1)O)O)OC 931 0.833 977 983 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives p-Hydroxybenzoic acid alkyl esters 1.7
6-(2-PROPARGYLOXYPHENYL)HEXANOIC ACID MSI2A InSource 1.298 313.108 [M-H-C3H4O]- 80 2.647 17237046 0.917 PPOH 6-(2-propargyloxyphenyl)hexanoic acid 53741002 PubChem C15H18O3 CUNYTKVXYZYERK-UHFFFAOYSA-N C#CCOC1=CC=CC=C1CCCCCC(=O)O 668 0.698 779 885 NIST17 MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 1.16
12-KETODEOXYCHOLIC ACID MSI2A Regular 1.168 389.2696 [M-H]- 80 3.617 12688399 0.989 12-Ketodeoxycholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid 12-Ketodeoxycholic acid HMDB0000328 HMDB C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O 542 0.652 684 750 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 1.56
1-[4-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXYOXAN-2-YL]OXY-2,6-DIHYDROXYPHENYL]-3-(4-HYDROXYPHENYL)PROPAN-1-ONE MSI2A InSource 6.422 567.1721 [M+Cl]- 40 2.838 425335 0.746 naringin dihydrochalcone 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one 9894584 PubChem C27H34O14 CWBZAESOUBENAP-QVNVHUMTSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O 803 0.753 838 970 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 5.82
(1S,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID MSI2A InSource 7.071 271.0821 [M-H-C9H6O3]- 40 2.54 400375 0.702 (1S,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid (1S,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid 6537496 PubChem C16H18O9 CWVRJTMFETXNAD-VQWGVLBKSA-N C1[C@H]([C@H](C(C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 439 0.662 651 944 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 7.06
4-HYDROXYBENZOIC ACID [(3R,3AS,4S,8AR)-3-HYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER MSI2A InSource 0.966 172.9914 [M-H-C15H24O]- 40 0.685 1806934 0.893 Ferutinine 4-hydroxybenzoic acid [(3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester 354654 PubChem C22H30O4 CYSHNJQMYORNJI-YUVXSKOASA-N CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C 558 0.702 946 947 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 0.97
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6AR,6BS,8AS,12AS,14BR)-8A-[(2S,3R,4S,5R,6R)-5-ACETOXY-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-DIHYDROXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3-HYDROXY-6-METHYL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-4-FORMYL-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3-HYDROXY-5-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 9.19 571.04 [M-2H]2- 40 2.621 233364 0.999 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6Ar,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetoxy-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid 75368737 PubChem C77H120O41 CZERVEZDFDLOPJ-CWKFGCKUSA-N C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CCC6[C@@]5(CC[C@@H]([C@@]6(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)OC(=O)C 559 0.687 757 830 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 8.31
2-(ETHYLTHIO)-6-METHOXY-1H-BENZIMIDAZOLE MSI2A InSource 1.919 394.0524 [M-H-C2H4]- 40 0.361 7060191 0.95 2-(Ethylsulfanyl)-6-methoxy-1h-benzimidazole 2-(ethylthio)-6-methoxy-1H-benzimidazole 126266 PubChem C10H12N2OS CZSQXDMMIUJHSK-UHFFFAOYSA-N CCSC1=NC2=C(N1)C=C(C=C2)OC 555 0.678 979 992 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 1.61
DEHYDROEPIANDROSTERONE SULFATE MSI2A InSource 1.303 455.2471 [2M-H]- 80 0.302 153234397 0.906 Dehydroepiandrosterone sulfate [(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid Dehydroepiandrosterone sulfate HMDB0001032 HMDB C19H28O5S CZWCKYRVOZZJNM-USOAJAOKSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O 594 0.683 982 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 1.6
ISOBUTYRYLGLYCINE MSI2A InSource 5.695 174.077 [M-H]- 20 2.147 2182531 0.989 Isobutyrylglycine 2-(2-methylpropanamido)acetic acid Isobutyrylglycine HMDB0000730 HMDB C6H11NO3 DCICDMMXFIELDF-UHFFFAOYSA-N CC(C)C(=O)NCC(O)=O 280 0.683 607 938 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 6.51
8,9-DIHETRE MSI2A InSource 2.094 243.1236 [M-H-H2O]- 40 1.906 453365 0.892 8,9-DiHETrE (5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid 8,9-DiHETrE HMDB0002311 HMDB C20H34O4 DCJBINATHQHPKO-TYAUOURKSA-N CCCCCC=C/CC=C/CC(O)C(O)CC=C/CCCC(O)=O 465 0.68 649 803 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hydroxyeicosatrienoic acids 1.9
3-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-4H-CHROMEN-4-ONE MSI2A Regular 1.339 269.0454 [M-H]- 80 3.705 2055199 0.898 3'-Hydroxydaidzein 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one HMDB0041655 HMDB C15H10O5 DDKGKOOLFLYZDL-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1 787 0.794 839 867 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 2.04
(2S)-3-(4-HYDROXYPHENYL)-2-[[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]AMINO]PROPIONIC ACID MSI2A InSource 3.69 554.349 [M-H]- 80 2.074 7560828 0.986 N-(alpha-Linolenoyl)tyrosine (2S)-3-(4-hydroxyphenyl)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propionic acid 35020415 PubChem C27H39NO4 DEQLZTQITSWABQ-GMOGWPNXSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O 912 0.828 936 981 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 2.69
4-[CYCLOPROPYL(HYDROXY)METHYLENE]-3,5-DIKETO-CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 3.088 223.0608 [M-H]- 20 2.02 1273596 0.831 Trinexapac 4-[cyclopropyl(hydroxy)methylene]-3,5-diketo-cyclohexanecarboxylic acid 14371531 PubChem C11H12O5 DFFWZNDCNBOKDI-UHFFFAOYSA-N C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O 351 0.685 662 791 MONA Organic compounds Organic acids and derivatives Vinylogous acids Vinylogous acids 3.11
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.47 788.5427 [M+HCOO]- 20 1.022 2207977 1 PC(15:0/18:2(9Z,12Z)) trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0007940 HMDB C41H78NO8P DGBYUHHIADYUMU-UESLNCBNSA-N CCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 697 0.818 876 895 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.93
BETA-GLYCEROPHOSPHORIC ACID MSI2A InSource 11.96 245.043 [M-H]- 40 0.148 651149 0.906 Beta-Glycerophosphoric acid [(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid Beta-Glycerophosphoric acid HMDB0002520 HMDB C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N OCC(CO)OP(O)(O)=O 674 0.727 988 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates Glycerophosphates 11.35
(2E,6Z)-2,6-DIVANILLYLIDENECYCLOHEXANONE MSI2A InSource 2.221 343.082 [M-H]- 40 2.393 60200672 0.968 (2Z,6E)-2,6-Bis(4-hydroxy-3-methoxybenzylidene)cyclohexanone (2E,6Z)-2,6-divanillylidenecyclohexanone 1550232 PubChem C22H22O5 DHKKONBXGAAFTB-VRNBXGKJSA-N COC1=C(C=CC(=C1)/C=C/2CCC/C(=C/C3=CC(=C(C=C3)O)OC)/C2=O)O 588 0.718 793 814 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.38
2-(6-HYDROXYHEXYL)-3-METHYLENE-SUCCINIC ACID MSI2A Regular 2.06 229.1075 [M-H]- 20 0.872 2825066 0.91 2-(6-Hydroxyhexyl)-3-methylidenebutanedioic acid 2-(6-hydroxyhexyl)-3-methylene-succinic acid 23872059 PubChem C11H18O5 DHVXMTMJTVCPBB-UHFFFAOYSA-N C=C(C(CCCCCCO)C(=O)O)C(=O)O 403 0.694 959 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 2.9
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER MSI2A InSource 3.626 328.1188 [M-H-C4H8]- 40 1.878 1511047 0.973 Tert-Butyl L-tyrosinate (2S)-2-amino-3-(4-hydroxyphenyl)propionic acid tert-butyl ester 6950582 PubChem C13H19NO3 DIGHFXIWRPMGSA-NSHDSACASA-N CC(C)(C)OC(=O)[C@H](CC1=CC=C(C=C1)O)N 828 0.778 886 948 NIST20 HighRes MSMS 4.41
FAHFA 3:0/24:1 MSI2A Regular 0.978 437.3629 [M-H]- 20 1.358 6080345 0.91 FAHFA 3:0/24:1 MDLB:0213948 MS-DIAL LipidBlast C27H50O4 DIIDMJIWFMYVKD-YPKPFQOONA-N CCCCCCCCCCC=C/CCCC(CCCCCCCC(O)=O)OC(=O)CC 539 0.822 654 668 LipidBlast-Neg 1.56
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID MSI2A Regular 1.504 235.0972 [M-H]- 20 1.153 3370672 0.873 Carboxy-ibuprofen 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid HMDB0060564 HMDB C13H16O4 DIVLBIVDYADZPL-UHFFFAOYSA-N CC(CC1=CC=C(C=C1)C(C)C(O)=O)C(O)=O 507 0.765 896 965 MONA Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.55
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL MSI2A Regular 11.872 161.0449 [M-H-C6H12O6]- 20 1.987 2255160 0.993 Polymaltose (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal 181526 PubChem C12H22O11 DKXNBNKWCZZMJT-WUJBLJFYSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O 830 0.837 897 941 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.31
2-HYDROXY-5-METHYL-BENZOIC ACID MSI2A InSource 0.964 189.0028 [M-H]- 40 1.68 1921875 0.831 5-Methylsalicylic acid 2-hydroxy-5-methyl-benzoic acid 6973 PubChem C8H8O3 DLGBEGBHXSAQOC-UHFFFAOYSA-N CC1=CC(=C(C=C1)O)C(=O)O 703 0.684 835 991 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 1.62
ISOMALTOSE MSI2A Regular 11.889 683.2256 [2M-H]- 20 1.784 18137541 0.993 Isomaltose (2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol Isomaltose HMDB0002923 HMDB C12H22O11 DLRVVLDZNNYCBX-RTPHMHGBSA-N OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 940 0.83 952 974 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 11.64
(Z)-5-(HEPTADEC-8-EN-1-YL)BENZENE-1,3-DIOL MSI2A InSource 1.305 251.1288 [M-H]- 40 2.795 469544 0.977 (Z)-5-(heptadec-8-en-1-yl)resorcinol (Z)-5-(heptadec-8-en-1-yl)benzene-1,3-diol LMPK15030024 LipidMaps C23H38O2 DQSWQRFGZIJUCI-KTKRTIGZSA-N C1(=CC(=CC(=C1)CCCCCCC/C=CCCCCCCCC)O)O 576 0.685 727 841 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Resorcinols 1.29
L-ISOLEUCYL-L-THREONINE MSI2A InSource 9.298 231.1346 [M-H]- 20 2.098 1471241 0.801 Ile-Thr L-isoleucyl-L-threonine CHEBI:141441 ChEBI C10H20N2O4 DRCKHKZYDLJYFQ-YWIQKCBGSA-N N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@@H](C)CC 458 0.706 798 948 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.87
L-THREONYL-L-THREONINE MSI2A Regular 12.301 219.0984 [M-H]- 20 1.609 903391 0.865 Thr-Thr L-threonyl-L-threonine CHEBI:73665 ChEBI C8H16N2O5 DSGIVWSDDRDJIO-ZXXMMSQZSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O 883 0.834 949 981 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.89
(2-AMINOETHOXY)[(2R)-3-[(9Z)-HEXADEC-9-ENOYLOXY]-2-HYDROXYPROPOXY]PHOSPHINIC ACID MSI2A Regular 5.808 450.2621 [M-H]- 20 0.776 1476809 0.973 LysoPE(16:1(9Z)/0:0) (2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxy]phosphinic acid HMDB0011504 HMDB C21H42NO7P DSOWUEHXZJUNID-WHXUGTBJSA-N [H][C@@](O)(COC(=O)CCCCCCCC=C/CCCCCC)COP(O)(=O)OCCN 208 0.762 877 893 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.23
N6-ACETYLLYSINE MSI2A Regular 11.188 187.1085 [M-H]- 20 0.853 3339982 0.938 N6-Acetyl-L-lysine (2S)-2-amino-6-acetamidohexanoic acid N6-acetyllysine HMDB0000206 HMDB C8H16N2O3 DTERQYGMUDWYAZ-ZETCQYMHSA-N CC(=O)NCCCC[C@H](N)C(O)=O 451 0.907 957 963 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 11.16
(2R)-2,4-BIS(3,4,5-TRIMETHOXYPHENYL)-1,3-DIOXOLANE MSI2A InSource 1.133 305.0334 [M-H]- 40 2.166 906579 0.746 (2R)-2,4-Bis(3,4,5-trimethoxyphenyl)-1,3-dioxolane (2R)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dioxolane 71684445 PubChem C21H26O8 DUAYHYGJMLZLCE-BDPMCISCSA-N COC1=CC(=CC(=C1OC)OC)[C@@H]2OCC(O2)C3=CC(=C(C(=C3)OC)OC)OC 526 0.704 797 850 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Anisoles Anisoles 1.99
{3-HYDROXY-5-[(E)-2-(4-HYDROXYPHENYL)ETHENYL]PHENYL}OXIDANESULFONIC ACID MSI2A Regular 1.563 307.028 [M-H]- 40 2.342 1710782 0.885 Resveratrol 3-sulfate {3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid HMDB0041772 HMDB C14H12O6S DULQFFCIVGYOFH-OWOJBTEDSA-N OC1=CC=C(C=CC2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1 684 0.762 864 919 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Stilbenes NA Stilbenes 2.42
(2S)-2-[[(2S)-2-AMINO-4-METHYL-PENTANOYL]AMINO]SUCCINIC ACID MSI2A InSource 11.069 407.1671 [M-H]- 40 2.686 254060 0.851 H-Leu-Asp-OH (2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]succinic acid 7019087 PubChem C10H18N2O5 DVCSNHXRZUVYAM-BQBZGAKWSA-N CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N 608 0.651 797 917 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.05
4-(4-AMINOPHENOXY)BENZOIC ACID MSI2A InSource 2.908 300.0878 [M-H]- 40 1.39 1905354 0.82 4-(4-Aminophenoxy)benzoic acid 4-(4-aminophenoxy)benzoic acid 723031 PubChem C13H11NO3 DVFCGSZRLJQHJA-UHFFFAOYSA-N C1=CC(=CC=C1C(=O)O)OC2=CC=C(C=C2)N 752 0.651 872 959 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 2.4
4-HYDROXY-3-[(4-HYDROXY-2-KETO-6-METHYL-PYRAN-3-YL)METHYL]-6-METHYL-PYRAN-2-ONE MSI2A Regular 1.288 125.0241 [M-H-C7H6O3]- 20 0.496 1415459 0.916 3,3'-Methylenebis(4-hydroxy-6-methyl-2H-pyran-2-one) 4-hydroxy-3-[(4-hydroxy-2-keto-6-methyl-pyran-3-yl)methyl]-6-methyl-pyran-2-one 54686330 PubChem C13H12O6 DVLLGHPCJPEUHA-UHFFFAOYSA-N CC1=CC(=C(C(=O)O1)CC2=C(C=C(OC2=O)C)O)O 651 0.983 977 996 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Pyranones and derivatives 1.28
11S,12R-EPETRE MSI2A InSource 1.642 243.1236 [M-H]- 40 1.722 757367 0.866 11S,12R-EpETrE 11S,12R-epoxy-5Z,8Z,14Z-eicosatrienoic acid 11S,12R-EpETrE LMFA03080014 LipidMaps C20H32O3 DXOYQVHGIODESM-LZXKBWHHSA-N C([C@H]1[C@@H](C/C=CCCCCC)O1)/C=CC/C=CCCCC(O)=O 542 0.697 708 784 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hepoxilins 1.45
3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 1.956 181.0504 [M-H]- 20 1.752 52764973 0.976 3,4-Dihydroxyhydrocinnamic acid 3-(3,4-dihydroxyphenyl)propanoic acid HMDB0000423 HMDB C9H10O4 DZAUWHJDUNRCTF-UHFFFAOYSA-N OC(=O)CCC1=CC=C(O)C(O)=C1 972 0.981 984 992 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.7
1,7,8-TRIHYDROXY-3-METHYL-2,3,4,7-TETRAHYDRO-1H-BENZ[A]ANTHRACEN-12-ONE MSI2A InSource 1.33 345.1341 [M-H-CO]- 40 3.698 6617273 0.968 1,7,8-Trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one 1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benz[a]anthracen-12-one 23930358 PubChem C19H18O4 FDVOVSCQDWKKHH-UHFFFAOYSA-N CC1CC(C2=C(C1)C=CC3=C2C(=O)C4=C(C3O)C(=CC=C4)O)O 551 0.659 687 766 NIST20 HighRes MSMS Organic compounds Benzenoids Phenanthrenes and derivatives Phenanthrols Phenanthrols 1.49
4-(1-BUTYLHEPTYL)BESYLIC ACID MSI2A Regular 1.147 311.1692 [M-H]- 80 1.27 2123809 0.542 5-(4-Sulfophenyl)undecane 4-(1-butylheptyl)besylic acid 15593874 PubChem C17H28O3S FERBTPHUEYEGDN-UHFFFAOYSA-N CCCCCCC(CCCC)C1=CC=C(C=C1)S(=O)(=O)O 939 0.817 961 964 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 1.41
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A Regular 5.71 438.2623 [M-H]- 20 0.665 1706559 0.908 LysoPE(15:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(pentadecanoyloxy)propoxy]phosphinic acid HMDB0011502 HMDB C20H42NO7P FGHPDPYCRTXYNZ-LJQANCHMSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN 267 0.682 837 861 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.27
2-BENZOYLBENZOIC ACID MSI2A InSource 1.893 350.1054 [M-H]- 40 1.336 14661203 0.981 2-BENZOYLBENZOIC ACID 2-benzoylbenzoic acid 6813 PubChem C14H10O3 FGTYTUFKXYPTML-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O 560 0.654 857 925 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 1.8
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE MSI2A Regular 9.55 593.1517 [M-H]- 40 4.079 1567896 0.992 Vicenin 2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one HMDB0030708 HMDB C27H30O15 FIAAVMJLAGNUKW-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 882 0.906 927 936 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 9.4
9-METHOXY-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXYPHENYL]-[1,3]DIOXOLO[4,5-G]CHROMEN-8-ONE MSI2A InSource 6.523 741.2256 [M+CHO2]- 20 2.15 2772213 0.994 Germanasim E 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one 75411906 PubChem C29H32O16 FIMKKXUVGBDUNE-GRSVEZLYSA-N COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O 893 0.799 944 955 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 6.61
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE MSI2A Regular 1.14 221.0824 [M-H]- 20 2.495 414264 0.891 Diethyl phthalic acid 1,2-diethyl benzene-1,2-dicarboxylate HMDB0094660 HMDB C12H14O4 FLKPEMZONWLCSK-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1C(=O)OCC 762 0.838 870 941 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 1.05
1-[2-HYDROXY-4-(3-HYDROXY-5-METHYL-PHENOXY)-6-METHYL-PHENYL]-3-METHYL-BUTANE-2,3-DIOL MSI2A InSource 1.44 329.1027 [M-H-C4H8O2]- 40 1.632 22774711 0.941 1-[2-Hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol 1-[2-hydroxy-4-(3-hydroxy-5-methyl-phenoxy)-6-methyl-phenyl]-3-methyl-butane-2,3-diol 51136316 PubChem C19H24O5 FLLRZSQAKUHACV-UHFFFAOYSA-N CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)CC(C(C)(C)O)O)O)O 658 0.697 825 876 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 1.61
2-KETO-2-(METHYLAMINO)ACETIC ACID MSI2A Regular 8.989 102.0194 [M-H]- 20 1.05 1867893 0.984 2-(Methylamino)-2-oxoacetic acid 2-keto-2-(methylamino)acetic acid 185684 PubChem C3H5NO3 FMNLVGDFBCBTJZ-UHFFFAOYSA-N CNC(=O)C(=O)O 571 0.944 942 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 8.27
NOTOGINSENOSIDE R2 MSI2A InSource 4.724 553.3386 [M+Cl]- 80 2.857 278110 0.974 Notoginsenoside R2 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol HMDB0035362 HMDB C41H70O13 FNIRVWPHRMMRQI-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O 579 0.655 746 860 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 4.28
2-METHYLBUTYRIC ACID [(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL] ESTER MSI2A Regular 8.28 323.0981 [M-H-C5H10O2]- 40 2.918 234612 0.859 [(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate 2-methylbutyric acid [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester 75368744 PubChem C17H30O12 FNVXTGOURNXUCQ-NVGKCVISSA-N CCC(C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O)O 619 0.704 772 927 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Acyltrehaloses Acyltrehaloses 7.54
5,7-DIHYDROXY-3-(3-HYDROXY-4-METHOXYPHENYL)-4H-CHROMEN-4-ONE MSI2A Regular 1.126 299.0559 [M-H]- 40 3.972 1866666 0.798 Pratensein 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one HMDB0030617 HMDB C16H12O6 FPIOBTBNRZPWJW-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 890 0.906 913 968 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids 3'-hydroxy,4'-methoxyisoflavonoids 1.87
N-ARACHIDONOYL L-SERINE MSI2A InSource 2.01 328.249 [M-H-CH2O]- 40 0.112 8015752 0.978 N-arachidonoyl L-serine N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-L-serine N-arachidonoyl L-serine LMFA08020073 LipidMaps C23H37NO4 FQUVPTVNRMUOPO-UPQKDGGNSA-N C(O)(=O)[C@@H](NC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)CO 467 0.744 965 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 2.72
L-ALANYL-L-METHIONINE MSI2A Regular 9.468 219.0805 [M-H]- 20 1.841 1365388 0.851 Ala-Met L-alanyl-L-methionine CHEBI:73806 ChEBI C8H16N2O3S FSHURBQASBLAPO-WDSKDSINSA-N CSCC[C@H](NC(=O)[C@H](C)N)C(O)=O 753 0.725 894 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 10.42
L-PHENYLALANYL-L-TYROSINE MSI2A Regular 6.598 309.1238 [M-H-H2O]- 20 0.305 8596583 0.954 Phe-Tyr L-phenylalanyl-L-tyrosine CHEBI:73637 ChEBI C18H20N2O4 FSXRLASFHBWESK-HOTGVXAUSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O 548 0.671 951 984 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.46
5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE MSI2A Regular 1.095 301.0713 [M-H]- 40 3.158 25102902 0.95 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one HMDB0130319 HMDB C16H14O6 FTODBIPDTXRIGS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 910 0.806 925 943 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 3'-O-methylated flavonoids 1.9
2-[(2-PHENYLACETYL)AMINO]-5-UREIDO-VALERIC ACID MSI2A InSource 6.819 385.307 [2M-H]- 40 0.367 1353798 0.951 5-(Carbamoylamino)-2-[(2-phenylacetyl)amino]pentanoic acid 2-[(2-phenylacetyl)amino]-5-ureido-valeric acid 75411926 PubChem C14H19N3O4 FTYZUGZNDHQHFV-UHFFFAOYSA-N C1=CC=C(C=C1)CC(=O)NC(CCCNC(=O)N)C(=O)O 816 0.674 986 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.14
(E)-9-(1,3-BENZODIOXOL-5-YL)NON-8-ENOIC ACID MSI2A InSource 1.295 373.1291 [M-H-CH2O]- 40 3.844 10505192 0.958 (E)-9-(1,3-Benzodioxol-5-yl)non-8-enoic acid (E)-9-(1,3-benzodioxol-5-yl)non-8-enoic acid 10707602 PubChem C16H20O4 FVCPUAKEZYQXIF-FNORWQNLSA-N C1OC2=C(O1)C=C(C=C2)/C=C/CCCCCCC(=O)O 664 0.666 748 918 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 1.45
GLU VAL PHE MSI2A Regular 9.39 392.1816 [M-H]- 20 2.056 1628245 0.991 Glu Val Phe METLIN:23022 METLIN C19H27N3O6 FVGOGEGGQLNZGH-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)NC(C(=O)O)C[C]1[CH][CH][CH][CH][CH]1)C(C)C)CCC(=O)O 513 0.731 801 810 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 8.58
BETA-D-FRUCTOFURANOSYL ALPHA-D-GLUCOPYRANOSYL-(1->4)-ALPHA-D-GLUCOPYRANOSIDE MSI2A Regular 13.116 549.1677 [M+HCO2]- 20 1.35 1140470 0.906 erlose beta-D-fructofuranosyl alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside CHEBI:55512 ChEBI C18H32O16 FVVCFHXLWDDRHG-KKNDGLDKSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 762 0.713 933 958 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.69
ALPHA-D-GALACTOPYRANOSYL-(1->6)-ALPHA-D-GALACTOPYRANOSYL-(1->6)-D-GLUCOSE MSI2A Regular 13.571 503.1622 [M-H]- 20 2.792 901770 0.886 manninotriose alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose CHEBI:31005 ChEBI C18H32O16 FZWBNHMXJMCXLU-YRBKNLIBSA-N [H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O 732 0.784 824 909 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.8
L-ASPARAGINYL-L-PROLINE MSI2A Regular 9.674 228.0985 [M-H]- 20 0.606 17026895 0.978 Asn-Pro L-asparaginyl-L-proline CHEBI:73425 ChEBI C9H15N3O4 GADKFYNESXNRLC-WDSKDSINSA-N N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O 490 0.865 826 846 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.55
2-(3-KETO-4H-1,4-BENZOXAZIN-2-YL)ACETIC ACID MSI2A Regular 3.594 206.0455 [M-H]- 20 0.809 38340544 0.979 (3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid 2-(3-keto-4H-1,4-benzoxazin-2-yl)acetic acid 2783999 PubChem C10H9NO4 GBWCBWJRILQTBI-UHFFFAOYSA-N C1=CC=C2C(=C1)NC(=O)C(O2)CC(=O)O 584 0.889 965 992 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Benzoxazinones 3.89
6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE MSI2A Regular 1.005 283.0609 [M-H]- 40 3.29 3154700 0.593 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one HMDB0132850 HMDB C16H12O5 GCWOYVFHJDNKIN-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O 892 0.878 928 977 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids 4'-O-methylisoflavones 1.4
5-ACETAMIDO-2-HYDROXYBENZOIC ACID MSI2A InSource 3.717 270.0981 [M-H]- 40 1.38 2366114 0.95 N-acetyl-5-aminosalicylic acid 5-acetamido-2-hydroxybenzoic acid HMDB0060602 HMDB C9H9NO4 GEFDRROBUCULOD-UHFFFAOYSA-N CC(=O)NC1=CC=C(O)C(=C1)C(O)=O 759 0.652 877 917 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 3.17
6-METHYL-2-[(4-METHYLPHENYL)AMINO]-3,1-BENZOXAZIN-4-ONE MSI2A InSource 0.944 211.0184 [M-H]- 40 0.977 3003093 0.942 6-Methyl-2-(p-tolylamino)-4H-benzo[d][1,3]oxazin-4-one 6-methyl-2-[(4-methylphenyl)amino]-3,1-benzoxazin-4-one 848487 PubChem C16H14N2O2 GFWNGVKCDGYFKG-UHFFFAOYSA-N CC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)C)C(=O)O2 844 0.702 951 960 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines NA Benzoxazines 1.4
(2R,3S,4S,5R,6S)-2-[(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)OXYMETHYL]-6-(3,4,5-TRIMETHOXYPHENOXY)TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 6.307 477.1617 [M-H]- 20 1.556 4035311 0.924 (2R,3S,4S,5R,6S)-2-[(3,4,5-Trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)tetrahydropyran-3,4,5-triol 23844027 PubChem C20H30O13 GGIDHIBVLYVTAU-QGPLIYBISA-N COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC3C(C(C(CO3)O)O)O)O)O)O 741 0.684 900 984 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 6.58
6-METHOXY-2-METHYL-2-OXIDO-SPIRO[3,4-DIHYDROISOQUINOLIN-2-IUM-1,7'-6,8-DIHYDROCYCLOPENTA[G][1,3]BENZODIOXOLE]-7,8'-DIOL MSI2A InSource 3.923 313.0715 [M-H]- 40 4.078 2298116 0.443 6-Methoxy-2-methyl-2-oxidospiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol 6-methoxy-2-methyl-2-oxido-spiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol 73832277 PubChem C20H21NO6 GIGLNPLPIFRSFH-UHFFFAOYSA-N C[N+]1(CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC)[O-] 502 0.715 664 787 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines Tetrahydroisoquinolines 4.73
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6AR,6BS,8R,8AR,12AS,14BR)-4-CARBOXY-8A-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4R,5S,6S)-3,5-DIHYDROXY-6-METHYL-4-[[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-2-OXANYL]OXY]-5-HYDROXY-6-METHYL-4-[(E)-1-OXO-3-PHENYLPROP-2-ENOXY]-2-OXANYL]OXY-OXOMETHYL]-2,8-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,5-DIHYDROXY-4-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXY-2-OXANYL]OXY]-2-OXANECARBOXYLIC ACID MSI2A InSource 5.172 482.0675 [M-H]- 20 1.221 14364215 0.969 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6Ar,6bS,8R,8aR,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8R,8aR,12aS,14bR)-4-carboxy-8a-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-6-methyl-4-[(E)-1-oxo-3-phenylprop-2-enoxy]-2-oxanyl]oxy-oxomethyl]-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanecarboxylic acid 129008934 PubChem C68H98O31 GLZDTQFQQVUMQY-FPDUGSNCSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C)(C)C)C)O)OC(=O)/C=C/C1=CC=CC=C1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 799 0.718 916 971 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 5.21
8-METHOXY-2,3-DIMETHYLOL-1-(3,4,5-TRIMETHOXYPHENYL)TETRALIN-6,7-DIOL MSI2A InSource 2.814 355.0456 [M-H]- 40 4.498 7388846 0.845 6,7-Bis(hydroxymethyl)-1-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2,3-diol 8-methoxy-2,3-dimethylol-1-(3,4,5-trimethoxyphenyl)tetralin-6,7-diol 57509380 PubChem C22H28O8 GTTIZNSGYQWIRL-UHFFFAOYSA-N COC1=CC(=CC(=C1OC)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)O)CO)CO 840 0.843 861 903 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Aryltetralin lignans 9,9p-dihydroxyaryltetralin lignans 9,9p-dihydroxyaryltetralin lignans 2.59
BETA-D-GALACTOPYRANOSYL-(1->4)-D-MANNOPYRANOSE MSI2A Regular 11.867 387.1142 [M+HCO2]- 20 2.109 337314645 0.973 beta-D-Gal-(1->4)-D-Man beta-D-galactopyranosyl-(1->4)-D-mannopyranose CHEBI:59563 ChEBI C12H22O11 GUBGYTABKSRVRQ-GAQSDDIXSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 940 0.811 950 960 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 12.27
(2Z)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROP-2-ENOIC ACID MSI2A Regular 6.515 119.0503 [M-H-C7H10O7]- 80 2.021 49403 0.957 cis-beta-D-Glucosyl-2-hydroxycinnamate (2Z)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid HMDB0060077 HMDB C15H18O8 GVRIYIMNJGULCZ-QLFWQTQQSA-N OC[C@H]1O[C@@H](OC2=CC=CC=C2C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O 380 0.681 777 938 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 5.96
(Z)-3-(PENTADEC-8-EN-1-YL)BENZENE-1,2-DIOL MSI2A InSource 1.188 276.1602 [M-H]- 80 1.512 9589234 0.967 3-(8Z-pentadecenyl)-catechol (Z)-3-(pentadec-8-en-1-yl)benzene-1,2-diol LMPK15020002 LipidMaps C21H34O2 GWOCLAPCXDOJRL-FPLPWBNLSA-N C1=CC(=C(C(=C1)CCCCCCC/C=CCCCCCC)O)O 838 0.796 913 935 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Catechols 1.38
L-THREONYL-L-SERINE MSI2A Regular 12.944 205.0826 [M-H]- 20 2.22 735269 0.769 Thr-Ser L-threonyl-L-serine CHEBI:73664 ChEBI C7H14N2O5 GXDLGHLJTHMDII-WISUUJSJSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O 670 0.758 779 900 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.67
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID MSI2A Regular 1.254 294.0549 [M-H]- 20 0.382 34217891 0.964 N4-Acetylsulfamethoxazole N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}ethanimidic acid HMDB0013854 HMDB C12H13N3O4S GXPIUNZCALHVBA-UHFFFAOYSA-N CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 698 0.966 983 992 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 1.89
9-[3,4-DIHYDROXY-5-[(METHYLTHIO)METHYL]TETRAHYDROFURAN-2-YL]-3H-PURIN-6-ONE MSI2A InSource 4.527 252.0817 [M-H]- 40 2.573 4283469 0.897 9-[5-(methylsulfanylmethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purin-6-one 9-[3,4-dihydroxy-5-[(methylthio)methyl]tetrahydrofuran-2-yl]-3H-purin-6-one 14603692 PubChem C11H14N4O4S GXYLOXCSJFJFKA-UHFFFAOYSA-N CSCC1C(C(C(O1)N2C=NC3=C2NC=NC3=O)O)O 732 0.724 787 830 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides 5'-deoxy-5'-thionucleosides 3.77
FAHFA 4:0/23:0 MSI2A Regular 0.976 439.3788 [M-H]- 20 1.858 1410485 0.757 FAHFA 4:0/23:0 MDLB:0213989 MS-DIAL LipidBlast C27H52O4 GYHGFRQBCWMMJC-UHFFFAOYNA-N CCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCC 516 0.74 644 720 LipidBlast-Neg 1.69
DTMP MSI2A InSource 9.535 545.1295 [M-H]- 40 1.072 6553795 0.969 5-Thymidylic acid {[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid dTMP HMDB0001227 HMDB C10H15N2O8P GYOZYWVXFNDGLU-XLPZGREQSA-N CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O 850 0.775 952 975 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine deoxyribonucleotides Pyrimidine 2'-deoxyribonucleoside monophosphates 10.01
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-PHENETHOXY-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 4.475 461.1665 [M+CHO2]- 20 1.918 17643577 0.954 (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-phenethoxy-tetrahydropyran-3,4,5-triol 56776299 PubChem C19H28O10 GZSQKOFXMZDKPV-DERWZFJFSA-N C1[C@@]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)(CO)O 954 0.841 964 975 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.27
1,7-BIS(4-HYDROXYPHENYL)HEPTANE-3,5-DIOL MSI2A Regular 1.274 315.16 [M-H]- 40 2.565 2127734 0.861 1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol 14427394 PubChem C19H24O4 GZVIQGVWSNEONZ-UHFFFAOYSA-N C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O 866 0.775 896 944 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 1.34
(4S)-4-AMINO-2,2-DIMETHYL-GLUTARIC ACID MSI2A Regular 10.672 174.077 [M-H]- 20 1.191 7155672 0.971 4-Dimethyl-L-glutamic Acid (4S)-4-amino-2,2-dimethyl-glutaric acid 9920505 PubChem C7H13NO4 HDVPVAJBJJYYBO-BYPYZUCNSA-N CC(C)(C[C@@H](C(=O)O)N)C(=O)O 689 0.862 872 885 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 10.19
ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-ALPHA-D-GALACTOPYRANOSYL-(1->3)-D-GALACTOPYRANOSE MSI2A InSource 12.608 549.1676 [M-H]- 20 0.761 482356 0.862 alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranosyl-(1->3)-D-galactopyranose CHEBI:60188 ChEBI C24H42O21 HEAHRYDVILRNFD-FGKFJTINSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O 591 0.656 794 813 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.84
PINORESINOL MSI2A Regular 1.725 151.0399 [M-H-C12H14O3]- 20 0.431 2785003 0.978 (+)-pinoresinol (7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol Pinoresinol CHEBI:40 ChEBI C20H22O6 HGXBRUKMWQGOIE-AFHBHXEDSA-N [H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1 605 0.849 993 999 NIST17 MSMS Organic compounds Lignans, neolignans and related compounds Furanoid lignans NA Furanoid lignans 1.09
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-3-{[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE MSI2A InSource 12.062 290.0878 [M+Cl]- 40 2.126 11761808 0.969 Lewis a trisaccharide N-[(2R,3R,4R,5R)-5,6-dihydroxy-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]acetamide HMDB0006582 HMDB C20H35NO15 HHQLEBOUBWWITP-MBKDEEHCSA-N [H][C@@](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](NC(C)=O)C=O 604 0.692 715 754 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.24
4-KETODODECANEDIOIC ACID MSI2A Regular 1.206 243.1233 [M-H]- 20 1.21 14386898 0.957 4-Oxododecanedioic acid 4-ketododecanedioic acid 13213508 PubChem C12H20O5 HHXMOTDTSDYYEI-UHFFFAOYSA-N C(CCCC(=O)CCC(=O)O)CCCC(=O)O 708 0.825 939 975 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 2.06
(2S)-2-{[(2S)-2-AMINO-1-HYDROXYPROPYLIDENE]AMINO}-4-(C-HYDROXYCARBONIMIDOYL)BUTANOIC ACID MSI2A Regular 12.976 216.0992 [M-H]- 20 2.505 204690 1 Alanyl Glutamine (2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid DB11876 DrugBank C8H15N3O4 HJCMDXDYPOUFDY-WHFBIAKZSA-N [H][C@@](C)(N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=O 684 0.824 850 932 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 12.79
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE MSI2A Regular 1.037 337.1078 [M-H]- 20 2 33771318 0.962 Demethoxycurcumin (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione HMDB0033801 HMDB C20H18O5 HJTVQHVGMGKONQ-LUZURFALSA-N COC1=CC(C=CC(=O)CC(=O)C=CC2=CC=C(O)C=C2)=CC=C1O 960 0.863 958 964 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 1.39
(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)-N-PHENYL-ACRYLAMIDE MSI2A InSource 1.178 239.9969 [M-H]- 40 1.897 19693438 0.975 Tyrphostin B48 (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenyl-acrylamide 5328771 PubChem C16H12N2O3 HKHOVJYOELRGMV-XYOKQWHBSA-N C1=CC=C(C=C1)NC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N 752 0.683 879 905 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 1.87
ACETIC ACID [5-(3,4-DIHYDROXYPHENYL)-1-[2-(4-HYDROXYPHENYL)ETHYL]PENTYL] ESTER MSI2A InSource 1.078 285.0073 [M-H-C2H4O2]- 40 3.162 1582806 0.768 [7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate acetic acid [5-(3,4-dihydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl] ester 45360153 PubChem C21H26O5 HLPXMGYELYMAQM-UHFFFAOYSA-N CC(=O)OC(CCCCC1=CC(=C(C=C1)O)O)CCC2=CC=C(C=C2)O 600 0.656 728 849 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.72
(E)-2-METHYLBUT-2-ENOIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(E)-2-METHYLBUT-2-ENOYL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2A InSource 5.356 161.0452 [M+CHO2]- 20 0.903 1369397 0.986 [(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate (E)-2-methylbut-2-enoic acid [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester 45359272 PubChem C22H34O13 HMKCLGLWHYOKSS-NRTMIMPFSA-N C/C=C(/C(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)/C(=C/C)/C)C 742 0.678 832 845 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 5.57
1,3,5-TRIHYDROXY-4-[(E)-3-(3-HYDROXY-4-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 6.598 367.1025 [M-H]- 20 1.986 2567645 0.655 1,3,5-Trihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 1,3,5-trihydroxy-4-[(E)-3-(3-hydroxy-4-methoxy-phenyl)acryloyl]oxy-cyclohexanecarboxylic acid 45359539 PubChem C17H20O9 HPBJJSKSRVQRQK-HWKANZROSA-N COC1=C(C=C(C=C1)/C=C/C(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O 764 0.786 874 959 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 6.75
3-(4-HYDROXYPHENYL)-3-KETO-PROPIONIC ACID MSI2A InSource 1.103 121.0296 [M-H-CO2]- 80 0.944 90275 0.957 3-(4-Hydroxyphenyl)-3-oxopropanoic acid 3-(4-hydroxyphenyl)-3-keto-propionic acid 14496584 PubChem C9H8O4 HRXAQVGNCWFWTL-UHFFFAOYSA-N C1=CC(=CC=C1C(=O)CC(=O)O)O 383 0.669 944 975 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 2.08
TAUROLITHOCHOLATE SULFATE MSI2A InSource 4.778 510.2536 [M-2H]2- 80 1.806 3245754 0.597 Taurolithocholic acid 3-sulfate 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid Taurolithocholate sulfate HMDB0002580 HMDB C26H45NO8S2 HSNPMXROZIQAQD-GBURMNQMSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O 802 0.722 909 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives 4.49
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID [2-HYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-PROPYL] ESTER MSI2A Regular 1.728 559.3128 [M+FA-H]- 20 0.823 2385425 0.949 [2-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [2-hydroxy-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-propyl] ester 44715454 PubChem C27H46O9 HUSISCNTLUEZCN-PDBXOOCHSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O 370 0.668 906 943 MONA Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosylmonoradylglycerols 2.57
3,4-BIS[(3-HYDROXYPHENYL)METHYL]OXOLAN-2-ONE MSI2A Regular 1.061 297.1129 [M-H]- 40 2.367 32035697 0.965 Enterolactone 3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one HMDB0006101 HMDB C18H18O4 HVDGDHBAMCBBLR-UHFFFAOYSA-N OC1=CC=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=C1 324 0.817 728 811 MONA Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Dibenzylbutyrolactone lignans 1.23
2-HYDROXYPENTANEDIOIC ACID MSI2A Regular 9.004 147.0298 [M-H]- 20 1.464 65923589 0.962 2-Hydroxyglutarate 2-hydroxypentanedioic acid HMDB0059655 HMDB C5H8O5 HWXBTNAVRSUOJR-UHFFFAOYSA-N OC(CCC(O)=O)C(O)=O 919 0.994 988 997 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Short-chain hydroxy acids and derivatives Short-chain hydroxy acids and derivatives 9.31
4-PYRIDOXIC ACID MSI2A Regular 4.242 182.0456 [M-H]- 20 0.204 10974839 0.975 4-Pyridoxic acid 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid 4-Pyridoxic acid HMDB0000017 HMDB C8H9NO4 HXACOUQIXZGNBF-UHFFFAOYSA-N CC1=NC=C(CO)C(C(O)=O)=C1O 477 0.911 759 770 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 4.81
SULFURIC ACID [(3S,8R,9S,10R,13S,14S,17S)-17-HYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER MSI2A Regular 1.202 369.1738 [M-H]- 80 0.301 10348187 0.933 Androstenediol 3-sulfate sulfuric acid [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester 13847309 PubChem C19H30O5S HXJFCUUBVWOORF-LOVVWNRFSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C 655 0.679 976 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 1.65
OXYPURINOL MSI2A InSource 5.029 341.0151 [2M-H]- 20 0 8866464 0.908 Oxypurinol 1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione Oxypurinol HMDB0000786 HMDB C5H4N4O2 HXNFUBHNUDHIGC-UHFFFAOYSA-N O=C1NC(=O)C2=CNNC2=N1 364 0.665 999 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 4.79
NARIRUTIN MSI2A InSource 5.319 625.1778 [M+Cl]- 20 0.713 24570246 0.991 Narirutin LMPK12140236 LipidMaps C27H32O14 HXTFHSYLYXVTHC-VVPRDUQFSA-N C1(=CC(=C2C(=C1)O[C@@](CC2=O)(C3=CC=C(C=C3)O)[H])O)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@@H]5OC([C@@H](C([C@@H]5O)O)O)C)O)O)O 561 0.701 971 982 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.29
LEU GLY LEU MSI2A InSource 7.951 344.218 [M-H]- 20 1.033 1611645 0.963 Leu Gly Leu METLIN:21638 METLIN C14H27N3O4 HYIFFZAQXPUEAU-UHFFFAOYSA-N C(N)(C(=O)NCC(=O)NC(C(=O)O)CC(C)C)CC(C)C 286 0.826 483 971 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 8.1
SALSOLINOL MSI2A InSource 4.228 258.0438 [M-H]- 40 1.777 47608901 0.968 Salsolinol (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol Salsolinol HMDB0042012 HMDB C10H13NO2 IBRKLUSXDYATLG-LURJTMIESA-N [H][C@@]1(C)NCCC2=CC(O)=C(O)C=C12 823 0.816 920 986 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines NA Tetrahydroisoquinolines 4.62
SULFURIC ACID [(1R)-1-[(8R,9S,10R,13S,14S,17R)-17-HYDROXY-3-KETO-10,13-DIMETHYL-2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL] ESTER MSI2A InSource 3.026 472.246 [M-H]- 80 0.424 179976746 0.988 17,20beta-Dihydroxy-4-pregnen-3-one-20-sulfate sulfuric acid [(1R)-1-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] ester 99565885 PubChem C21H32O6S ICFRLXUMZOYPOT-FSHQYNQFSA-N C[C@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)OS(=O)(=O)O 606 0.765 941 953 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 2.38
(4S)-2BETA,3BETA-DIHYDROXYOLEAN-12-ENE-23,28-DIOIC ACID MSI2A InSource 2.76 647.3806 [M-H]- 40 2.919 1146241 0.992 Medicagenic acid (4S)-2beta,3beta-Dihydroxyolean-12-ene-23,28-dioic acid LMPR0106150034 LipidMaps C30H46O6 IDGXIXSKISLYAC-WNTKNEGGSA-N [C@]12([C@]([C@]3(C([C@]4([C@@](CCC(C4)(C)C)(C(O)=O)CC3)[H])=CC1)C)(CC[C@@]5([C@@]2(C[C@H](O)[C@@H]([C@]5(C(O)=O)C)O)C)[H])C)[H] 641 0.744 817 894 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 3.41
4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE MSI2A Regular 4.442 547.2399 [M+FA-H]- 20 2.199 2833302 0.918 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one 51136515 PubChem C24H38O11 IDPRQTHSAHGSDW-BTOUMFIXSA-N CC1=CC(=O)CC(C1/C=C/C(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)(C)C 415 0.776 669 807 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 5.3
N-(1,3-BENZOTHIAZOL-2-YL)METHANESULFONAMIDE MSI2A InSource 1.045 219.0233 [M-H]- 40 2.51 810277 0.892 Methanesulfonamide, N-2-benzothiazolyl- N-(1,3-benzothiazol-2-yl)methanesulfonamide 99204 PubChem C8H8N2O2S2 IFAFHONNYUQKIJ-UHFFFAOYSA-N CS(=O)(=O)NC1=NC2=CC=CC=C2S1 472 0.676 711 784 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazoles Benzothiazoles 1.67
(E)-2-METHYLBUT-2-ENOIC ACID [6-[[6-(3,4-DIHYDROXY-2,5-DIMETHYLOL-TETRAHYDROFURAN-2-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHOXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2A Regular 11.772 485.1501 [M-H-C5H8O2]- 20 2.062 2212477 0.941 [6-[[6-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate (E)-2-methylbut-2-enoic acid [6-[[6-(3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester 75536028 PubChem C23H38O17 IHDCTQODJUDCDH-FPYGCLRLSA-N C/C=C(C)/C(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O 555 0.7 722 737 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 11.83
N-ACETYLVALINE MSI2A Regular 5.926 158.082 [M-H]- 20 2.315 92325 0.876 N-Acetylvaline 2-acetamido-3-methylbutanoic acid N-Acetylvaline HMDB0011757 HMDB C7H13NO3 IHYJTAOFMMMOPX-UHFFFAOYSA-N CC(C)C(NC(C)=O)C(O)=O 299 0.672 560 880 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 5.28
RUTIN MSI2A Regular 7.661 609.1464 [M-H]- 40 2.522 4063405 0.992 Rutin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one Rutin HMDB0003249 HMDB C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 917 0.843 955 961 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 7.23
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID MSI2A Regular 2.024 190.0508 [M-H]- 20 0.851 5553581 0.991 xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid 2-(2-hydroxy-3H-indol-3-yl)acetic acid HMDB0035514 HMDB C10H9NO3 ILGMGHZPXRDCCS-UHFFFAOYSA-N OC(=O)CC1C(O)=NC2=C1C=CC=C2 883 0.967 966 972 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.96
3-ISOCHROMANONE MSI2A Regular 1.718 147.0448 [M-H]- 20 2.291 224679 0.947 3-Isochromanone isochroman-3-one 3-Isochromanone 78092 PubChem C9H8O2 ILHLUZUMRJQEAH-UHFFFAOYSA-N C1C2=CC=CC=C2COC1=O 436 0.684 762 936 MONA Organic compounds Organoheterocyclic compounds Benzopyrans 2-benzopyrans 2-benzopyrans 1.5
L-ALANYL-L-SERINE MSI2A Regular 12.868 175.0722 [M-H]- 20 2.375 336850 0.547 Ala-Ser L-alanyl-L-serine CHEBI:73394 ChEBI C6H12N2O4 IPWKGIFRRBGCJO-IMJSIDKUSA-N C[C@H](N)C(=O)N[C@@H](CO)C(O)=O 469 0.675 730 968 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.65
(2-{[(2R)-3-(HEXADECYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.366 788.5811 [M+HCOO]- 20 0.789 1882874 0.98 PC(O-16:0/18:2(9Z,12Z)) (2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0011151 HMDB C42H82NO7P IQACMFWAGALEAQ-WESJWMGVSA-N CCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 570 0.792 824 843 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 3.82
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID MSI2A Regular 1.843 257.1388 [M+OH]- 20 1.474 2255882 0.872 (Z)-2-Oct-7-enylpent-2-enedioic acid (Z)-2-oct-7-enylpent-2-enedioic acid 125416081 PubChem C13H20O4 IQDBNCDDNJCNDB-LUAWRHEFSA-N C=CCCCCCC/C(=C/CC(=O)O)/C(=O)O 242 0.673 780 832 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.78
3-AMINOSALICYLIC ACID MSI2A Regular 2.854 152.0352 [M-H]- 20 0.434 22460532 0.99 3-Aminosalicylic acid 3-amino-2-hydroxybenzoic acid 3-Aminosalicylic acid HMDB0001972 HMDB C7H7NO3 IQGMRVWUTCYCST-UHFFFAOYSA-N NC1=CC=CC(C(O)=O)=C1O 371 0.863 968 998 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminosalicylic acids 3.4
(2S)-2-[[(2R,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]-3-PHENYL-PROPIONIC ACID MSI2A Regular 8.798 265.1187 [M-H]- 20 1.984 4322590 0.943 (2S)-2-[[(2R,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-phenylpropanoic acid (2S)-2-[[(2R,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propionic acid 92211176 PubChem C13H18N2O4 IQHUITKNHOKGFC-DVVUODLYSA-N C[C@H]([C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O 710 0.818 841 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.72
(3R,4R)-3-AMINO-2-KETO-4-METHYL-AZETIDINE-1-SULFONIC ACID MSI2A InSource 9.04 211.0282 [M-H]- 80 0.291 2164834 0.989 (2R,3R)-3-Amino-2-methyl-4-oxoazetidine-1-sulfonic acid (3R,4R)-3-amino-2-keto-4-methyl-azetidine-1-sulfonic acid 13146187 PubChem C4H8N2O4S ISUIVWNWEDIHJD-PWNYCUMCSA-N C[C@@H]1[C@H](C(=O)N1S(=O)(=O)O)N 551 0.687 974 983 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactams Beta lactams Monobactams 8.11
2-HYDROXY-6-[(Z)-NONADEC-8-ENYL]BENZOIC ACID MSI2A InSource 1.171 193.087 [M-H]- 40 1.657 1886641 0.968 2-Hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 2-hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 23983732 PubChem C26H42O3 IVDXTHICTYHUOZ-QXMHVHEDSA-N CCCCCCCCCC/C=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 828 0.736 891 912 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 1.28
ETHYL GLUCURONIDE MSI2A InSource 6.367 595.386 [M-H]- 80 1.891 5192275 0.982 Ethyl glucuronide (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid Ethyl glucuronide HMDB0010325 HMDB C8H14O7 IWJBVMJWSPZNJH-UQGZVRACSA-N CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O 626 0.671 844 920 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 6.85
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.514 774.5288 [M+HCOO]- 20 1.115 4096788 0.993 PC(14:0/18:2(9Z,12Z)) trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0007874 HMDB C40H76NO8P IWXJKHSPEQSQMD-GMGFYYQASA-N CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 625 0.781 839 887 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.9
3,5,7-TRIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4H-CHROMEN-4-ONE MSI2A Regular 1.207 315.0507 [M-H]- 40 3.523 10262614 0.958 Isorhamnetin 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one HMDB0002655 HMDB C16H12O7 IZQSVPBOUDKVDZ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 949 0.853 946 949 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavones Flavonols 2.19
(4Z,7Z,10Z,13Z,16Z)-N-(2-HYDROXYETHYL)DOCOSA-4,7,10,13,16-PENTAENAMIDE MSI2A Regular 0.888 418.2974 [M+CHO2]- 20 0.384 2594280 0.985 4(Z),7(Z),10(Z),13(Z),16(Z)-N-(2-Hydroxyethyl)-Docosapentaenamide (4Z,7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16-pentaenamide 124519289 PubChem C24H39NO2 IZUGLNJRCDBYKA-WMPRHZDHSA-N CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)NCCO 497 0.67 911 951 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids 1.62
(2S)-2-(2-AZANIUMYLACETAMIDO)-3-PHENYLPROPANOATE MSI2A Regular 9.277 221.0928 [M-H]- 20 1.585 6116014 0.951 Gly-Phe zwitterion (2S)-2-(2-azaniumylacetamido)-3-phenylpropanoate CHEBI:133047 ChEBI C11H14N2O3 JBCLFWXMTIKCCB-VIFPVBQESA-N [NH3+]CC(=O)N[C@H](C(=O)[O-])CC=1C=CC=CC1 965 0.871 973 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 8.8
3-(2-KETOCYCLOHEXYL)PROPIONIC ACID MSI2A Regular 1.212 169.0868 [M-H]- 20 1.812 1078735 0.679 3-(2-Oxocyclohexyl)propanoic acid 3-(2-ketocyclohexyl)propionic acid 98393 PubChem C9H14O3 JCIZEWRBCTUEFG-UHFFFAOYSA-N C1CCC(=O)C(C1)CCC(=O)O 337 0.666 378 452 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Carbocyclic fatty acids 1.94
FAHFA 16:0/18:2 MSI2A Regular 0.92 533.4572 [M-H]- 20 1.929 1169778 0.923 FAHFA 16:0/18:2 MDLB:0211431 MS-DIAL LipidBlast C34H62O4 JCRDUCZMRFWETL-BEEJUBGZNA-N CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC(O)=O)C=C/CC=C/CCCCC 565 0.741 815 917 LipidBlast-Neg 1.63
3-(2-HYDROXY-4-METHOXY-6-METHYL-PHENOXY)-5-METHYL-PYROCATECHOL MSI2A Regular 1.122 123.0452 [M-H-C8H8O3]- 80 2.343 240432 0.97 3-(2-Hydroxy-4-methoxy-6-methylphenoxy)-5-methylcatechol 3-(2-hydroxy-4-methoxy-6-methyl-phenoxy)-5-methyl-pyrocatechol 24148517 PubChem C15H16O5 JGXPRDVSWGDODG-UHFFFAOYSA-N CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2C)OC)O)O)O 561 0.672 751 828 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 1.71
TAUROSTEINE MSI2A InSource 4.794 188.0025 [M-H-C5H5NOS]- 80 0.162 13753020 0.969 taurosteine CHEBI:134954 ChEBI C7H9NO4S2 JJXDGYJCYKWEAI-UHFFFAOYSA-N C(NCCS(=O)(=O)O)(=O)C1=CC=CS1 574 0.71 991 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Thiophenes Thiophene carboxylic acids and derivatives Thiophene carboxamides 5.4
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID MSI2A Regular 1.184 263.1286 [M-H]- 20 1.992 8494502 0.916 2-cis-abscisic acid (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid CHEBI:22152 ChEBI C15H20O4 JLIDBLDQVAYHNE-LXGGSRJLSA-N CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O 944 0.841 969 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 1.47
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.652 792.5324 [M+Cl]- 20 0.894 2372022 0.97 PC(16:0/18:2(9Z,12Z)) (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007973 HMDB C42H80NO8P JLPULHDHAOZNQI-ZTIMHPMXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 870 0.787 948 964 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.93
2H-BENZOTRIAZOL-4-OL MSI2A InSource 1.22 241.9764 [M-H]- 40 1.673 408197 0.92 Hydroxybenzotriazole 2H-benzotriazol-4-ol 135399369 PubChem C6H5N3O JMTMSDXUXJISAY-UHFFFAOYSA-N C1=CC2=NNN=C2C(=C1)O 577 0.657 904 985 MONA Organic compounds Organoheterocyclic compounds Benzotriazoles Benzotriazoles 2.14
CORTISOL 21-SULFATE MSI2A InSource 4.104 239.0858 [M-H-H2O]- 40 0.729 1417396 0.76 Cortisol 21-sulfate {2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}sulfonic acid Cortisol 21-sulfate HMDB0062779 HMDB C21H30O8S JOVLCJDINAUYJW-VWUMJDOOSA-N [H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 537 0.714 857 874 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 5.03
(2R,3S,4S,5R,6R)-2-METHYLOL-6-[[(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(1R)-4-(3-HYDROXYBUTYL)-3,5,5-TRIMETHYL-CYCLOHEX-3-EN-1-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 5.648 251.0765 [M-H-C19H32O6]- 20 2.858 1531786 0.942 (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (2R,3S,4S,5R,6R)-2-methylol-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-4-(3-hydroxybutyl)-3,5,5-trimethyl-cyclohex-3-en-1-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol 16095196 PubChem C25H44O12 JPFKTKCDYZBLOK-KDBLSNNFSA-N CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)(C)C)CCC(C)O 807 0.662 848 917 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 6.51
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID MSI2A Regular 9.862 132.0662 [M-H]- 20 1.759 501385 0.967 (4S)-4-Amino-5-hydroxypentanoic acid (4S)-4-amino-5-hydroxy-valeric acid 9547920 PubChem C5H11NO3 JPYGFLFUDLRNKX-BYPYZUCNSA-N C(CC(=O)O)[C@@H](CO)N 894 0.869 919 946 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 10.67
4-FORMYL-2-HYDROXYBENZOIC ACID MSI2A InSource 1.186 151.0401 [M-H]- 40 1.298 943853 0.732 4-formylsalicylic acid 4-formyl-2-hydroxybenzoic acid CHEBI:20367 ChEBI C8H6O4 JQSSYLDZHAPSJO-UHFFFAOYSA-N OC(=O)c1ccc(C=O)cc1O 896 0.82 936 975 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 2.14
2-HYDROXYVALERIC ACID MSI2A Regular 2.243 117.0555 [M-H]- 20 1.758 393570 0.625 2-Hydroxyvaleric acid 2-hydroxypentanoic acid 2-hydroxyvaleric acid HMDB0001863 HMDB C5H10O3 JRHWHSJDIILJAT-UHFFFAOYSA-N CCCC(O)C(O)=O 472 0.784 823 999 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 2.8
(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-METHOXYPHENYL)ETHYL]PROP-2-ENAMIDE MSI2A InSource 1.508 258.0076 [M-H-C9H10O]- 40 1.897 7283863 0.946 Cuscuta propenamide 1 (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide CHEBI:65700 ChEBI C18H19NO4 JRKPLTBLTYEYJJ-WEVVVXLNSA-N COc1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1 818 0.694 896 922 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 1.97
N-ACETYLORNITHINE MSI2A Regular 11.568 173.093 [M-H]- 20 1.414 725104 0.647 N-Acetylornithine (2S)-5-amino-2-acetamidopentanoic acid N-Acetylornithine HMDB0003357 HMDB C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N CC(=O)N[C@@H](CCCN)C(O)=O 483 0.708 877 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 12.06
2,3-DIHYDROXY-3-METHYLBUTANOIC ACID MSI2A Regular 4.445 133.0508 [M-H]- 20 1.983 593064 0.856 2,3-dihydroxy-3-methylbutanoic acid 2,3-dihydroxy-3-methylbutanoic acid CHEBI:15689 ChEBI C5H10O4 JTEYKUFKXGDTEU-UHFFFAOYSA-N CC(C)(O)C(O)C(O)=O 373 0.662 725 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 5.24
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 3.769 181.0502 [M-H]- 20 1.56 3950170 0.983 Hydroxyphenyllactic acid 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid HMDB0000755 HMDB C9H10O4 JVGVDSSUAVXRDY-UHFFFAOYSA-N OC(CC1=CC=C(O)C=C1)C(O)=O 935 0.928 971 973 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 4.14
3-METHYL-2-OXOPENTANOIC ACID MSI2A Regular 2.024 129.0554 [M-H]- 20 0.493 8903558 0.967 3-Methyl-2-oxovaleric acid 3-methyl-2-oxopentanoic acid HMDB0000491 HMDB C6H10O3 JVQYSWDUAOAHFM-UHFFFAOYSA-N CCC(C)C(=O)C(O)=O 468 1 625 850 MONA Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 2.97
3-HYDROXY-4-METHOXY-BENZALDEHYDE MSI2A InSource 0.899 230.9866 [M-H]- 40 1.197 3627243 0.623 3-Hydroxy-4-methoxybenzaldehyde 3-hydroxy-4-methoxy-benzaldehyde 12127 PubChem C8H8O3 JVTZFYYHCGSXJV-UHFFFAOYSA-N COC1=C(C=C(C=C1)C=O)O 771 0.756 937 949 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.71
4-(CHLOROMETHYL)-7-HYDROXY-8-METHYL-COUMARIN MSI2A InSource 1.742 161.0609 [M-H]- 40 2.311 340839 0.862 4-(Chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-one 4-(chloromethyl)-7-hydroxy-8-methyl-coumarin 5423877 PubChem C11H9ClO3 JVVZWJIRFMWXCT-UHFFFAOYSA-N CC1=C(C=CC2=C1OC(=O)C=C2CCl)O 683 0.692 816 891 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 7-hydroxycoumarins 1.32
ANACARDIC ACID MSI2A Regular 0.969 343.2276 [M-H]- 40 1.492 7325090 0.974 Anacardic acid 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzoic acid Anacardic acid HMDB0033896 HMDB C22H32O3 KAOMOVYHGLSFHQ-UTOQUPLUSA-N CCCC=C/CC=C/CCCCCCCC1=C(C(O)=O)C(O)=CC=C1 894 0.807 954 964 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 1.34
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID MSI2A Regular 12.663 308.0984 [M-H]- 20 1.064 5381534 0.99 Aceneuramic acid (4S,5R,6R,7S,8R)-4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid DB11797 DrugBank C11H19NO9 KBGAYAKRZNYFFG-BOHATCBPSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]([H])(O)CC(=O)C(O)=O 923 0.899 976 990 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 13.28
5-(4-FLUOROPHENYL)-N-(4-HYDROXYPHENYL)-1-[2-[(2R,4R)-4-OXIDANYL-6-OXIDANYLIDENE-OXAN-2-YL]ETHYL]-4-PHENYL-2-PROPAN-2-YL-PYRROLE-3-CARBOXAMIDE MSI2A Regular 1.299 573.2409 [M+OH]- 40 1.813 278679603 0.978 P-Hydroxyatorvastatin lactone 5-(4-fluorophenyl)-N-(4-hydroxyphenyl)-1-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-4-phenyl-2-propan-2-yl-pyrrole-3-carboxamide 9937602 PubChem C33H33FN2O5 KDJMDZSAAFACAM-KAYWLYCHSA-N CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)O 717 0.736 888 978 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 1.67
5S-HETE MSI2A Regular 1.016 319.2274 [M-H]- 20 2.481 3780225 0.967 5-HETE (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid 5S-HETE HMDB0011134 HMDB C20H32O3 KGIJOOYOSFUGPC-JGKLHWIESA-N CCCCCC=C/CC=C/CC=C/C=C/[C@@H](O)CCCC(O)=O 589 0.756 716 900 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hydroxyeicosatetraenoic acids 1.33
(7R)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-(HEXADECANOYLOXY)-3,5,9-TRIOXA-4-PHOSPHAPENTACOSAN-1-AMINIUM 4-OXIDE MSI2A Regular 3.714 778.5593 [M+HCOO]- 20 0.821 37567071 0.995 1,2-di-O-palmitoyl-sn-glycero-3-phosphocholine (7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(hexadecanoyloxy)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide CHEBI:40265 ChEBI C40H81NO8P KILNVBDSWZSGLL-KXQOOQHDSA-O CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 759 0.849 925 938 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 4.06
4-HYDROXYPHENYLPYRUVIC ACID MSI2A Regular 4.033 179.0348 [M-H]- 20 2.249 344818 0.825 4-Hydroxyphenylpyruvic acid 3-(4-hydroxyphenyl)-2-oxopropanoic acid 4-Hydroxyphenylpyruvic acid HMDB0000707 HMDB C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N OC(=O)C(=O)CC1=CC=C(O)C=C1 359 0.733 766 929 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Phenylpyruvic acid derivatives 3.66
1-[4-HYDROXY-3-(2-HYDROXYETHYL)PHENYL]ETHANONE MSI2A InSource 1.336 223.0605 [M-H]- 20 2.172 7788701 0.921 1-[4-Hydroxy-3-(2-hydroxyethyl)phenyl]ethanone 1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone 25323869 PubChem C10H12O3 KLCSKEIAIWQUEE-UHFFFAOYSA-N CC(=O)C1=CC(=C(C=C1)O)CCO 223 0.702 640 923 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 2.08
3-GUANIDINOPROPANOIC ACID MSI2A Regular 10.376 130.062 [M-H]- 20 0.354 23220134 0.771 Beta-Guanidinopropionic acid 3-carbamimidamidopropanoic acid 3-guanidinopropanoic acid HMDB0013222 HMDB C4H9N3O2 KMXXSJLYVJEBHI-UHFFFAOYSA-N NC(=N)NCCC(O)=O 589 0.874 972 999 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Guanidines Guanidines 9.85
N-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ACETAMIDE MSI2A InSource 1.2 276.0002 [M-H]- 40 1.193 21096263 0.97 S-Methyl-3-thioacetaminophen N-[4-hydroxy-3-(methylthio)phenyl]acetamide 162260 PubChem C9H11NO2S KNDKLDWGYWQCCJ-UHFFFAOYSA-N CC(=O)NC1=CC(=C(C=C1)O)SC 850 0.763 943 959 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 1.89
8-[(1R,2S)-2-(2-CARBOXYETHYL)-5-KETO-CYCLOPENT-3-EN-1-YL]-6-KETO-CAPRYLIC ACID MSI2A InSource 3.05 159.0663 [M-H-C8H10O3]- 40 1.339 108754680 0.967 8-[(1R,2S)-2-(2-Carboxyethyl)-5-oxocyclopent-3-en-1-yl]-6-oxooctanoic acid 8-[(1R,2S)-2-(2-carboxyethyl)-5-keto-cyclopent-3-en-1-yl]-6-keto-caprylic acid 58060656 PubChem C16H22O6 KPFBKANRLYZJQP-DGCLKSJQSA-N C1=CC(=O)[C@@H]([C@H]1CCC(=O)O)CCC(=O)CCCCC(=O)O 651 0.686 950 964 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 3.07
3-KETO-4,7,7-TRIMETHYL-2-OXABICYCLO[2.2.1]HEPTANE-1-CARBOXYLIC ACID MSI2A Regular 1.54 197.0814 [M-H]- 20 0.614 3667571 0.974 4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid 3-keto-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid 114518 PubChem C10H14O4 KPWKPGFLZGMMFX-UHFFFAOYSA-N CC1(C2(CCC1(OC2=O)C(=O)O)C)C 585 0.739 964 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 1.66
1-(2-PYRIDYL)PYRAZOLE-4-CARBOXYLIC ACID MSI2A InSource 3.141 137.0357 [M-H-CO2]- 40 1.871 12339483 0.96 1-(Pyridin-2-yl)-1H-pyrazole-4-carboxylic acid 1-(2-pyridyl)pyrazole-4-carboxylic acid 8027170 PubChem C9H7N3O2 KQBNORAXWCYKIR-UHFFFAOYSA-N C1=CC=NC(=C1)N2C=C(C=N2)C(=O)O 648 0.813 972 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrazolylpyridines Pyrazolylpyridines 2.44
8-[(4AR,5R,7AS)-2,6-DIOXO-3,4,4A,5,7,7A-HEXAHYDROCYCLOPENTA[B]PYRAN-5-YL]-6-OXOOCTANOIC ACID MSI2A InSource 3.119 215.0925 [M-H]- 40 2.526 604235 0.694 8-[(4Ar,5R,7aS)-2,6-dioxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]-6-oxooctanoic acid 8-[(4aR,5R,7aS)-2,6-dioxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]-6-oxooctanoic acid 68011454 PubChem C16H22O6 KRZCZJUXOKTLEH-BZPMIXESSA-N C1CC(=O)O[C@@H]2[C@H]1[C@H](C(=O)C2)CCC(=O)CCCCC(=O)O 566 0.654 805 940 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 2.31
(2R,3S,4R,5R)-2,3,4,5,6,7-HEXAHYDROXYENANTHIC ACID MSI2A Regular 10.498 207.0507 [M-H-H2O]- 20 2.459 2381082 0.967 D-Glycero-D-guloheptonic acid (2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyenanthic acid 20056785 PubChem C7H14O8 KWMLJOLKUYYJFJ-DIHCEYMBSA-N C(C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)O 657 0.741 725 858 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 11.42
4-DODECYLBENZENE-1-SULFONIC ACID MSI2A Regular 0.745 325.184 [M-H]- 80 1.663 581147 0.636 4-Dodecylbenzenesulfonic Acid 4-dodecylbenzene-1-sulfonic acid HMDB0059915 HMDB C18H30O3S KWXICGTUELOLSQ-UHFFFAOYSA-N CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O 771 0.691 917 976 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 1.28
(2R)-2-[[(2S)-2-AMINO-3-METHYL-BUTANOYL]AMINO]OXYSUCCINIC ACID MSI2A Regular 10.375 133.014 [M-H-C5H10N2O]- 20 1.869 591319 0.276 Malioxamycin (2R)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]oxysuccinic acid 175396 PubChem C9H16N2O6 KXQRAPMNPUXYGT-VDTYLAMSSA-N CC(C)[C@@H](C(=O)NO[C@H](CC(=O)O)C(=O)O)N 563 0.67 661 979 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Valine and derivatives 10.21
(1R,3R,4S,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,5-DIHYDROXY-4-[(E)-3-(3-HYDROXY-4-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 4.398 529.1354 [M-H]- 40 2.474 1709631 0.765 (1R,3R,4S,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxy-phenyl)acryloyl]oxy-cyclohexanecarboxylic acid 75368781 PubChem C26H26O12 KXSOUIKZMJRRKL-BQYLRUKMSA-N COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H](C[C@@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O)O 879 0.835 917 967 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 4.49
2-METHOXYBENZENE-1,4-DIOL MSI2A InSource 1.279 218.9968 [M-H]- 40 1.202 2175529 0.947 2-methoxybenzene-1,4-diol 2-methoxybenzene-1,4-diol HMDB0137138 HMDB C7H8O3 LAQYHRQFABOIFD-UHFFFAOYSA-N COC1=C(O)C=CC(O)=C1 722 0.722 914 926 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.4
(1R,9S)-3,4,8-TRIHYDROXY-5-ISOPROPYL-11,11-DIMETHYL-16-OXATETRACYCLO[7.5.2.01,10.02,7]HEXADECA-2,4,6-TRIEN-15-ONE MSI2A Regular 1.038 345.1703 [M-H]- 40 3.173 8820611 0.956 (1R,9S)-3,4,8-Trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one (1R,9S)-3,4,8-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one 24039281 PubChem C20H26O5 LCAZOMIGFDQMNC-KRJOACHSSA-N CC(C)C1=C(C(=C2C(=C1)C([C@@H]3C4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O 451 0.737 722 770 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 1.93
CARGLUMIC ACID MSI2A InSource 12.576 488.1623 [2M-H]- 20 0.189 4300910 0.988 Carglumic acid (2S)-2-(carbamoylamino)pentanedioic acid Carglumic acid HMDB0015673 HMDB C6H10N2O5 LCQLHJZYVOQKHU-VKHMYHEASA-N NC(=O)N[C@@H](CCC(O)=O)C(O)=O 575 0.799 893 906 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 12.29
L-SERYL-L-THREONINE MSI2A Regular 12.913 205.0828 [M-H]- 20 1.962 377961 0.725 Ser-Thr L-seryl-L-threonine CHEBI:141393 ChEBI C7H14N2O5 LDEBVRIURYMKQS-WISUUJSJSA-N C(=O)([C@@H](N)CO)N[C@H](C(=O)O)[C@@H](C)O 747 0.721 829 923 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 12.61
2-[(2-HYDROXYANILINO)METHYLENE]MALONIC ACID DIETHYL ESTER MSI2A InSource 1.134 112.9854 [M-H-C9H11NO2]- 20 0.209 64019762 0.937 Diethyl 2-(((2-hydroxyphenyl)amino)methylene)malonate 2-[(2-hydroxyanilino)methylene]malonic acid diethyl ester 1570602 PubChem C14H17NO5 LDJLKUNFPLOJLG-UHFFFAOYSA-N CCOC(=O)C(=CNC1=CC=CC=C1O)C(=O)OCC 364 0.9 999 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 1.53
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)CHROMONE MSI2A Regular 7.119 533.1306 [M-H]- 40 4.074 1357525 0.888 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxytetrahydropyran-2-yl)chromone 14427338 PubChem C25H26O13 LDVNKZYMYPZDAI-UHFFFAOYSA-N C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O 837 0.886 905 924 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid C-glycosides 6.89
{[(2S)-2-AZANIUMYL-4-METHYLPENTANOYL]AMINO}ACETATE MSI2A Regular 9.075 187.1085 [M-H]- 20 2.231 1242820 0.405 Leu-Gly zwitterion {[(2S)-2-azaniumyl-4-methylpentanoyl]amino}acetate CHEBI:133658 ChEBI C8H16N2O3 LESXFEZIFXFIQR-LURJTMIESA-N [NH3+][C@H](C(=O)NCC(=O)[O-])CC(C)C 320 0.693 597 955 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 8.96
5-[(2R,3S,4S)-4,6-DIHYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]TETRAHYDROPYRAN-3-YL]VALERIC ACID MSI2A InSource 2.378 187.0608 [M-H]- 20 2.052 5427796 0.914 SR-01000946986 5-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]valeric acid 101668701 PubChem C18H32O6 LGWCOUWMTAQMQT-QCBHMXSDSA-N CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)CCCCC(=O)O)O 292 0.656 687 792 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 2.34
N-PHENYLACETYLPHENYLALANINE MSI2A InSource 2.464 538.354 [M-H]- 80 1.646 16754380 0.958 N-Phenylacetylphenylalanine (2S)-3-phenyl-2-(2-phenylacetamido)propanoic acid N-Phenylacetylphenylalanine HMDB0002372 HMDB C17H17NO3 LIIPHJDKZNTNII-HNNXBMFYSA-N OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC1=CC=CC=C1 877 0.737 922 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 2.77
FAHFA 4:0/24:1 MSI2A Regular 0.969 451.378 [M-H]- 20 1.46 4014109 0.836 FAHFA 4:0/24:1 MDLB:0213991 MS-DIAL LipidBlast C28H52O4 LIMJAQUNDIERMF-YPKPFQOONA-N CCCCCCCCCCC=C/CCCC(CCCCCCCC(O)=O)OC(=O)CCC 563 0.816 687 708 LipidBlast-Neg 1.61
(2E)-3-[4-(BETA-D-GLUCOPYRANOSYLOXY)PHENYL]PROP-2-ENOIC ACID MSI2A InSource 6.551 222.1135 [M+CHO2]- 20 0.488 645294 0.934 4-O-beta-D-glucosyl-trans-4-coumaric acid (2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid CHEBI:83032 ChEBI C15H18O8 LJFYQZQUAULRDF-FDGSXQGBSA-N OC[C@H]1O[C@@H](Oc2ccc(C=CC(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 534 0.651 961 976 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 5.76
2,4-BIS(4-HYDROXYPHENYL)CYCLOBUTANE-1,3-DICARBOXYLIC ACID MSI2A Regular 3.35 327.087 [M-H]- 40 3.179 2017204 0.947 2,4-Bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylic Acid 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylic acid 668338 PubChem C18H16O6 LKRJTULSSBSRAS-UHFFFAOYSA-N C1=CC(=CC=C1C2C(C(C2C(=O)O)C3=CC=C(C=C3)O)C(=O)O)O 863 0.835 899 958 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 3.66
3-{[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE MSI2A Regular 7.75 609.1466 [M-H]- 40 1.963 1310713 0.996 Panasenoside 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one HMDB0037534 HMDB C27H30O16 LKZDFKLGDGSGEO-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O 854 0.835 943 949 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 8
FORMYLANTHRANILIC ACID MSI2A Regular 1.596 164.0352 [M-H]- 20 0.992 22985100 0.978 Formylanthranilic acid 2-formamidobenzoic acid Formylanthranilic acid HMDB0004089 HMDB C8H7NO3 LLLPDUXGHXIXIW-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1NC=O 838 0.952 991 995 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 2.37
N-STEAROYL TAURINE MSI2A InSource 2.268 502.2848 [M-H]- 40 1.134 2925424 0.959 N-stearoyl taurine N-octadecanoyl-taurine N-stearoyl taurine LMFA08020078 LipidMaps C20H41NO4S LMIJIHJZVURGQK-UHFFFAOYSA-N C(S(=O)(=O)O)CNC(=O)CCCCCCCCCCCCCCCCC 833 0.724 904 930 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 2.23
COATLINE B MSI2A Regular 6.49 433.1138 [M-H-H2O]- 40 3.078 2415187 0.946 Coatline B LMPK12120567 LipidMaps C21H24O11 LNVWGAALAQOWHF-UHFFFAOYSA-N C=1(C(=C(C(=CC1)C(C(CC2=CC(=C(C=C2)O)O)O)=O)O)C3C(C(C(C(O3)CO)O)O)O)O 809 0.806 864 881 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 2'-Hydroxy-dihydrochalcones 6.34
4,8-DIHYDROXY-3,7,8-TRIMETHYL-5,7-DIHYDROPYRANO[4,3-B]PYRAN-2-ONE MSI2A Regular 2.368 225.0768 [M-H]- 40 2.764 2447421 0.958 4,8-Dihydroxy-3,7,8-trimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one 4,8-dihydroxy-3,7,8-trimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one 54749171 PubChem C11H14O5 LORTWVPBXJUYJM-UHFFFAOYSA-N CC1C(C2=C(CO1)C(=C(C(=O)O2)C)O)(C)O 647 0.655 695 766 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Pyranones and derivatives 1.57
N-PALMITOYL TAURINE MSI2A InSource 2.872 444.2789 [M-H]- 40 1.311 4478486 0.978 N-palmitoyl taurine N-hexadecanoyl-taurine N-palmitoyl taurine LMFA08020080 LipidMaps C18H37NO4S LPDJCYFKKSLKRO-UHFFFAOYSA-N C(S(=O)(=O)O)CNC(=O)CCCCCCCCCCCCCCC 608 0.75 866 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 2.18
[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY][2-(METHYLAMINO)ETHOXY]PHOSPHINIC ACID MSI2A InSource 4.996 506.3261 [M-H]- 40 0.457 4436470 0.988 PE-NMe(18:1(9Z)/18:1(9Z)) [(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid HMDB0010565 HMDB C42H80NO8P LPXFOQGBESUDAX-NLEYBKGJSA-N [H][C@@](COC(=O)CCCCCCCC=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCC=C/CCCCCCCC 443 0.659 945 971 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Monomethylphosphatidylethanolamines 4.19
XANTHINE MSI2A Regular 5.423 151.026 [M-H]- 20 0.569 1856673 0.951 Xanthine 2,3,6,7-tetrahydro-1H-purine-2,6-dione Xanthine HMDB0000292 HMDB C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N O=C1NC2=C(NC=N2)C(=O)N1 581 0.935 957 999 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 4.95
L-LEUCYL-L-THREONINE MSI2A Regular 9.278 231.1346 [M-H]- 20 1.29 39562733 0.868 Leu-Thr L-leucyl-L-threonine CHEBI:73589 ChEBI C10H20N2O4 LRKCBIUDWAXNEG-CSMHCCOUSA-N CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O 795 0.89 936 961 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.4
3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE MSI2A InSource 2.119 339.0649 [M-H]- 40 1.534 22678249 0.928 3-[(4-Hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 3-(4-hydroxybenzyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone 371682 PubChem C14H16N2O3 LSGOTAXPWMCUCK-UHFFFAOYSA-N C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O 837 0.767 928 986 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.39
(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL 3,4,5-TRIHYDROXYBENZOATE MSI2A InSource 4.421 369.0285 [M-H-C7H4O4]- 40 3.649 944660 0.609 (-)-Epicatechin 3-O-gallate (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate HMDB0037944 HMDB C22H18O10 LSHVYAFMTMFKBA-TZIWHRDSSA-N OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1 616 0.688 746 921 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Catechin gallates 4.26
[(2R,3S)-5-(2-AMINO-6-KETO-1H-PURIN-9-YL)-3-HYDROXY-TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE MSI2A InSource 12.525 570.1359 [M-H]- 40 1.694 2191174 0.998 AC1L3XZJ [(2R,3S)-5-(2-amino-6-keto-1H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 135596592 PubChem C10H14N5O7P LTFMZDNNPPEQNG-YRZWDFBDSA-N C1[C@@H]([C@H](OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O 795 0.71 865 946 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine deoxyribonucleotides Purine 2'-deoxyribonucleoside monophosphates 12.19
ITACONIC ACID MSI2A InSource 4.27 411.1142 [M+OH]- 20 1.38 3836938 0.919 Itaconic acid 2-methylidenebutanedioic acid Itaconic acid HMDB0002092 HMDB C5H6O4 LVHBHZANLOWSRM-UHFFFAOYSA-N OC(=O)CC(=C)C(O)=O 244 0.736 614 743 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Branched fatty acids 4.33
[(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)(METHYL)AMINO]METHANESULFONIC ACID MSI2A InSource 3.772 220.0286 [M-H]- 40 0.229 1274633 0.967 metamizole [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid CHEBI:62088 ChEBI C13H17N3O4S LVWZTYCIRDMTEY-UHFFFAOYSA-N CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O 446 0.666 920 938 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 3.08
PYRIDOXINE MSI2A Regular 3.495 168.0664 [M-H]- 20 1.593 39947395 0.957 Pyridoxine 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol Pyridoxine HMDB0000239 HMDB C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N CC1=C(O)C(CO)=C(CO)C=N1 990 0.971 993 998 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Pyridoxines 4.11
(1S)-1,5-ANHYDRO-2-O-(ALPHA-L-RHAMNOPYRANOSYL)-1-[5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-8-YL]-D-GLUCITOL MSI2A InSource 7.164 563.141 [M-H]- 40 2.513 9824782 0.983 vitexin 2''-O-alpha-L-rhamnoside (1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol CHEBI:32298 ChEBI C27H30O14 LYGPBZVKGHHTIE-HUBYJIGHSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 916 0.849 948 957 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 6.61
L-TRYPTOPHYL-L-LEUCINE MSI2A Regular 5.923 316.1663 [M-H]- 40 1.752 1536069 0.978 Trp-Leu L-tryptophyl-L-leucine CHEBI:74871 ChEBI C17H23N3O3 LYMVXFSTACVOLP-ZFWWWQNUSA-N CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O 748 0.703 863 929 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.64
FAHFA 3:0/24:0 MSI2A Regular 0.966 439.3785 [M-H]- 20 1.308 16377176 0.963 FAHFA 3:0/24:0 MDLB:0213947 MS-DIAL LipidBlast C27H52O4 LYTPHUFXQVHDBL-UHFFFAOYNA-N CCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CC 564 0.857 671 679 LipidBlast-Neg 1.65
(2R,3R,4S,5S,6R)-2-[(2E)-6-HYDROXY-2,6-DIMETHYL-OCTA-2,7-DIENOXY]-6-[[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 5.875 509.2242 [M+CHO2]- 20 0.511 2672668 0.911 (2R,3R,4S,5S,6R)-2-[(2E)-6-Hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[(2E)-6-hydroxy-2,6-dimethyl-octa-2,7-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol 129008955 PubChem C21H36O11 MACZNRHYPPXPRL-ORGBDTRNSA-N C/C(=CCCC(C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O 587 0.771 830 835 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 6.79
2-HYDROXY-2-METHYL-BUTYRIC ACID MSI2A Regular 3.805 117.0558 [M-H]- 20 1.076 1325612 0.884 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methylbutanoic acid 2-hydroxy-2-methyl-butyric acid HMDB0001987 HMDB C5H10O3 MBIQENSCDNJOIY-UHFFFAOYSA-N CCC(C)(O)C(O)=O 409 0.863 909 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 2.84
2-[(10Z)-HEPTADEC-10-EN-1-YL]-6-HYDROXYBENZOIC ACID MSI2A InSource 1.182 377.2331 [M-H]- 40 1.854 6263605 0.991 2-(10-Heptadecenyl)-6-hydroxybenzoic acid 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid HMDB0038522 HMDB C24H38O3 MBYNDKVOZOAOIS-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1 743 0.745 863 957 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 1.33
(E,2S,3R)-5-(3-HYDROXY-2-METHYLOL-PHENYL)PENT-4-ENE-2,3-DIOL MSI2A InSource 1.518 223.0608 [M-H]- 20 1.791 2512313 0.792 (E,2S,3R)-5-[3-Hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol (E,2S,3R)-5-(3-hydroxy-2-methylol-phenyl)pent-4-ene-2,3-diol 14035461 PubChem C12H16O4 MCAIMPGCWVIODY-PHTUBKJSSA-N C[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)CO)O)O 250 0.654 726 788 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamyl alcohols Cinnamyl alcohols 2.13
SULFURIC ACID [(3S,5S,8R,9S,10S,13S,14S,17S)-17-ACETYL-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER MSI2A Regular 1.264 397.2043 [M-H]- 20 0.235 10951153 0.859 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate sulfuric acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester 3080643 PubChem C21H34O5S MENQCIVHHONJLU-FZCSVUEKSA-N CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C 610 0.762 999 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 1.78
(1-HYDROXYCYCLOPENTYL)(PHENYL)ACETIC ACID MSI2A Regular 1.138 135.0448 [M-H-C5H8O]- 20 0.589 452765 0.976 (1-hydroxycyclopentyl)phenylacetic acid (1-hydroxycyclopentyl)(phenyl)acetic acid CHEBI:59684 ChEBI C13H16O3 MHVVPVXRMHIATI-UHFFFAOYSA-N OC(=O)C(c1ccccc1)C1(O)CCCC1 753 0.885 999 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 1.4
SCHAFTOSIDE MSI2A Regular 8.121 563.1409 [M-H]- 40 4.176 6029306 0.985 schaftoside CHEBI:9047 ChEBI C26H28O14 MMDUKUSNQNWVET-VYUBKLCTSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1 956 0.924 962 976 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 7.18
(2S,3S,4AS)-2,3,7-TRIHYDROXY-9-METHOXY-4A-METHYL-3,4-DIHYDRO-2H-BENZO[C]CHROMEN-6-ONE MSI2A Regular 1.879 291.0873 [M-H]- 40 3.569 879252 0.75 Altenuene (2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one 34687 PubChem C15H16O6 MMHTXEATDNFMMY-WBIUFABUSA-N C[C@]12C[C@@H]([C@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O 449 0.661 651 731 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 2-benzopyrans 2-benzopyrans 1.62
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDE MSI2A Regular 1.273 573.2411 [M+OH]- 40 1.411 344091469 0.976 2-Hydroxy Atorvastatin Lactone 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(2-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide 10650434 PubChem C33H33FN2O5 MNECBMZJZFGTIK-JWQCQUIFSA-N CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O 894 0.844 942 952 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 1.68
SULFURIC ACID LAURYL ESTER MSI2A Regular 1.029 265.1477 [M-H]- 80 0.708 14916030 0.976 Lauryl sulfate sulfuric acid lauryl ester 8778 PubChem C12H26O4S MOTZDAYCYVMXPC-UHFFFAOYSA-N CCCCCCCCCCCCOS(=O)(=O)O 791 0.747 965 971 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters Sulfuric acid monoesters 1.48
3-(3,4-DIMETHOXYPHENYL)-1-(2-HYDROXY-4,6-DIMETHOXY-PHENYL)PROPAN-1-ONE MSI2A Regular 1.312 283.0609 [M-H-C3H10O]- 80 2.668 11364223 0.969 3-(3,4-Dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one 3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxy-phenyl)propan-1-one 12493013 PubChem C19H22O6 MQEOTHTYNCMSAN-UHFFFAOYSA-N COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC)OC)O)OC 719 0.692 842 886 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 2'-Hydroxy-dihydrochalcones 1.26
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE MSI2A Regular 1.634 413.2012 [M-H]- 80 0.61 2686979 0.629 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate NIST:1284628 NIST MS C21H34O6S MSAPJYZRJQHMSM-JRRMKBMNSA-N CC([C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O 630 0.736 958 997 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 2.42
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID MSI2A InSource 8.258 456.214 [M-H]- 40 3.052 455289 0.926 (2S)-2-[[(2R,3S)-2-Amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (2S)-2-[[(2R,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid 92148468 PubChem C15H22N2O4 MUFXDFWAJSPHIQ-TVYUQYBPSA-N CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N 716 0.731 824 929 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.15
1-METHYLXANTHINE MSI2A Regular 2.651 165.0418 [M-H]- 80 0.378 120615277 0.965 1-Methylxanthine 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 1-Methylxanthine HMDB0010738 HMDB C6H6N4O2 MVOYJPOZRLFTCP-UHFFFAOYSA-N CN1C(=O)NC2=C(NC=N2)C1=O 699 0.669 874 917 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.96
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACID MSI2A Regular 6.449 336.1082 [M-H]- 20 2.502 1372987 0.933 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetic acid 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]indol-3-yl]acetic acid 16108205 PubChem C16H19NO7 MVSQEPAOMLRIRW-YMILTQATSA-N C1=CC=C2C(=C1)C(=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC(=O)O 811 0.839 885 974 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues 1-pyranosylindoles 1-pyranosylindoles 5.77
4-(3-HYDROXYPROPYL)-2-METHOXYPHENOL MSI2A InSource 1.206 261.0436 [M-H]- 40 0.971 7774357 0.961 dihydroconiferyl alcohol 4-(3-hydroxypropyl)-2-methoxyphenol CHEBI:4559 ChEBI C10H14O3 MWOMNLDJNQWJMK-UHFFFAOYSA-N COc1cc(CCCO)ccc1O 512 0.695 877 950 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.46
2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-4-METHYL-VALERIC ACID MSI2A Regular 10.237 519.2672 [2M-H]- 20 0.513 1650997 0.922 h-gamma-Glu-leu-oh 2-[(4-amino-4-carboxy-butanoyl)amino]-4-methyl-valeric acid 4524287 PubChem C11H20N2O5 MYFMARDICOWMQP-UHFFFAOYSA-N CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N 662 0.651 965 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 9.44
3,5-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-7-METHOXY-4H-CHROMEN-4-ONE MSI2A Regular 1.15 329.0664 [M-H]- 40 3.691 9211250 0.949 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one HMDB0133830 HMDB C17H14O7 MYMGKIQXYXSRIJ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1 739 0.776 810 823 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavones Flavonols 1.91
(1S)-1,5-ANHYDRO-1-[5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-6-YL]-D-GLUCITOL MSI2A Regular 4.897 431.0982 [M-H]- 40 3.43 32961332 0.959 isovitexin (1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol CHEBI:18330 ChEBI C21H20O10 MYXNWGACZJSMBT-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1 905 0.839 928 936 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid C-glycosides 5.47
(2S,3S,4R,5S,6S)-2-[[(2R,3R,4R,5R)-5,6-DIHYDROXY-4-[[(2S,3R,4S,5S,6R)-5-HYDROXY-6-(HYDROXYMETHYL)-4-[[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-3-[[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-2-OXANYL]OXY]-2-OXANYL]OXY]-2-(HYDROXYMETHYL)-3-OXANYL]OXY]-6-METHYLOXANE-3,4,5-TRIOL MSI2A InSource 12.056 404.0808 [M+C2F3O2]- 20 0.583 2585734 1 Iso-B-pentasaccharide from human urine (2S,3S,4R,5S,6S)-2-[[(2R,3R,4R,5R)-5,6-dihydroxy-4-[[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2-(hydroxymethyl)-3-oxanyl]oxy]-6-methyloxane-3,4,5-triol 71308772 PubChem C30H52O24 NBSHZBYQWUYOIS-NCWFDBPASA-N C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O)O)CO)O)O)O 359 0.662 696 697 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.08
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-AMINO-3,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-1,3,26-TRIHYDROXY-12-METHYL-10-OXO-6,11,28-TRIOXATRICYCLO[22.3.1.05,7]OCTACOSA-8,14,16,18,20-PENTAENE-25-CARBOXYLIC ACID MSI2A InSource 5.219 227.0925 [M-H-CH2O3]- 40 2.989 549835 0.796 NATAMYCIN (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid 5284447 PubChem C33H47NO13 NCXMLFZGDNKEPB-FFPOYIOWSA-N C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O 500 0.666 648 850 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminoglycosides 5.91
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 3.977 471.3328 [M-H]- 40 1.928 17811915 0.969 1-Methylene-17-oxo-5alpha-androstane-3alpha-yl beta-D-glucopyranosiduronic acid (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-keto-10,13-dimethyl-1-methylene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid 101854984 PubChem C26H38O8 NEROJAIFUVJKBJ-HNRYTPJASA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C(=C)C[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C 916 0.795 942 967 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.73
L-LEUCYL-L-GLUTAMIC ACID MSI2A Regular 10.249 259.1295 [M-H]- 20 2.29 762110 0.688 Leu-Glu L-leucyl-L-glutamic acid CHEBI:74531 ChEBI C11H20N2O5 NFNVDJGXRFEYTK-YUMQZZPRSA-N CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O 679 0.727 798 898 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.4
2-[3-[4-[2-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)-1-METHYLOL-ETHOXY]-3-METHOXY-PHENYL]PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 4.692 443.0653 [M-H]- 40 2.208 3954994 0.89 2-[3-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[3-[4-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-methylol-ethoxy]-3-methoxy-phenyl]propoxy]-6-methylol-tetrahydropyran-3,4,5-triol 57509323 PubChem C26H36O12 NFUHNVZGHNEYRG-UHFFFAOYSA-N COC1=C(C=CC(=C1)CCCOC2C(C(C(C(O2)CO)O)O)O)OC(CO)C(C3=CC(=C(C=C3)O)OC)O 653 0.67 814 898 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Lignan glycosides Lignan glycosides 5.48
1-(2-FURFURYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID MSI2A Regular 4.08 208.0611 [M-H]- 20 0.79 12382455 0.993 1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid 1-(2-furfuryl)-5-keto-pyrrolidine-3-carboxylic acid 2777280 PubChem C10H11NO4 NFWHHUCJMAPGHE-UHFFFAOYSA-N C1C(CN(C1=O)CC2=CC=CO2)C(=O)O 310 0.691 850 896 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidones Oxoprolines 4.35
2-KETOGLUTARIC ACID DIETHYL ESTER MSI2A Regular 1.495 201.0763 [M-H]- 20 2.125 1553342 0.678 Diethyl 2-oxopentanedioate 2-ketoglutaric acid diethyl ester 80070 PubChem C9H14O5 NGRAIMFUWGFAEM-UHFFFAOYSA-N CCOC(=O)CCC(=O)C(=O)OCC 485 0.734 677 761 MONA Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Gamma-keto acids and derivatives 1.14
1,7-BIS(3,4-DIHYDROXYPHENYL)-6-HYDROXY-HEPTAN-3-ONE MSI2A Regular 1.397 345.134 [M-H]- 40 1.287 14484258 0.985 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxy-heptan-3-one 45783138 PubChem C19H22O6 NOFGKTVEZONBCG-UHFFFAOYSA-N C1=CC(=C(C=C1CCC(=O)CCC(CC2=CC(=C(C=C2)O)O)O)O)O 944 0.746 974 985 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 2.26
1,7-DIMETHYLURIC ACID MSI2A Regular 3.593 195.0524 [M-H]- 80 1.64 13284558 0.97 1,7-Dimethyluric acid 1,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 1,7-Dimethyluric acid HMDB0011103 HMDB C7H8N4O3 NOFNCLGCUJJPKU-UHFFFAOYSA-N CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2 791 0.727 923 938 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 3.95
1-(3,4-DIHYDROXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTAN-3-ONE MSI2A InSource 1.117 274.1447 [M-H-C7H6O]- 40 1.485 1241656 0.981 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 38361380 PubChem C19H22O4 NORHBOUZICGKOK-UHFFFAOYSA-N C1=CC(=CC=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O 838 0.765 885 906 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.79
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE MSI2A Regular 1.215 312.1239 [M-H]- 40 2.934 5611539 0.971 Moupinamide (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide HMDB0029365 HMDB C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N COC1=CC(C=CC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O 976 0.893 980 987 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 2
3-HYDROXYMETHYLGLUTARIC ACID MSI2A Regular 6.218 161.0454 [M-H]- 20 1.437 39354931 0.977 3-Hydroxymethylglutaric acid 3-hydroxy-3-methylpentanedioic acid 3-Hydroxymethylglutaric acid HMDB0000355 HMDB C6H10O5 NPOAOTPXWNWTSH-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(O)=O 815 0.964 992 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 6.36
2-[2-(4-SULFAMOYLPHENOXY)ETHYLTHIO]ACETIC ACID MSI2A InSource 4.651 382.978 [M-H]- 20 0 2634937 0.924 2-{[2-(4-Sulfamoylphenoxy)ethyl]sulfanyl}acetic acid 2-[2-(4-sulfamoylphenoxy)ethylthio]acetic acid 43241461 PubChem C10H13NO5S2 NRMJRNQEIUGANJ-UHFFFAOYSA-N C1=CC(=CC=C1OCCSCC(=O)O)S(=O)(=O)N 364 0.689 999 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 4.76
4-HYDROXYBENZOIC ACID [(3R,4S,8S,8AS)-3-HYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-8-[(Z)-2-METHYLBUT-2-ENOYL]OXY-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER MSI2A InSource 0.996 162.9825 [M-H]- 40 1.05 534332 0.525 [(3R,4S,8S,8As)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate 4-hydroxybenzoic acid [(3R,4S,8S,8aS)-3-hydroxy-3-isopropyl-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester 23928006 PubChem C27H36O6 NUXKLJINNAOFAH-GLKIMFHVSA-N C/C=C(/C)C(=O)O[C@H]1C=C(C[C@@H](C2[C@@]1(CC[C@]2(C(C)C)O)C)OC(=O)C3=CC=C(C=C3)O)C 555 0.718 863 983 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 0.98
(3R,4S,5R)-3,4-DIHYDROXY-5-[(1S,2R,3R)-1,2,3,4-TETRAHYDROXYBUTYL]TETRAHYDROFURAN-2-ONE MSI2A InSource 10.37 165.0405 [M-H]- 40 2.229 110837 0.884 D-Erythro-L-Talo-octono-1,4-lactone (3R,4S,5R)-3,4-dihydroxy-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetrahydrofuran-2-one 111248 PubChem C8H14O8 NUYDBDGECBIUPJ-FJPOHGBRSA-N C([C@H]([C@H]([C@@H]([C@@H]1[C@H]([C@H](C(=O)O1)O)O)O)O)O)O 558 0.708 900 968 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 10.01
2-(4-HYDROXYPHENYL)-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACETONITRILE MSI2A InSource 5.908 339.0929 [M+Cl]- 20 2.793 883121 0.768 2-(4-Hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile 2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-acetonitrile 5318256 PubChem C14H17NO7 NVLTYOJHPBMILU-MXNNCRBYSA-N C1=CC(=CC=C1C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 806 0.658 809 950 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.71
2,4-DIHYDROXY-3,5,6-TRIMETHYLBENZOIC ACID MSI2A Regular 1.607 151.0762 [M-H-CO2]- 20 1.445 726535 0.986 3,5-dimethylorsellinic acid 2,4-dihydroxy-3,5,6-trimethylbenzoic acid CHEBI:132131 ChEBI C10H12O4 NZGSNQJCTOMELT-UHFFFAOYSA-N C=1(C(=C(C(=C(C1C)O)C(=O)O)C)C)O 259 0.709 493 645 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 2.24
4-O-P-COUMAROYLQUINIC ACID MSI2A Regular 5.618 337.092 [M-H]- 20 1.132 15254025 0.817 4-O-p-Coumaroylquinic acid FDB001849 FoodDB C16H18O8 OADAWVUKOAWKPC-UHFFFAOYSA-N O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)C=CC1=CC=C(O)C=C1)C(O)=O 774 0.874 935 969 NIST20 HighRes MSMS NA NA NA NA NA 6.57
(2R)-2-ACETOXY-2-PHENYL-ACETIC ACID MSI2A Regular 1.191 193.0503 [M-H]- 20 0.461 2500807 0.912 (R)-2-Acetoxy-2-phenylacetic acid (2R)-2-acetoxy-2-phenyl-acetic acid 2733814 PubChem C10H10O4 OBCUSTCTKLTMBX-SECBINFHSA-N CC(=O)O[C@H](C1=CC=CC=C1)C(=O)O 593 0.859 984 991 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls Benzyloxycarbonyls 2.08
FAHFA 22:6/18:1 MSI2A Regular 0.9 607.4731 [M-H]- 20 2.267 2175307 0.829 FAHFA 22:6/18:1 MDLB:0213222 MS-DIAL LipidBlast C40H64O4 OCAHEGIAQAPFLP-PCCCIWOKNA-N CCCCCCCCC=C/C(CCCCCCC(O)=O)OC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 508 0.721 758 951 LipidBlast-Neg 1.56
1-HYDROXYPROPANE-1,2,3-TRICARBOXYLIC ACID MSI2A Regular 9.027 173.0091 [M-H-H2O]- 20 1.527 3577742 0.711 Isocitric acid 1-hydroxypropane-1,2,3-tricarboxylic acid HMDB0000193 HMDB C6H8O7 ODBLHEXUDAPZAU-UHFFFAOYSA-N OC(C(CC(O)=O)C(O)=O)C(O)=O 846 0.865 930 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 9.51
(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-DIHYDROXY-2,15-DIMETHYL-5-OXOTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADECAN-14-YL]PENTANOIC ACID MSI2A Regular 1.507 405.2644 [M-H]- 80 3.601 626067 0.827 3-Oxocholic acid (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid HMDB0000502 HMDB C24H38O5 OEKUSRBIIZNLHZ-DJDNIQJZSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O 434 0.728 727 845 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 2.34
1-(2,4-DIHYDROXYPHENYL)-2-(4-NITROPHENYL)ETHANONE MSI2A InSource 0.962 153.0194 [M-H]- 40 1.038 2304977 0.967 1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenyl)ethanone 1-(2,4-dihydroxyphenyl)-2-(4-nitrophenyl)ethanone 289658 PubChem C14H11NO5 OGFAWKRXZLGJSK-UHFFFAOYSA-N C1=CC(=CC=C1CC(=O)C2=C(C=C(C=C2)O)O)[N+](=O)[O-] 565 0.718 986 987 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbenes 1.91
(2R,3R,3AR,6S,6AR)-2,3,6-TRIHYDROXY-3,3A,6,6A-TETRAHYDRO-2H-FURO[3,2-B]FURAN-5-ONE MSI2A Regular 6.919 175.0245 [M-H]- 20 2.259 3419793 0.926 beta-D-Glucurono-gamma-lactone (2R,3R,3aR,6S,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one 6971257 PubChem C6H8O6 OGLCQHRZUSEXNB-APMUVNQYSA-N [C@H]1([C@@H]2[C@@H]([C@@H](C(=O)O2)O)O[C@H]1O)O 791 0.738 850 937 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Furofurans Isosorbides Isosorbides 6.1
2-(3-METHYLBENZYL)SUCCINIC ACID MSI2A Regular 1.568 221.0816 [M-H]- 20 1.913 614612 0.802 3-Methylbenzylsuccinic acid 2-(3-methylbenzyl)succinic acid 228104 PubChem C12H14O4 OHQFGTDAUDLCBG-UHFFFAOYSA-N CC1=CC(=CC=C1)CC(CC(=O)O)C(=O)O 357 0.74 742 824 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids 1.73
2-METHYL-6-{[3,4,5-TRIHYDROXY-6-(2-PHENYLETHOXY)OXAN-2-YL]METHOXY}OXANE-3,4,5-TRIOL MSI2A InSource 4.785 475.1738 [M+CHO2]- 20 2.39 1193846 0.87 Phenethyl rutinoside 2-methyl-6-{[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol HMDB0032622 HMDB C20H30O10 OKUGUNDXBGUFPA-UHFFFAOYSA-N CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O 864 0.83 919 968 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 4.86
(3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2-YL]OXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2,3,5-TRIOL MSI2A InSource 11.87 221.0662 [M-H-H2O]- 20 2.875 197033 1 Laminaritetraose (3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,5-triol 71312211 PubChem C24H42O21 OLBQXBHLZOAVSV-UKPDYPBGSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@@H]([C@H](OC([C@@H]4O)O)CO)O)CO)O)CO)O)O)O)O)O 615 0.654 738 926 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.86
2-[[6-(4-ALLYLPHENOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 6.216 739.2101 [M-H]- 20 1.765 7726299 1 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol 2-[[6-(4-allylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol 45360023 PubChem C21H30O11 OLRLUJCFUDJRGB-UHFFFAOYSA-N C=CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O 618 0.663 731 980 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 6.02
3-PHENYL-1-[2,4,6-TRIHYDROXY-3,5-BIS[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]PHENYL]PROPAN-1-ONE MSI2A InSource 6.406 549.1617 [M-H]- 40 4.138 1082079 0.848 3-Phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]phenyl]propan-1-one 51136514 PubChem C27H34O14 OMPFZUXZCIVLSI-DBGLWBBTSA-N C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 640 0.712 739 817 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 2'-Hydroxy-dihydrochalcones 6.53
1-(2-HYDROXYPHENYL)-2-PYRROLIDONE MSI2A InSource 2.421 220.0615 [M-H]- 40 1.779 1141556 0.956 1-(2-Hydroxyphenyl)pyrrolidin-2-one 1-(2-hydroxyphenyl)-2-pyrrolidone 695303 PubChem C10H11NO2 OSQBCSHERZVUGW-UHFFFAOYSA-N C1CC(=O)N(C1)C2=CC=CC=C2O 737 0.776 845 968 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 1.7
4-[2-HYDROXY-2,6,6-TRIMETHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CYCLOHEXYLIDENE]BUT-3-EN-2-ONE MSI2A Regular 3.639 431.1915 [M+CHO2]- 20 2.284 7450228 0.927 4-[2-Hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one 4-[2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-cyclohexylidene]but-3-en-2-one 45783010 PubChem C19H30O8 OSUSRWMGHUUXBY-OHWUEDFNSA-N CC(=O)C=C=C1C(CC(CC1(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 937 0.849 951 978 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 3.22
4-BENZOYLOXYBENZOIC ACID MSI2A Regular 1.592 121.0292 [M-H-C7H4O2]- 20 0.068 2954275 0.957 4-(Benzoyloxy)benzoic acid 4-benzoyloxybenzoic acid 119979 PubChem C14H10O4 OUANAAHOQVMJCH-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)O 610 0.997 999 999 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Depsides and depsidones Depsides and depsidones 1.7
3-SULFOPROPANOIC ACID MSI2A InSource 9.336 243.0177 [M-H]- 40 1.221 173996507 0.969 3-sulfopropanoic acid 3-sulfopropanoic acid CHEBI:74031 ChEBI C3H6O5S OURSFPZPOXNNKX-UHFFFAOYSA-N OC(=O)CCS(O)(=O)=O 733 0.65 917 954 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 9.04
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-6-(3,4,5-TRIHYDROXYOXAN-2-YL)-4H-CHROMEN-4-ONE MSI2A Regular 8.158 563.142 [M-H]- 40 3.37 265243 0.88 Corymboside 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one HMDB0030803 HMDB C26H28O14 OVMFOVNOXASTPA-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OCC(O)C(O)C2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 501 0.673 706 830 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 7.18
N-[(2S,3R,4R,5S,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]ETHANIMIDIC ACID MSI2A Regular 7.807 266.0879 [M+HCO2]- 20 1.824 41706908 0.983 N-acetyl-alpha-D-glucosamine N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid DB03740 DrugBank C8H15NO6 OVRNDRQMDRJTHS-PVFLNQBWSA-N [H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O 959 0.823 966 976 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acyl-alpha-hexosamines 7.05
2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE MSI2A Regular 5.474 463.0883 [M-H]- 40 2.932 11738410 0.852 Quercetin 3-galactoside 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one HMDB0030775 HMDB C21H20O12 OVSQVDMCBVZWGM-DTGCRPNFSA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O 910 0.868 943 962 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 5.83
2-(16,18-DIKETO-17-AZAPENTACYCLO[6.6.5.02,7.09,14.015,19]NONADECA-2,4,6,9,11,13-HEXAEN-17-YL)ACETIC ACID MSI2A InSource 3.844 189.9816 [M-H-C15H10O2]- 40 1.981 253018 0.991 2-(16,18-Dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetic acid 2-(16,18-diketo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetic acid 231529 PubChem C20H15NO4 OWTGLTJTLFMMFW-UHFFFAOYSA-N C1=CC=C2C3C4C(C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)CC(=O)O 287 0.721 639 795 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Aryltetralin lignans Aryltetralin lignans 3.77
CATECHIN 7-O-APIOFURANOSIDE MSI2A InSource 4.856 369.0283 [M-H]- 40 3.306 7157787 0.941 Catechin 7-O-apiofuranoside LMPK12020058 LipidMaps C20H22O10 OZEIRJMOKXRLCR-AXDKOMKPSA-N C1(=CC(=C2C(=C1)O[C@@H]([C@H](C2)O)C3=CC=C(C(=C3)O)O)O)O[C@H]4[C@@H]([C@@](CO4)(O)CO)O 800 0.769 847 893 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Catechins 4.37
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 6.082 479.1406 [2M-H]- 20 1.666 10146287 0.964 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol 38358266 PubChem C19H25NO10 PCEVWHNBXIFFPJ-OTCFHACESA-N C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CNC4=CC=CC=C43)O)O)O)O)(CO)O 657 0.662 678 832 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 6.83
N-ACETYLTHREONINE MSI2A InSource 9.505 116.0715 [M-H-C2H4O]- 20 1.493 106081 0.64 N-Acetylthreonine (2S,3R)-2-acetamido-3-hydroxybutanoic acid N-acetylthreonine HMDB0062557 HMDB C6H11NO4 PEDXUVCGOLSNLQ-WUJLRWPWSA-N C[C@@H](O)[C@H](NC(C)=O)C(O)=O 450 0.661 695 834 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 9.48
4-[5-(6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTOXY]-4-KETO-BUTYRIC ACID MSI2A Regular 1.659 453.2851 [M+FA-H]- 20 0.213 441817469 0.967 4-[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid 4-[5-(6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl)-3-methyl-pentoxy]-4-keto-butyric acid 60208906 PubChem C24H40O5 PEFFBGFCZXFQSX-UHFFFAOYSA-N CC(CCC1C(=C)CCC2C1(CCC(C2(C)C)O)C)CCOC(=O)CCC(=O)O 347 0.715 915 924 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.63
(3S,4R,5R)-1,3,5,6-TETRAHYDROXY-4-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE MSI2A Regular 11.985 161.0454 [M-H-C6H12O6]- 20 2.133 74253 0.96 MFCD00151469 (3S,4R,5R)-1,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one 3037557 PubChem C12H22O11 PFCRQPBOOFTZGQ-VZXVHDRGSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C(=O)CO)O)O)O)O)O 435 0.717 839 862 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.26
CATECHIN MSI2A InSource 3.163 375.1082 [M-H-H2O]- 40 3.657 1618006 0.732 Catechin (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol Catechin HMDB0002780 HMDB C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 627 0.708 757 792 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Catechins 2.43
5-[(E)-2-(3-HYDROXY-4-METHOXY-PHENYL)VINYL]RESORCINOL MSI2A InSource 1.24 337.0387 [3M-H]- 40 3.299 587479 0.601 Rhapontigenin 5-[(E)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]resorcinol 5320954 PubChem C15H14O4 PHMHDRYYFAYWEG-NSCUHMNNSA-N COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O)O 700 0.688 792 928 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Stilbenes NA Stilbenes 1.77
5-(4-HYDROXYPENTYL)RESORCINOL MSI2A InSource 2.089 269.0665 [M-H]- 40 1.754 812619 0.911 5-(4-Hydroxypentyl)benzene-1,3-diol 5-(4-hydroxypentyl)resorcinol 129008856 PubChem C11H16O3 PIJHLJYFYMNUMA-UHFFFAOYSA-N CC(CCCC1=CC(=CC(=C1)O)O)O 359 0.686 709 825 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Resorcinols 1.6
5-ETHANOYL-8-OXIDANYL-1H-QUINOLIN-2-ONE MSI2A InSource 2.617 239.9971 [M-H]- 40 1.234 9986001 0.86 5-Acetyl-8-hydroxy-1H-quinolin-2-one 5-ethanoyl-8-oxidanyl-1H-quinolin-2-one 11983895 PubChem C11H9NO3 PJVZAXRWCFBQFH-UHFFFAOYSA-N CC(=O)C1=C2C=CC(=O)NC2=C(C=C1)O 732 0.666 926 938 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroxyquinolones 2.06
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID 2-BORNYL ESTER MSI2A InSource 1.279 347.0438 [M-H]- 40 1.963 29370125 0.952 (4,7,7-Trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid 2-bornyl ester 5315483 PubChem C20H26O4 PKAIECBWQZFYRP-SOFGYWHQSA-N CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C)C 902 0.786 888 908 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 1.17
2-[5-[3,4-DIHYDROXY-6-METHYL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-2-(8-HYDROXY-5',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROPYRAN]-16-YL)OXY-6-METHYL-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 4.628 783.4175 [M-H-C6H10O4]- 20 0.182 11144316 0.993 2-[5-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol 2-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-(8-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-tetrahydropyran]-16-yl)oxy-6-methyl-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 24121280 PubChem C51H82O21 PMTDHEPUPHYRST-UHFFFAOYSA-N CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1 416 0.757 904 909 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 4.57
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL MSI2A Regular 4.803 395.1434 [2M-H]- 20 0.401 166954924 0.977 5-Acetylamino-6-amino-3-methyluracil N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide 5-Acetylamino-6-amino-3-methyluracil HMDB0004400 HMDB C7H10N4O3 POQOTWQIYYNXAT-UHFFFAOYSA-N CN1C(=O)NC(N)=C(NC(C)=O)C1=O 873 0.766 986 987 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds N-arylamides N-acetylarylamines 5.27
2-HEXOXY-6-[(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 4.382 441.1972 [M+CHO2]- 20 1.372 3015978 0.915 2-Hexoxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol 2-hexoxy-6-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-3,4,5-triol 45359546 PubChem C17H32O10 PSYNCYUUTFEJHA-UHFFFAOYSA-N CCCCCCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O 699 0.718 818 828 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 4.58
2,3-DIVANILLYLBUTANE-1,4-DIOL MSI2A InSource 1.177 427.1067 [M+CHO2]- 40 2.701 8840666 0.948 1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]- 2,3-divanillylbutane-1,4-diol 586372 PubChem C20H26O6 PUETUDUXMCLALY-UHFFFAOYSA-N COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O 733 0.763 830 897 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Dibenzylbutanediol lignans 1.86
PALATINOSE MSI2A Regular 11.543 341.107 [M-H]- 20 2.966 753408 0.812 PALATINOSE Palatinose 439559 PubChem C12H22O11 PVXPPJIGRGXGCY-TZLCEDOOSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O 457 0.709 662 834 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 11.78
L-TRYPTOPHYL-L-GLUTAMIC ACID MSI2A Regular 10.553 332.1244 [M-H]- 20 1.936 1091579 0.964 Trp-Glu L-tryptophyl-L-glutamic acid CHEBI:74869 ChEBI C16H19N3O5 PWIQCLSQVQBOQV-AAEUAGOBSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O 704 0.826 874 924 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.97
ARABINOSE MSI2A Regular 9.069 131.035 [M-H-H2O]- 20 1.957 146838 0.884 D-Arabinose (2S,3R,4R)-2,3,4,5-tetrahydroxypentanal Arabinose HMDB0029942 HMDB C5H10O5 PYMYPHUHKUWMLA-WDCZJNDASA-N OC[C@@H](O)[C@@H](O)[C@H](O)C=O 522 0.798 664 688 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentoses 8.2
(Z)-3-(4-HYDROXYPHENYL)-N-[4-[[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]BUTYL]ACRYLAMIDE MSI2A InSource 1.675 286.0389 [2M-H]- 40 0.685 6923827 0.977 (Z)-3-(4-Hydroxyphenyl)-N-[4-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide (Z)-3-(4-hydroxyphenyl)-N-[4-[[(Z)-3-(4-hydroxyphenyl)acryloyl]amino]butyl]acrylamide 45783230 PubChem C22H24N2O4 PYVBFDCHJDMSMM-PVRNWPCDSA-N C1=CC(=CC=C1/C=CC(=O)NCCCCNC(=O)/C=CC2=CC=C(C=C2)O)O 637 0.711 913 937 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 1.98
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 5.268 464.3146 [M-H]- 40 0.384 10530896 0.985 LysoPE(18:1(9Z)/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid HMDB0011506 HMDB C23H46NO7P PYVRVRFVLRNJLY-MZMPXXGTSA-N [H][C@@](O)(COC(=O)CCCCCCCC=C/CCCCCCCC)COP(O)(=O)OCCN 650 0.668 957 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.17
2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OL MSI2A InSource 2.061 314.0603 [M-H]- 40 2.114 4324413 0.949 5-O-Desmethyl Omeprazole Sulfide 2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]-3H-benzimidazol-5-ol 46781186 PubChem C16H17N3O2S QAPIOBRWGYAHRI-UHFFFAOYSA-N CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)O 892 0.702 899 919 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 1.62
4-ACETAMIDOBENZOIC ACID MSI2A Regular 2.796 178.0512 [M-H]- 20 1.36 143752 0.943 4-acetamidobenzoic acid 4-acetamidobenzoic acid DB04500 DrugBank C9H9NO3 QCXJEYYXVJIFCE-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)C(O)=O 453 0.758 866 997 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 2.64
MELILOTOCARPAN B MSI2A Regular 1.961 285.0764 [M-H]- 40 3.636 8167631 0.745 Melilotocarpan B 5-methoxy-8,17-dioxatetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,14-diol HMDB0029527 HMDB C16H14O5 QDFJNOVWEADTGJ-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1)C1OC3=C(C=CC(O)=C3)C1CO2 648 0.68 731 794 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Pterocarpans 1.55
L-METHIONINE S-OXIDE MSI2A InSource 11.811 164.0378 [M-H]- 20 1.719 1957391 0.941 L-methionine S-oxide L-methionine S-oxide CHEBI:17016 ChEBI C5H11NO3S QEFRNWWLZKMPFJ-YGVKFDHGSA-N CS(=O)CC[C@H](N)C(O)=O 968 0.883 985 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 12.03
FAHFA 16:0/3:0 MSI2A Regular 1.047 327.2534 [M-H]- 20 1.281 2548544 0.7 FAHFA 16:0/3:0 MDLB:0211462 MS-DIAL LipidBlast C19H36O4 QEYBJRUFQPDBLY-UHFFFAOYNA-N CCCCCCCCCCCCCCCC(=O)OC(C)C(O)=O 767 0.925 935 958 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.9
4-(6-KETO-2-METHYL-PYRAN-3-YL)BUTYRIC ACID MSI2A Regular 1.555 135.0448 [M-H-C2H4O2]- 20 0.231 688977 0.982 4-(2-Methyl-6-oxopyran-3-yl)butanoic acid 4-(6-keto-2-methyl-pyran-3-yl)butyric acid 75528932 PubChem C10H12O4 QFJCZUUIDDALPA-UHFFFAOYSA-N CC1=C(C=CC(=O)O1)CCCC(=O)O 545 0.735 957 957 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Pyranones and derivatives 1.59
2-[(3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-6-(2-METHYLBUTOXY)TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 4.523 427.182 [M+CHO2]- 20 1.772 8390071 0.796 2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methylbutoxy)oxane-3,4,5-triol 2-[(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)oxymethyl]-6-(2-methylbutoxy)tetrahydropyran-3,4,5-triol 129008895 PubChem C16H30O10 QGZWEFZSPCYRKL-UHFFFAOYSA-N CCC(C)COC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O 839 0.764 891 971 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 5.41
KETOISOVALERIC ACID MSI2A Regular 2.438 115.0397 [M-H]- 20 0.433 3530152 0.976 alpha-Ketoisovaleric acid 3-methyl-2-oxobutanoic acid Ketoisovaleric acid HMDB0000019 HMDB C5H8O3 QHKABHOOEWYVLI-UHFFFAOYSA-N CC(C)C(=O)C(O)=O 717 0.971 965 975 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 3.2
(2-{[(2R)-2-[(9Z)-HEXADEC-9-ENOYLOXY]-3-(HEXADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.488 776.5442 [M+HCOO]- 20 1.106 36460132 0.994 PC(16:0/16:1(9Z)) (2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007969 HMDB C40H78NO8P QIBZFHLFHCIUOT-NPBIGWJUSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCC 680 0.792 866 899 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
ALPHA-D-MANNOPYRANOSYL-(1->3)-D-MANNOPYRANOSE MSI2A Regular 11.898 455.1015 [M+C2F3O2]- 20 0.525 10633299 0.931 alpha-D-Manp-(1->3)-D-Manp alpha-D-mannopyranosyl-(1->3)-D-mannopyranose CHEBI:53451 ChEBI C12H22O11 QIGJYVCQYDKYDW-VXSGSMIHSA-N OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O 454 0.748 894 948 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 12.24
N-[2-(5-HYDROXY-1H-INDOL-3-YL)ETHYL]-5Z,8Z,11Z,14Z-EICOSATETRAENAMIDE MSI2A InSource 1.91 303.1346 [M-H]- 40 2.719 5501430 0.915 Arachidonoyl Serotonin N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-5Z,8Z,11Z,14Z-eicosatetraenamide LMFA08020141 LipidMaps C30H42N2O2 QJDNHGXNNRLIGA-DOFZRALJSA-N C(CCC/C=CC/C=CC/C=CC/C=CCCCCC)(=O)NCCC=1C=2C(NC1)=CC=C(C2)O 639 0.663 751 949 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Long-chain N-acylserotonins 1.96
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)CHROMAN-4-ONE MSI2A Regular 6.556 433.113 [M-H]- 20 1.477 7537972 0.964 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)chroman-4-one 23502664 PubChem C21H22O10 QKPKGDDHOGIEOO-UHFFFAOYSA-N C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O 841 0.844 945 979 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid C-glycosides 5.74
3-SULFOBENZOIC ACID MSI2A InSource 4.392 194.9969 [M-H]- 40 0.652 31268680 0.957 3-Sulfobenzoic acid 3-sulfobenzoic acid 8477 PubChem C7H6O5S QMWGSOMVXSRXQX-UHFFFAOYSA-N C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)O 608 0.681 933 940 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Sulfobenzoic acids 5.37
(2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-7,9,13-TRIMETHYL-5'-METHYLENE-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROPYRAN]-16-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 3.637 249.0977 [M-H]- 20 2.295 1732328 0.916 (2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-methyloxane-3,4,5-triol (2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 45360251 PubChem C45H70O16 QNYOCAYOHKMFCQ-OLPWHGRMSA-N C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CCC(=C)CO9 842 0.755 886 915 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 4
(2E,6E,10E)-13-[(2R)-6-HYDROXY-2,8-DIMETHYL-CHROMAN-2-YL]-2,6,10-TRIMETHYL-TRIDECA-2,6,10-TRIENOIC ACID MSI2A InSource 1.011 389.2696 [M-H]- 80 1.431 12488004 0.963 trans-delta-Tocotrienoloic acid (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-chroman-2-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid 10455173 PubChem C27H38O4 QOFWRHWADNWKSU-LRXIOGKNSA-N CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C(=O)O)O 700 0.685 906 911 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Vitamin E compounds 1.36
(3E,5E)-2-(4-KETO-4-METHOXY-BUTYL)NONA-3,5-DIENOIC ACID MSI2A InSource 1.121 297.1337 [M-H]- 20 1.379 12471404 0.891 (3E,5E)-2-(4-Methoxy-4-oxobutyl)nona-3,5-dienoic acid (3E,5E)-2-(4-keto-4-methoxy-butyl)nona-3,5-dienoic acid 102571617 PubChem C14H22O4 QPFWOYDHBWPHSS-SBIWHPGTSA-N CCC/C=C/C=C/C(CCCC(=O)OC)C(=O)O 381 0.652 812 923 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.43
(4AR)-5-HYDROXY-7-ISOPROPYL-6-METHOXY-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID MSI2A InSource 1.115 331.1913 [M-H]- 40 2.733 21357233 0.962 (4Ar)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid (4aR)-5-hydroxy-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid 23843959 PubChem C21H30O4 QQNSARJGBPMQDI-MZVUKIKXSA-N CC(C)C1=C(C(=C2C(=C1)CCC3[C@@]2(CCCC3(C)C)C(=O)O)O)OC 729 0.71 812 883 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.58
GAMMA-TOCOPHEROL MSI2A InSource 0.986 403.2852 [M-H]- 80 1.494 24883963 0.975 gamma-tocopherol (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol Gamma-tocopherol LMPR02020065 LipidMaps C28H48O2 QUEDXNHFTDJVIY-DQCZWYHMSA-N C=1(C(=CC2=C(C1C)O[C@](CC2)(C)CCC[C@@](CCC[C@@](CCCC(C)C)(C)[H])(C)[H])O)C 863 0.703 923 928 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocopherols 1.23
6-{[4-FORMYL-2-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-8A-({[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CARBONYL)-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YL]OXY}-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID MSI2A InSource 4.816 561.38 [M-H]- 40 1.708 3502437 0.971 Oleragenoside 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid HMDB0036943 HMDB C42H64O16 QUKCKUMUBOPETR-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O 552 0.705 789 862 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene saponins 4.9
(2E)-3-(3-HYDROXY-4-METHOXYPHENYL)PROP-2-ENOIC ACID MSI2A InSource 1.823 273.0072 [M-H]- 40 1.309 44511269 0.969 Isoferulic acid (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid HMDB0000955 HMDB C10H10O4 QURCVMIEKCOAJU-HWKANZROSA-N COC1=C(O)C=C(C=CC(O)=O)C=C1 803 0.734 924 962 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 1.82
2-HYDROXY-6-[(8Z,11Z)-PENTADECA-8,11,14-TRIENYL]BENZOIC ACID MSI2A Regular 0.972 341.2118 [M-H]- 40 1.361 75394536 0.977 Anacardic acid 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid LMPK15040001 LipidMaps C22H30O3 QUVGEKPNSCFQIR-UTOQUPLUSA-N C1=CC(=C(C(=C1)CCCCCCC/C=CC/C=CCC=C)C(=O)O)O 896 0.811 955 959 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 1.38
ARABINONIC ACID MSI2A Regular 10.34 165.0405 [M-H]- 20 1.935 1395140 0.701 Arabinonic acid (2S,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid Arabinonic acid HMDB0000539 HMDB C5H10O6 QXKAIJAYHKCRRA-JJYYJPOSSA-N OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O 642 0.771 797 916 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 9.42
(1R,3R,4S,5R)-1,3,4-TRIHYDROXY-5-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 5.607 367.1025 [M-H]- 20 0.597 68547533 0.938 3-Feruloylquinic acid (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-cyclohexanecarboxylic acid 10133609 PubChem C17H20O9 RAGZUCNPTLULOL-KQJPBSFVSA-N COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O 782 0.902 971 973 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 6.44
4-(2,3-DIHYDRO-1H-PERIMIDIN-2-YL)PYROCATECHOL MSI2A InSource 2.383 152.0354 [M-H]- 40 2.345 1057858 0.949 4-(2,3-Dihydro-1H-perimidin-2-yl)benzene-1,2-diol 4-(2,3-dihydro-1H-perimidin-2-yl)pyrocatechol 761631 PubChem C17H14N2O2 RBGFUFBYYJRGBW-UHFFFAOYSA-N C1=CC2=C3C(=C1)NC(NC3=CC=C2)C4=CC(=C(C=C4)O)O 779 0.785 853 910 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthalenes 2.26
4-[(2-HYDROXY-1-NAPHTHYL)AZO]BESYLIC ACID MSI2A InSource 3.208 193.0177 [M-H-C10H6NO]- 80 0.468 2097596 0.94 4-((2-Hydroxy-1-naphthyl)azo)benzenesulphonic acid 4-[(2-hydroxy-1-naphthyl)azo]besylic acid 11315 PubChem C16H12N2O4S RDUJRVXKAIVTDH-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)O)O 523 0.712 962 975 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthols and derivatives Naphthols and derivatives 2.26
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL MSI2A Regular 4.906 197.0676 [M-H-CO]- 20 1.73 21860991 0.958 5-Acetylamino-6-formylamino-3-methyluracil N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide 5-Acetylamino-6-formylamino-3-methyluracil HMDB0011105 HMDB C8H10N4O4 RDZNZFGKEVDNPK-UHFFFAOYSA-N CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O 980 0.966 985 993 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydroxypyrimidines 4.82
2-(2-ALLYLPHENOXY)ACETIC ACID MSI2A InSource 0.856 205.0505 [M-H]- 40 2.49 497673 0.881 (2-Allyl-phenoxy)-acetic acid 2-(2-allylphenoxy)acetic acid 246764 PubChem C11H12O3 REOCVFHCRZMTTR-UHFFFAOYSA-N C=CCC1=CC=CC=C1OCC(=O)O 462 0.68 617 899 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 1.8
N-MESYL-6-(2-PROPARGYLOXYPHENYL)HEXANAMIDE MSI2A InSource 1.302 301.1441 [M-H-C4H6SO2]- 40 2.237 10252067 0.756 MS-PPOH N-mesyl-6-(2-propargyloxyphenyl)hexanamide 10087567 PubChem C16H21NO4S REUHFEYPDFRRGJ-UHFFFAOYSA-N CS(=O)(=O)NC(=O)CCCCCC1=CC=CC=C1OCC#C 688 0.684 832 867 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 1.33
2-({[3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}METHYL)-6-{[(2Z)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}OXANE-3,4,5-TRIOL MSI2A Regular 3.907 493.2283 [M+CHO2]- 20 1.328 1394388 0.727 Acuminoside 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol HMDB0029347 HMDB C21H36O10 RFFYIBOJHUSIGD-QPEQYQDCSA-N CC(C)=CCCC(C)=C/COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O 604 0.772 800 867 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 3.11
(2-HEXADECANOYLOXY-3-TETRADECANOYLOXY-PROPYL) 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2A Regular 3.588 750.5282 [M+HCOO]- 20 1.037 18138589 0.991 (2-Hexadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (2-hexadecanoyloxy-3-tetradecanoyloxy-propyl) 2-(trimethylammonio)ethyl phosphate 10169024 PubChem C38H76NO8P RFVFQQWKPSOBED-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C 836 0.871 902 918 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 4
GLUCONIC ACID MSI2A InSource 11.349 165.0405 [M-H]- 40 2.383 149274 0.929 Gluconic acid (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid Gluconic acid HMDB0000625 HMDB C6H12O7 RGHNJXZEOKUKBD-SQOUGZDYSA-N OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O 434 0.67 792 960 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 11
6-AMINO-7H-PURIN-8-OL MSI2A Regular 5.23 150.0417 [M-H]- 40 2.445 676170 0.965 8-Hydroxyadenine 6-amino-7H-purin-8-ol HMDB0000542 HMDB C5H5N5O RGKBRPAAQSHTED-UHFFFAOYSA-N NC1=NC=NC2=C1NC(O)=N2 730 0.819 890 952 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Purinones 4.96
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID MSI2A Regular 1.634 405.2646 [M-H]- 80 3.506 17577058 0.961 (3|A,5|A,12|A)-3,12-Dihydroxy-7-oxo-cholan-24-oic Acid (4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid 46783581 PubChem C24H38O5 RHCPKKNRWFXMAT-QHMGNDAISA-N C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 876 0.803 911 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 2.29
(4Z)-3,5,5-TRIMETHYL-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXYBUTYLIDENE]CYCLOHEX-2-EN-1-ONE MSI2A InSource 5.105 471.1712 [M+CHO2]- 20 2.176 6834317 0.961 (4Z)-3,5,5-Trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutylidene]cyclohex-2-en-1-one (4Z)-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxybutylidene]cyclohex-2-en-1-one 129008951 PubChem C24H38O11 RHMAUENMPZLXOX-OPCZWOBISA-N CC=CC(=O)CC(/C1=C/CC(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)(C)C 902 0.789 937 954 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 5.69
N-AMIDINO-L-GLUTAMATE MSI2A Regular 12.593 146.0455 [M-H-CH2N2]- 20 1.183 858926 0.992 N-Amidino-L-glutamate CHEBI:7246 ChEBI C6H11N3O4 RHVVRMJOHATSPD-VKHMYHEASA-N NC(=N)N[C@@H](CCC(O)=O)C(O)=O 782 0.889 965 979 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 12.91
(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE MSI2A Regular 11.9 377.0846 [M+Cl]- 20 1.997 51663604 0.979 6-O-alpha-D-Glucopyranosyl-D-fructose (3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one 83686 PubChem C12H22O11 RJPPRBMGVWEZRR-WTZPKTTFSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O 962 0.911 971 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.26
SULFURIC ACID [(1R,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTYL] ESTER MSI2A InSource 13.216 421.0657 [M-H]- 80 1.012 1760872 0.936 N-Acetyl-D-galactosamine 4-sulfate sulfuric acid [(1R,2R,3R)-3-acetamido-1-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-keto-butyl] ester 170758 PubChem C8H15NO9S RKFMAQNDSSSRTH-OSMVPFSASA-N CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)OS(=O)(=O)O)O 663 0.659 842 858 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 12.5
(E)-4-HYDROXYNON-2-ENOIC ACID MSI2A Regular 1.321 343.2124 [2M-H]- 40 3.271 2614069 0.915 4-Hydroxy-2-nonenoic acid (E)-4-hydroxynon-2-enoic acid 10442150 PubChem C9H16O3 RLNIWODKAMVILO-VOTSOKGWSA-N CCCCCC(/C=C/C(=O)O)O 712 0.747 822 870 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 1.98
2-(4-BROMO-2-METHYL-PHENOXY)ACETIC ACID MSI2A InSource 1.785 487.2066 [M-H-C2H2O2]- 40 0 486241 0.912 2-(4-Bromo-2-methylphenoxy)acetic acid 2-(4-bromo-2-methyl-phenoxy)acetic acid 248359 PubChem C9H9BrO3 RPRFEMOMSGWISD-UHFFFAOYSA-N CC1=C(C=CC(=C1)Br)OCC(=O)O 552 0.692 989 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 1.84
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A Regular 5.93 424.246 [M-H]- 20 0.751 953588 0.95 LysoPE(14:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(tetradecanoyloxy)propoxy]phosphinic acid HMDB0011500 HMDB C19H40NO7P RPXHXZNGZBHSMJ-GOSISDBHSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN 307 0.856 961 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.24
FAHFA 2:0/24:1 MSI2A Regular 1.002 423.3471 [M-H]- 20 0.856 7919298 0.937 FAHFA 2:0/24:1 MDLB:0213907 MS-DIAL LipidBlast C26H48O4 RQGVUGJGNVWAAW-SEYXRHQNNA-N CCCCCCCCCCC=C/CCCC(CCCCCCCC(O)=O)OC(C)=O 742 0.657 990 999 LipidBlast-Neg 1.53
(2S)-2-AMINO-4-{[(1S)-1-CARBOXY-3-(METHYLSULFANYL)PROPYL]CARBAMOYL}BUTANOIC ACID MSI2A Regular 12.212 277.0857 [M-H]- 20 1.864 918259 0.85 gamma-Glutamylmethionine (2S)-2-amino-4-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid HMDB0034367 HMDB C10H18N2O5S RQNSKRXMANOPQY-BQBZGAKWSA-N CSCC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O 871 0.836 939 973 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.9
3-(3,4-DIETHOXYPHENYL)PROPIONIC ACID MSI2A InSource 0.942 491.338 [M-H]- 40 3.015 2072752 0.879 3-(3,4-Diethoxy-phenyl)-propionic acid 3-(3,4-diethoxyphenyl)propionic acid 3161664 PubChem C13H18O4 RRPZDNYHNUEVSC-UHFFFAOYSA-N CCOC1=C(C=C(C=C1)CCC(=O)O)OCC 606 0.658 699 925 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids 1.76
2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-4H-CHROMEN-4-ONE MSI2A Regular 1.173 299.0558 [M-H]- 40 3.47 9186883 0.944 Luteolin 7-methyl ether 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one HMDB0037339 HMDB C16H12O6 RRRSSAVLTCVNIQ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 877 0.838 896 926 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 1.75
2-(2-AMMONIOPROPANOYLAMINO)HEXANOATE MSI2A InSource 8.48 243.1457 [M-H]- 20 1.189 991486 0.862 AC1NER3H 2-(2-ammoniopropanoylamino)hexanoate 4621809 PubChem C9H18N2O3 RSIYBPVKRVHPQK-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C(C)[NH3+] 240 0.75 644 824 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.74
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE MSI2A Regular 6.532 593.1516 [M-H]- 40 2.421 5073098 0.983 kaempferol-3-rutinoside 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside CHEBI:69657 ChEBI C27H30O15 RTATXGUCZHCSNG-QHWHWDPRSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 887 0.856 959 966 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 7.05
FEXOFENADINE MSI2A Regular 3.754 500.2797 [M-H]- 20 1.077 251642241 0.978 Fexofenadine 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid Fexofenadine HMDB0005030 HMDB C32H39NO4 RWTNPBWLLIMQHL-UHFFFAOYSA-N CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 943 0.838 976 990 MONA Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 3.7
ALPHA-D-GLUCOPYRANOSYL-(1->4)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-D-GLUCOSE MSI2A Regular 13.062 549.1676 [M+HCO2]- 20 2.196 44444948 0.966 maltotriose alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose CHEBI:61993 ChEBI C18H32O16 RXVWSYJTUUKTEA-CGQAXDJHSA-N OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O 823 0.741 857 939 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.82
3-(7-METHOXY-1,3-BENZODIOXOL-5-YL)PHENOL MSI2A InSource 0.916 295.0279 [M-H]- 40 1.788 3415564 0.892 3'-Hydroxy-5-methoxy-3,4-methylenedioxybiphenyl 3-(7-methoxy-1,3-benzodioxol-5-yl)phenol 126216 PubChem C14H12O4 RZEQCWOSRBVTLN-UHFFFAOYSA-N COC1=CC(=CC2=C1OCO2)C3=CC(=CC=C3)O 560 0.672 816 839 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 1.24
12-HYDROXYJASMONIC ACID MSI2A Regular 1.283 451.2335 [2M-H]- 20 0.066 75514414 0.981 12-hydroxyjasmonic acid {(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid 12-hydroxyjasmonic acid LMFA02020011 LipidMaps C12H18O4 RZGFUGXQKMEMOO-BSANDHCLSA-N C([C@H]1C(=O)CC[C@@H]1CC(=O)O)/C=CCCO 579 0.712 964 964 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 2.19
MONOISOBUTYL PHTHALIC ACID MSI2A Regular 1.13 221.0813 [M-H]- 20 2.68 312868 0.814 Monoisobutyl phthalic acid 2-[(2-methylpropoxy)carbonyl]benzoic acid Monoisobutyl phthalic acid HMDB0002056 HMDB C12H14O4 RZJSUWQGFCHNFS-UHFFFAOYSA-N CC(C)COC(=O)C1=CC=CC=C1C(O)=O 687 0.768 827 944 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 1.48
3-HYDROXYNAPHTHALENE-1-SULFONIC ACID MSI2A InSource 1.713 207.051 [2M-H]- 40 1.194 1529338 0.589 1-Naphthalenesulfonic acid, 3-hydroxy- 3-hydroxynaphthalene-1-sulfonic acid 80673 PubChem C10H8O4S RZMZJYAMZGWBLB-UHFFFAOYSA-N C1=CC=C2C(=C1)C=C(C=C2S(=O)(=O)O)O 612 0.721 916 958 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthalene sulfonic acids and derivatives Naphthalene sulfonates 2.08
1-(CARBOXYMETHYL)CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 1.584 185.0817 [M-H]- 20 1.061 7332075 0.984 1-Carboxycyclohexaneacetic Acid 1-(carboxymethyl)cyclohexanecarboxylic acid 260003 PubChem C9H14O4 SDAXMMUAZRUWNL-UHFFFAOYSA-N C1CCC(CC1)(CC(=O)O)C(=O)O 573 0.952 879 888 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 2.03
2-[2-[2-HYDROXY-5-[(E)-3-HYDROXYPROP-1-ENYL]-3-METHOXY-PHENYL]-3-(4-HYDROXY-3-METHOXY-PHENYL)PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 5.035 521.2021 [M-H]- 20 0.5 1641743 0.87 2-[2-[2-Hydroxy-5-[(E)-3-hydroxyprop-1-enyl]-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[2-[2-hydroxy-5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-phenyl]-3-(4-hydroxy-3-methoxy-phenyl)propoxy]-6-methylol-tetrahydropyran-3,4,5-triol 45360204 PubChem C26H34O11 SEOZHEFAHJQWFY-ONEGZZNKSA-N COC1=CC(=CC(=C1O)C(CC2=CC(=C(C=C2)O)OC)COC3C(C(C(C(O3)CO)O)O)O)/C=C/CO 559 0.834 938 955 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Stilbene glycosides 5.35
XI-NOREPINEPHRINE MSI2A InSource 7.283 248.0233 [M-H]- 40 2.238 4666768 0.985 xi-Norepinephrine 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol Xi-Norepinephrine HMDB0037685 HMDB C8H11NO3 SFLSHLFXELFNJZ-UHFFFAOYSA-N NCC(O)C1=CC(O)=C(O)C=C1 819 0.869 889 947 NIST17 MSMS Organic compounds Benzenoids Phenols Benzenediols Catechols 6.94
11-HYDROXY-9-(HYDROXYMETHYL)-2-(METHOXYCARBONYL)-2,6A,6B,9,12A-PENTAMETHYL-10-[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID MSI2A InSource 3.936 149.0424 [M+CHO2]- 20 1.401 552347 0.976 Phytolaccasaponin G 11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid HMDB0034636 HMDB C36H56O11 SFZVDNKTWPZIJG-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O 295 0.658 771 958 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 4.43
VITEXIN MSI2A Regular 5.045 431.0982 [M-H]- 40 3.618 957118 0.77 vitexin (1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol Vitexin CHEBI:16954 ChEBI C21H20O10 SGEWCQFRYRRZDC-VPRICQMDSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 687 0.764 793 869 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 5.47
1-HEXADECYL-2-(9Z-OCTADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.618 790.5961 [M+HCOO]- 20 0.823 21205534 0.979 PC(O-16:0/18:1(9Z)) 1-hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine LMGP01020003 LipidMaps C42H84NO7P SIEDNCDNGMIKST-IYEJTHTFSA-N [C@](COCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)([O-])=O)(OC(=O)CCCCCCC/C=CCCCCCCCC)[H] 443 0.736 747 794 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 3.8
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-METHYLPROPYL]CARBAMOYL}BUTANOIC ACID MSI2A Regular 11.999 245.1136 [M-H]- 20 1.595 9915577 0.914 Glutamylvaline (4S)-4-amino-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid HMDB0028832 HMDB C10H18N2O5 SITLTJHOQZFJGG-XPUUQOCRSA-N CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 720 0.669 818 880 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.93
2,3-DIKETOINDOLINE-5-CARBOXYLIC ACID MSI2A Regular 3.739 146.0244 [M-H-CO2]- 20 0.677 3689269 0.988 2,3-Dioxoindoline-5-carboxylic acid 2,3-diketoindoline-5-carboxylic acid 3265762 PubChem C9H5NO4 SNPPWTIGLNZFRF-UHFFFAOYSA-N C1=CC2=C(C=C1C(=O)O)C(=O)C(=O)N2 597 0.999 986 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids 4.3
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE MSI2A InSource 6.846 492.2967 [M-H]- 40 1.146 1831446 0.998 (2S)-2-Azaniumyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (2S)-2-ammonio-3-(4-tert-butoxyphenyl)propionate 7408091 PubChem C13H19NO3 SNZIFNXFAFKRKT-NSHDSACASA-N CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+] 700 0.675 924 967 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.53
4-(3-METHYLOL-4-VANILLYL-TETRAHYDROFURAN-2-YL)PYROCATECHOL MSI2A InSource 0.926 340.0865 [M-H-CH2O]- 40 2.892 1250533 0.767 4-{4-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}benzene-1,2-diol 4-(3-methylol-4-vanillyl-tetrahydrofuran-2-yl)pyrocatechol 45360012 PubChem C19H22O6 SNZZAHRDXCGWEM-UHFFFAOYSA-N COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)O)O 766 0.763 866 966 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans 7,9'-epoxylignans 1.68
(6E,10Z,14E)-2-KETO-6,14-DIMETHYL-3-METHYLENE-3A,4,5,8,9,12,13,15A-OCTAHYDROCYCLOTETRADECA[B]FURAN-10-CARBOXYLIC ACID MSI2A Regular 0.97 329.1757 [M-H]- 20 0.319 40752869 0.96 MEGxp0_001487 (6E,10Z,14E)-2-keto-6,14-dimethyl-3-methylene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid 24011680 PubChem C20H26O4 SORYERHBQFTRIK-AMVXUGKJSA-N C/C/1=CCC/C(=C/CC/C(=C/C2C(CC1)C(=C)C(=O)O2)/C)/C(=O)O 541 0.808 958 964 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 1.21
(2R,3R,4R)-2,3,5-TRIHYDROXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-VALERALDEHYDE MSI2A Regular 11.089 341.1085 [M+C2H3O2]- 20 2.532 3825103 0.928 D-Xylose, 4-O-beta-D-xylopyranosyl- (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-valeraldehyde 160873 PubChem C10H18O9 SQNRKWHRVIAKLP-RSZZQXBVSA-N C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)[C@@H]([C@H](C=O)O)O)O)O)O 819 0.715 808 895 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 11.96
N-ACETYLNEURAMINATE MSI2A Regular 12.994 308.0978 [M-H]- 20 1.827 289977 0.93 N-acetylneuraminic acid 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid N-acetylneuraminate CHEBI:17012 ChEBI C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO 581 0.723 880 958 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acylneuraminic acids 13.21
(2S,3R,4S,5R)-OXANE-2,3,4,5-TETROL MSI2A InSource 3.754 112.9854 [M-H-2H2O]- 20 0.532 16297207 0.751 alpha-D-Xylopyranose (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol DB03389 DrugBank C5H10O5 SRBFZHDQGSBBOR-LECHCGJUSA-N O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O 496 0.699 968 969 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentoses 4.07
BENZENESULFONIC ACID MSI2A InSource 3.79 200.0022 [M-H]- 40 0.619 1361879 0.874 benzenesulfonic acid CHEBI:64455 ChEBI C6H6O3S SRSXLGNVWSONIS-UHFFFAOYSA-N OS(=O)(=O)c1ccccc1 626 0.663 964 992 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 2.79
L-SERYL-L-ALANINE MSI2A Regular 12.123 145.0615 [M-H-CH2O]- 20 1.862 388834 0.6 Ser-Ala L-seryl-L-alanine CHEBI:74801 ChEBI C6H12N2O4 SSJMZMUVNKEENT-IMJSIDKUSA-N C[C@H](NC(=O)[C@@H](N)CO)C(O)=O 725 0.832 866 984 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.78
L-VALYL-L-SERINE MSI2A Regular 11.44 203.1034 [M-H]- 20 1.518 1538496 0.87 Val-Ser L-valyl-L-serine CHEBI:75021 ChEBI C8H16N2O4 STTYIMSDIYISRG-WDSKDSINSA-N CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O 906 0.923 960 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.21
3-CHLORO-5-METHYL-PYROCATECHOL MSI2A InSource 0.963 244.976 [M-H]- 40 0.721 2080193 0.906 3-Chloro-5-methylcatechol 3-chloro-5-methyl-pyrocatechol 23510504 PubChem C7H7ClO2 SVNSFVRPGDZCMV-UHFFFAOYSA-N CC1=CC(=C(C(=C1)Cl)O)O 663 0.754 982 996 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Catechols 1.37
(1R,9S,10S)-3,4-DIHYDROXY-5-ISOPROPYL-11,11-DIMETHYL-16-OXATETRACYCLO[7.5.2.01,10.02,7]HEXADECA-2,4,6-TRIENE-8,15-QUINONE MSI2A Regular 0.98 299.165 [M-H-CO2]- 80 3.738 8488929 0.97 Galdosol (1R,9S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-8,15-quinone 13966127 PubChem C20H24O5 SWVDNEGGBBYXGS-UWVAXJGDSA-N CC(C)C1=C(C(=C2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O 652 0.716 745 756 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 1.49
2-AMINO-3-METHOXYBENZOIC ACID MSI2A Regular 2.149 166.0508 [M-H]- 20 1.186 7686492 0.986 3-Methoxyanthranilate 2-amino-3-methoxybenzoic acid HMDB0060374 HMDB C8H9NO3 SXOPCLUOUFQBJV-UHFFFAOYSA-N COC1=CC=CC(C(O)=O)=C1N 269 0.693 630 693 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives M-methoxybenzoic acids and derivatives 2.43
3-(2,6-DIHYDROXY-4-METHYLPHENOXY)-5-METHYLBENZENE-1,2-DIOL MSI2A InSource 1.249 179.0349 [M-H]- 40 2.814 50789084 0.963 violaceol II 3-(2,6-dihydroxy-4-methylphenoxy)-5-methylbenzene-1,2-diol CHEBI:64417 ChEBI C14H14O5 SXPZFHCIUAADLD-UHFFFAOYSA-N Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1 668 0.666 734 851 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 1.83
2-(4-BROMOPHENOXY)ACETIC ACID MSI2A InSource 1.775 489.2057 [M-H-C2H2O2+2i]- 20 0.839 610144 0.877 4-Bromophenoxyacetic acid 2-(4-bromophenoxy)acetic acid 74657 PubChem C8H7BrO3 SZEBGAQWWSUOHT-UHFFFAOYSA-N C1=CC(=CC=C1OCC(=O)O)Br 591 0.725 970 998 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 2.14
GLUCOSAN MSI2A InSource 4.638 401.1451 [2M-H]- 40 2.751 921167 0.93 Levoglucosan (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol Glucosan HMDB0000640 HMDB C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O 808 0.664 857 985 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxepanes NA Oxepanes 3.98
L-ISOLEUCYL-L-SERINE MSI2A Regular 10.069 217.1188 [M-H]- 20 1.577 6831052 0.954 Ile-Ser L-isoleucyl-L-serine CHEBI:74078 ChEBI C9H18N2O4 TWVKGYNQQAUNRN-ACZMJKKPSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O 922 0.91 966 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.86
FAHFA 3:0/23:0 MSI2A Regular 0.979 425.3626 [M-H]- 20 1.575 6368393 0.935 FAHFA 3:0/23:0 MDLB:0213946 MS-DIAL LipidBlast C26H50O4 UAJAKGNSDUGMRT-UHFFFAOYNA-N CCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CC 518 0.778 634 677 LipidBlast-Neg 1.66
1-(3,4-DIHYDROXYPHENYL)ETHAN-1-ONE MSI2A InSource 0.879 230.9967 [M-H]- 40 0.756 6213352 0.921 3',4'-Dihydroxyacetophenone 1-(3,4-dihydroxyphenyl)ethan-1-one HMDB0029661 HMDB C8H8O3 UCQUAMAQHHEXGD-UHFFFAOYSA-N CC(=O)C1=CC(O)=C(O)C=C1 580 0.948 931 970 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.75
6-[[4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYCARBONYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-4-[4,5-DIHYDROXY-6-METHYL-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 4.405 694.3815 [M-H]- 20 0.894 1445633 0.971 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-carboxylic acid 23844070 PubChem C54H86O23 UDPVBZZTXOCTNJ-UHFFFAOYSA-N CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C(=O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O 404 0.66 868 869 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 5.03
1,7-BIS(3,4-DIHYDROXYPHENYL)HEPTAN-3-ONE MSI2A InSource 1.67 181.0506 [M-H]- 40 2.444 29435988 0.968 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-one 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one 11573476 PubChem C19H22O5 UHRUXUCWHIGENP-UHFFFAOYSA-N C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O)O 803 0.699 862 903 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 2.06
3-FORMYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER MSI2A Regular 1.013 144.0452 [M-H-C3H4O2]- 80 2.045 7278171 0.966 Ethyl 3-formyl-1H-indole-2-carboxylate 3-formyl-1H-indole-2-carboxylic acid ethyl ester 5107764 PubChem C12H11NO3 UHTMDXSOGQARCU-UHFFFAOYSA-N CCOC(=O)C1=C(C2=CC=CC=C2N1)C=O 928 0.907 939 948 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids and derivatives 1.47
NARCISSIN MSI2A Regular 6.257 623.1622 [M-H]- 40 3.044 6087845 0.998 Narcissin LMPK12110586 LipidMaps C28H32O16 UIDGLYUNOUKLBM-LQBNSVKOSA-N C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H](C(O3)CO[C@H]4C([C@H]([C@H](C(O4)C)O)O)O)O)O)O)C5=CC=C(C(=C5)OC)O)O)O 958 0.885 972 977 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 7.12
2-ACRYLAMIDOSUCCINIC ACID MSI2A InSource 9.64 586.1998 [M+Cl]- 20 0.164 3244421 1 N-(1-Oxoallyl)aspartic acid 2-acrylamidosuccinic acid 116682 PubChem C7H9NO5 UILJLCFPJOIGLP-UHFFFAOYSA-N C=CC(=O)NC(CC(=O)O)C(=O)O 266 0.655 962 963 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 9.7
5-OXOTETRAHYDROFURAN-2,3-DICARBOXYLIC ACID MSI2A InSource 7.883 205.0349 [M+OH]- 20 2.273 15288788 0.675 Tetrahydro-5-oxofuran-2,3-dicarboxylic acid 5-oxotetrahydrofuran-2,3-dicarboxylic acid 98259 PubChem C6H6O6 UKZDIMBDWHZXOK-UHFFFAOYSA-N C1C(C(OC1=O)C(=O)O)C(=O)O 843 0.685 796 852 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 6.89
SULFURIC ACID [(2R,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2,4,6-TRICHLORO-3-[2-[IMIDAZOLE-1-CARBONYL(PROPYL)AMINO]ETHOXY]PHENOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2A InSource 7.234 287.6116 [M-H]- 40 1.053 5846986 0.59 PRZ_M632a sulfuric acid [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2,4,6-trichloro-3-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenoxy]tetrahydropyran-2-yl]methyl ester 134770915 PubChem C21H26Cl3N3O11S UNCSXZRCRHPBJA-PQCYZMNFSA-N CCCN(CCOC1=C(C(=C(C=C1Cl)Cl)OC2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)Cl)C(=O)N3C=CN=C3 782 0.695 919 958 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 6.87
(2R)-2-[[(2S)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]PENTANEDIOIC ACID MSI2A Regular 11.273 245.1137 [M-H]- 20 1.701 7171813 0.957 (2R)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]pentanedioic acid (2R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]pentanedioic acid 40520340 PubChem C10H18N2O5 UPJONISHZRADBH-SVRRBLITSA-N CC(C)[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N 824 0.776 856 880 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.03
5-HYDROXY-2-(5-KETOTETRAHYDROFURAN-2-YL)-2-METHYL-7-METHYLOL-CHROMAN-4-ONE MSI2A InSource 1.448 223.061 [M+OH]- 40 3.154 1226677 0.898 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one 5-hydroxy-2-(5-ketotetrahydrofuran-2-yl)-2-methyl-7-methylol-chroman-4-one 45359348 PubChem C15H16O6 UTMLPTPULBHGMZ-UHFFFAOYSA-N CC1(CC(=O)C2=C(C=C(C=C2O1)CO)O)C3CCC(=O)O3 496 0.698 646 770 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Chromones 1.58
ACETIC ACID [5-(3,4-DIHYDROXYPHENYL)-1-[2-(3,4-DIHYDROXYPHENYL)ETHYL]PENTYL] ESTER MSI2A InSource 2.372 293.0666 [M-H-C2H4O2]- 40 3.566 2919182 0.841 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate acetic acid [5-(3,4-dihydroxyphenyl)-1-[2-(3,4-dihydroxyphenyl)ethyl]pentyl] ester 24013835 PubChem C21H26O6 UWNADLMLMRTPFL-UHFFFAOYSA-N CC(=O)OC(CCCCC1=CC(=C(C=C1)O)O)CCC2=CC(=C(C=C2)O)O 741 0.697 781 913 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 2.02
ISOROSMANOL MSI2A InSource 0.939 343.1547 [M-H-CO2]- 80 3.718 5718783 0.971 Isorosmanol 3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹�.0²,�]hexadeca-2(7),3,5-trien-15-one HMDB0036661 HMDB C20H26O5 UXVPWKDITRJELA-UHFFFAOYSA-N CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(O)C2OC3=O 674 0.685 752 819 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 1.7
(Z)-7-[(2R,3R)-3-[(E,3R)-4-(4-IODANYLPHENOXY)-3-OXIDANYL-BUT-1-ENYL]-7-OXABICYCLO[2.2.1]HEPTAN-2-YL]HEPT-5-ENOIC ACID MSI2A InSource 1.377 493.0155 [M-H]- 40 0.175 2282688 0.728 [1S-[1alpha,2alpha(Z),3beta(1E,3S*),4alpha]]-7-[3-[3-Hydroxy-4-(4-iodophenoxy)-1-butenyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoic acid (Z)-7-[(2R,3R)-3-[(E,3R)-4-(4-iodanylphenoxy)-3-oxidanyl-but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid 91746217 PubChem C23H29IO5 UYFMSCHBODMWON-JCPFAPSOSA-N C1CC2[C@@H]([C@H](C1O2)C/C=CCCCC(=O)O)/C=C/[C@H](COC3=CC=C(C=C3)I)O 487 0.674 977 996 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.98
4-[5-HYDROXY-7-(4-HYDROXYPHENYL)HEPTYL]PHENOL MSI2A Regular 1.104 299.165 [M-H]- 80 3.495 1534679 0.768 1,7-Bis(4-hydroxyphenyl)-3-heptanol 4-[5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol 11722344 PubChem C19H24O3 UYJAYWZGEZOHRU-UHFFFAOYSA-N C1=CC(=CC=C1CCCCC(CCC2=CC=C(C=C2)O)O)O 605 0.66 720 942 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.26
OCTYL HYDROGEN SULFATE MSI2A InSource 1.123 481.2994 [2M-H]- 80 0.631 13127414 0.843 octyl hydrogen sulfate octyl hydrogen sulfate CHEBI:83122 ChEBI C8H18O4S UZZYXUGECOQHPU-UHFFFAOYSA-N CCCCCCCCOS(O)(=O)=O 654 0.742 949 978 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters Sulfuric acid monoesters 1.88
3-HYDROXYBENZOIC ACID ISOPROPYL ESTER MSI2A Regular 1.308 137.0245 [M-H-C3H6]- 40 0.953 1316052 0.965 Isopropyl 3-hydroxybenzoate 3-hydroxybenzoic acid isopropyl ester 578447 PubChem C10H12O3 VANDBVAFPVUVNX-UHFFFAOYSA-N CC(C)OC(=O)C1=CC(=CC=C1)O 812 0.784 970 986 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 1.38
TRICHODIMEROL MSI2A InSource 3.377 361.0926 [M-H]- 40 3.395 1836746 0.722 trichodimerol CHEBI:66261 ChEBI C28H32O8 VATYWOIGKMMCMM-OXGNLDDNSA-N CC=CC=CC(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)C=CC=CC)=C(O)[C@@]4(C)[C@@H]1[C@@]1(C)O[C@]4(O)[C@]3(C)O[C@@]21O 547 0.652 716 819 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxepanes NA Oxepanes 3.11
5,6-EPETRE MSI2A InSource 1.695 273.1706 [M-H]- 40 2.563 2282921 0.924 5,6-Epoxy-8,11,14-eicosatrienoic acid 4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid 5,6-EpETrE HMDB0002190 HMDB C20H32O3 VBQNSZQZRAGRIX-QNEBEIHSSA-N CCCCCC=C/CC=C/CC=C/CC1OC1CCCC(O)=O 476 0.693 607 871 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Epoxy fatty acids 1.4
(3R,4S,5R)-3,4,5,6-TETRAKIS(OXIDANYL)-2-OXIDANYLIDENE-HEXANOIC ACID MSI2A InSource 10.36 179.0562 [M-H]- 40 1.804 742259 0.982 (3R,4S,5R)-3,4,5,6-Tetrahydroxy-2-oxohexanoic acid (3R,4S,5R)-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexanoic acid 159793 PubChem C6H10O7 VBUYCZFBVCCYFD-FLRLBIABSA-N C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O 525 0.715 677 859 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 11
7-HYDROXY-3-(2-HYDROXYETHYL)-4-METHYL-2H-CHROMEN-2-ONE MSI2A InSource 0.889 350.0709 [M-H]- 40 1.819 3112320 0.988 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN 7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one DB07908 DrugBank C12H12O4 VCGFYFKJZGIZMX-UHFFFAOYSA-N CC1=C(CCO)C(=O)OC2=CC(O)=CC=C12 621 0.69 837 875 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 7-hydroxycoumarins 1.3
(1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYCYCLOHEXANE-1,2,3,4,5-PENTOL MSI2A Regular 11.878 341.108 [M-H]- 20 2.279 80441601 0.97 Galactinol (1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol 11727586 PubChem C12H22O11 VCWMRQDBPZKXKG-ZNVDUFQESA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O 905 0.817 901 909 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 11.69
4-[2-[(2-ETHYL-2,3-DIHYDROXY-BUTANOYL)OXYMETHYL]ANILINO]-4-KETO-BUTYRIC ACID MSI2A Regular 3.811 147.0659 [M-H-C11H11NO3]- 20 1.857 870341 0.865 4-[2-[(2-Ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid 4-[2-[(2-ethyl-2,3-dihydroxy-butanoyl)oxymethyl]anilino]-4-keto-butyric acid 51136455 PubChem C17H23NO7 VDRDRMCAECTSGB-UHFFFAOYSA-N CCC(C(C)O)(C(=O)OCC1=CC=CC=C1NC(=O)CCC(=O)O)O 634 0.718 792 981 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls Benzyloxycarbonyls 4.75
6-[4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZINO]BENZO[B][1,4]BENZOTHIAZEPIN-2-OL MSI2A InSource 4.516 412.1335 [M-H]- 40 3.505 1955597 0.998 7-Hydroxy Quetiapine 6-[4-[2-(2-hydroxyethoxy)ethyl]piperazino]benzo[b][1,4]benzothiazepin-2-ol 132203 PubChem C21H25N3O3S VEGVCHRFYPFJFO-UHFFFAOYSA-N C1CN(CCN1CCOCCO)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42 735 0.678 803 881 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 3.6
2-METHYL-3-HYDROXYBUTYRIC ACID MSI2A InSource 2.79 117.0191 [M-H]- 20 1.371 435157 0.774 2-Methyl-3-hydroxybutyric acid 3-hydroxy-2-methylbutanoic acid 2-methyl-3-hydroxybutyric acid HMDB0000354 HMDB C5H10O3 VEXDRERIMPLZLU-UHFFFAOYSA-N CC(O)C(C)C(O)=O 335 0.716 916 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 3.08
CURCUMIN MSI2A Regular 0.993 367.1184 [M-H]- 40 2.084 71696030 0.971 Curcumin (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione Curcumin HMDB0002269 HMDB C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N COC1=CC(C=CC(=O)CC(=O)C=CC2=CC(OC)=C(O)C=C2)=CC=C1O 923 0.846 956 963 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 1.33
ETHYL 3,4,5-TRIHYDROXYBENZOATE MSI2A InSource 2.893 248.9708 [M-H-C2H4]- 40 2.109 7596950 0.997 Ethyl gallate ethyl 3,4,5-trihydroxybenzoate HMDB0033836 HMDB C9H10O5 VFPFQHQNJCMNBZ-UHFFFAOYSA-N CCOC(=O)C1=CC(O)=C(O)C(O)=C1 927 0.832 948 989 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Galloyl esters 2.29
2,4-DIHYDROXY-3,6-DIMETHYL-BENZOIC ACID MSI2A Regular 1.81 181.0504 [M-H]- 20 1.15 25898585 0.976 2,4-dihydroxy-3,6-dimethylbenzoic acid 2,4-dihydroxy-3,6-dimethyl-benzoic acid 736228 PubChem C9H10O4 VHNLJRRECIZZPX-UHFFFAOYSA-N CC1=CC(=C(C(=C1C(=O)O)O)C)O 668 0.742 917 957 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 1.81
FAHFA 3:0/22:0 MSI2A Regular 0.993 411.3468 [M-H]- 20 1.258 5311180 0.917 FAHFA 3:0/22:0 MDLB:0213940 MS-DIAL LipidBlast C25H48O4 VKYIUCOLGPIDQN-UHFFFAOYNA-N CCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CC 567 0.86 675 681 LipidBlast-Neg 1.8
2-HYDROXY-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE MSI2A InSource 2.491 231.992 [M-H-CO]- 40 1.609 1721136 0.607 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one HMDB0038318 HMDB C8H7NO3 VMQBFYRBJKDACN-UHFFFAOYSA-N OC1OC2=CC=CC=C2NC1=O 751 0.713 890 927 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Benzoxazinones 2.86
COPROPORPHYRIN I MSI2A InSource 4.185 699.2678 [M+Cl]- 20 1.135 2086190 0.966 Coproporphyrin I 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,�.1�,¹¹.1¹³,¹�]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid Coproporphyrin I HMDB0000643 HMDB C36H38N4O8 VORBHEGMEBOMMB-JRHDEHKPSA-N CC1=C(CCC(O)=O)/C2=C/C3=N/C(=CC4=C(C)C(CCC(O)=O)=C(N4)/C=C4N=C(C=C/N)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3C 800 0.733 969 998 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins 4.17
(8Z,11Z,14Z,17Z)-5,6-DIHYDROXYEICOSA-8,11,14,17-TETRAENOIC ACID MSI2A InSource 2.853 289.1655 [M-H]- 40 2.444 1354431 0.945 5,6-DiHETE (8Z,11Z,14Z,17Z)-5,6-dihydroxyeicosa-8,11,14,17-tetraenoic acid 14429105 PubChem C20H32O4 VPXVODYVPILPRC-LTKCOYKYSA-N CC/C=CC/C=CC/C=CC/C=CCC(C(CCCC(=O)O)O)O 694 0.76 786 946 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hydroxyeicosatetraenoic acids 1.93
N6-METHYLADENOSINE MSI2A Regular 6.763 280.1045 [M-H]- 20 0.273 3105085 0.979 N6-Methyladenosine (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolane-3,4-diol N6-Methyladenosine HMDB0004044 HMDB C11H15N5O4 VQAYFKKCNSOZKM-IOSLPCCCSA-N CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 563 0.931 970 985 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 6.13
2-[(3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-6-[1-METHYL-1-(4-METHYLCYCLOHEX-3-EN-1-YL)ETHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 3.736 493.229 [M+CHO2]- 20 1.046 823005 0.709 2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxane-3,4,5-triol 2-[(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)oxymethyl]-6-[1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethoxy]tetrahydropyran-3,4,5-triol 14682798 PubChem C21H36O10 VQNYZNUWUDHTKB-UHFFFAOYSA-N CC1=CCC(CC1)C(C)(C)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O 710 0.746 922 957 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 3.93
2-BROMO-5-FLUORO-ISONICOTINIC ACID MSI2A InSource 2.528 644.7019 [2M-H+2i]- 40 0.94 2190822 0.99 2-Bromo-5-fluoroisonicotinic acid 2-bromo-5-fluoro-isonicotinic acid 46739277 PubChem C6H3BrFNO2 VRHKBNFQGHNLIJ-UHFFFAOYSA-N C1=C(C(=CN=C1Br)F)C(=O)O 580 0.653 901 963 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 2.66
(1S,3R,4S,5R)-1,3,5-TRIHYDROXY-4-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 7.68 367.1027 [M-H]- 20 1.971 3015075 0.852 4-O-feruloyl-D-quinic acid (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid CHEBI:18013 ChEBI C17H20O9 VTMFDSJJVNQXLT-KSQYBWRXSA-N COc1cc(ccc1O)C=CC(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O 619 0.695 753 870 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 6.71
5-[(2-CHLOROACETYL)AMINO]-2-HYDROXY-BENZOIC ACID MSI2A InSource 1.962 227.9971 [M-H-CHClO2]- 40 1.937 39225056 0.96 5-[(Chloroacetyl)amino]-2-hydroxybenzoic acid 5-[(2-chloroacetyl)amino]-2-hydroxy-benzoic acid 226886 PubChem C9H8ClNO4 VUVUIZLPXVSCBK-UHFFFAOYSA-N C1=CC(=C(C=C1NC(=O)CCl)C(=O)O)O 492 0.761 659 940 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 2.91
GAMMA-GLUTAMYLTYROSINE MSI2A Regular 12.569 309.1084 [M-H]- 20 1.941 1053705 0.845 gamma-Glutamyltyrosine (2S)-2-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid Gamma-Glutamyltyrosine HMDB0011741 HMDB C14H18N2O6 VVLXCWVSSLFQDS-QWRGUYRKSA-N N[C@@H](CCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C(O)=O 871 0.834 931 967 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 12.59
9-KETO-9-METHOXY-PELARGONIC ACID MSI2A InSource 1.293 187.0976 [M-H-C2H4O3]- 40 2.317 822453 0.972 Methyl hydrogen azelate 9-keto-9-methoxy-pelargonic acid 75009 PubChem C10H18O4 VVWPSAPZUZXYCM-UHFFFAOYSA-N COC(=O)CCCCCCCC(=O)O 595 0.697 816 968 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.56
L-ALANYL-L-GLUTAMIC ACID MSI2A Regular 12.85 217.0831 [M-H]- 20 2.72 129855 0.586 L-alanyl-L-glutamic acid L-alanyl-L-glutamic acid CHEBI:61565 ChEBI C8H14N2O5 VYZAGTDAHUIRQA-WHFBIAKZSA-N C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O 661 0.685 764 961 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 13.83
2-AMINO-5-CHLORO-4-METHYL-BESYLIC ACID MSI2A InSource 1.287 266.049 [M-H]- 40 0.109 15969853 0.99 2-Amino-5-chloro-4-methylbenzenesulfonic acid 2-amino-5-chloro-4-methyl-besylic acid 6936 PubChem C7H8ClNO3S VYZCFAPUHSSYCC-UHFFFAOYSA-N CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N 577 0.71 984 993 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives p-Methylbenzenesulfonates 2.14
5-HYDROXY-7-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-HYDROXYPHENYL)HEPTAN-3-ONE MSI2A Regular 1.094 343.1543 [M-H]- 20 1.557 17248287 0.919 7-(4-Hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-hydroxy-3-heptanone 5-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-1-(4-hydroxyphenyl)heptan-3-one 21588208 PubChem C20H24O5 WAHUIEHYVBLIER-UHFFFAOYSA-N COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=C(C=C2)O)O)O 940 0.906 972 982 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 1.63
SULFURIC ACID [(8R,9S,10R,13S,14S,17R)-3-KETO-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL] ESTER MSI2A InSource 1.063 493.3357 [M-H]- 80 0.443 7025565 0.971 Epitestosterone sulfate sulfuric acid [(8R,9S,10R,13S,14S,17R)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester 12133250 PubChem C19H28O5S WAQBISPOEAOCOG-KZYORJDKSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OS(=O)(=O)O)CCC4=CC(=O)CC[C@]34C 639 0.701 968 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 1.61
3-(4-HYDROXYPHENYL)-1-[2,4,6-TRIHYDROXY-3,5-BIS[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]PHENYL]PROPAN-1-ONE MSI2A Regular 8.254 597.1819 [M-H]- 20 2.144 2835185 0.975 3-(4-Hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]phenyl]propan-1-one 10908130 PubChem C27H34O15 WAWHTTXPRUWFCZ-DBGLWBBTSA-N C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 963 0.945 963 968 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 2'-Hydroxy-dihydrochalcones 7.52
3-AMINO-2-(4-CHLOROPHENYL)-2-HYDROXY-1-PROPANESULFONIC ACID MSI2A InSource 9.023 227.023 [M-H-H2O]- 40 0.614 24082393 0.971 3-amino-2-(4-chlorophenyl)-2-hydroxy-1-propanesulfonic acid CHEBI:111179 ChEBI C9H12ClNO4S WBSMZVIMANOCNX-UHFFFAOYSA-N C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl 606 0.702 896 914 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Halobenzenes Chlorobenzenes 8.23
2-LACTAMIDO-3-METHYL-BUTYRIC ACID METHYL ESTER MSI2A Regular 2.333 202.1079 [M-H]- 20 1.047 2637483 0.977 Methyl 2-(2-hydroxypropanoylamino)-3-methylbutanoate 2-lactamido-3-methyl-butyric acid methyl ester 73120908 PubChem C9H17NO4 WDKOBPGTYYAAKJ-UHFFFAOYSA-N CC(C)C(C(=O)OC)NC(=O)C(C)O 225 0.665 477 478 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.2
ETHYL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE MSI2A InSource 2.134 624.3546 [M-H]- 40 2.626 795263 1 ethyl trans-caffeate ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEBI:132714 ChEBI C11H12O4 WDKYDMULARNCIS-GQCTYLIASA-N C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O 719 0.668 805 877 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 1.46
PC O-16:1_18:1 MSI2A Regular 3.529 788.5816 [M+HCOO]- 20 1.559 5226960 0.62 PC O-16:1_18:1 MDLB:0374330 MS-DIAL LipidBlast C42H82NO7P WDQJCKHLEYAETE-MGXYOJEMNA-N CCCCCCCCC=C/CCCCCCCC(=O)OC(COCCCCCCCCC=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 412 0.673 744 859 LipidBlast-Neg 3.82
1-ACETYLISONIPECOTIC ACID MSI2A Regular 2.406 170.0821 [M-H]- 20 0.6 991725 0.813 1-Acetylpiperidine-4-carboxylic acid 1-acetylisonipecotic acid 117255 PubChem C8H13NO3 WFCLWJHOKCQYOQ-UHFFFAOYSA-N CC(=O)N1CCC(CC1)C(=O)O 569 0.937 973 992 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 3.19
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID MSI2A Regular 4.057 257.1389 [M-H-C6H8O4]- 20 2.259 22049872 0.697 5-[4-[(E)-3-Carboxy-3-hydroxyprop-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid 5-[4-[(E)-3-carboxy-3-hydroxyprop-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid 129009005 PubChem C19H30O9 WHVZEUYNILQCND-AATRIKPKSA-N CC1CC(CC(C1(/C=C/C(C(=O)O)O)O)(C)C)OC(=O)CC(C)(CC(=O)O)O 704 0.662 776 884 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 4.61
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID MSI2A InSource 1.181 446.3276 [M-H]- 40 2.07 3403060 0.983 2-(14-Methylpentadecanoylamino)-3-phenylpropanoic acid 2-(14-methylpentadecanoylamino)-3-phenyl-propionic acid 102571592 PubChem C25H41NO3 WICAPTTWPBEVPW-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 863 0.759 918 981 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.17
4-AMINOTETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACID MSI2A Regular 7.964 160.0437 [M-H]- 20 0.581 1185354 0.924 4-Aminotetrahydro-2H-thiopyran-4-carboxylic acid 4-aminotetrahydrothiopyran-4-carboxylic acid 336313 PubChem C6H11NO2S WIPRZHGCPZSPLJ-UHFFFAOYSA-N C1CSCCC1(C(=O)O)N 315 0.835 892 892 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 8.54
1-(3,4-DIHYDROXYPHENYL)-6,7-DIHYDROXY-1,2-DIHYDRONAPHTHALENE-2,3-DICARBOXYLIC ACID MSI2A InSource 4.777 373.0927 [M-H]- 40 3.527 3346361 0.866 1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid 3035586 PubChem C18H14O8 WJMFXQBNYLYADA-UHFFFAOYSA-N C1=CC(=C(C=C1C2C(C(=CC3=CC(=C(C=C23)O)O)C(=O)O)C(=O)O)O)O 651 0.704 776 808 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Aryltetralin lignans Aryltetralin lignans 5.04
ACETIC ACID [(2R,3S,4S,5R,6S)-6-[3,5-DIHYDROXY-2-[3-(4-HYDROXYPHENYL)PROPANOYL]PHENOXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2A InSource 3.415 335.077 [M+Cl]- 40 2.56 2568017 0.824 [(2R,3S,4S,5R,6S)-6-[3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate acetic acid [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester 38357854 PubChem C23H26O11 WKDMJJFSCAZJHE-DODNOZFWSA-N CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O 611 0.655 712 885 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 3.91
VANILLIC ACID MSI2A InSource 2.745 153.0194 [M-H-CH3]- 40 0 7097792 0.965 Vanillic acid 4-hydroxy-3-methoxybenzoic acid Vanillic acid HMDB0000484 HMDB C8H8O4 WKOLLVMJNQIZCI-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C(O)=O 326 0.691 981 989 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives M-methoxybenzoic acids and derivatives 2.02
L-SERYLGLYCINE MSI2A Regular 13.102 161.0571 [M-H]- 20 2.1 282147 0.647 Ser-Gly L-serylglycine CHEBI:74814 ChEBI C5H10N2O4 WOUIMBGNEUWXQG-VKHMYHEASA-N N[C@@H](CO)C(=O)NCC(O)=O 749 0.77 895 979 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.88
BENZOIC ACID MSI2A Regular 2.423 121.0292 [M-H]- 20 0.085 1569578 0.992 Benzoic acid benzoic acid Benzoic acid HMDB0001870 HMDB C7H6O2 WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1 610 0.951 999 999 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 3.17
LEIOCARPOSIDE MSI2A InSource 5.804 433.135 [M+Cl]- 40 1.231 1572936 0.947 Leiocarposide CHEBI:6403 ChEBI C27H34O16 WQQJTVODGXZMHF-WRXRYXBBSA-N COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 642 0.651 857 869 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 6.48
4-[(CYCLOHEXYLCARBAMOYL)AMINO]BUTANOIC ACID MSI2A InSource 3.529 145.0619 [M-H]- 20 0.062 19246422 0.94 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID 4-[(cyclohexylcarbamoyl)amino]butanoic acid DB08257 DrugBank C11H20N2O3 WSVFRGGLURJIMG-UHFFFAOYSA-N OC(=O)CCCNC(=O)NC1CCCCC1 490 0.724 986 998 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 3.06
SORBIC ACID MSI2A InSource 3.266 111.0197 [M-H]- 20 0.057 741162 0.939 (2E,4E)-2,4-Hexadienoic acid (2E,4E)-hexa-2,4-dienoic acid Sorbic acid HMDB0029581 HMDB C6H8O2 WSWCOQWTEOXDQX-MQQKCMAXSA-N CC=CC=CC(O)=O 364 0.738 999 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.72
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.679 794.5477 [M+Cl]- 20 0.889 5192220 0.982 PC(16:0/18:1(9Z)) (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007972 HMDB C42H82NO8P WTJKGGKOPKCXLL-VYOBOKEXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 867 0.746 977 997 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
GENTISIC ACID MSI2A Regular 2.831 153.0193 [M-H]- 20 1.052 661774 0.906 Gentisic acid 2,5-dihydroxybenzoic acid Gentisic acid HMDB0000152 HMDB C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N OC(=O)C1=C(O)C=CC(O)=C1 699 0.926 960 987 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 2.24
7,11B-DIHYDROINDENO[2,1-C]CHROMENE-3,4,6A,9,10(6H)-PENTOL MSI2A InSource 1.62 315.0871 [2M-H]- 40 3.41 14541436 0.776 haematoxylin 7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol CHEBI:51686 ChEBI C16H14O6 WZUVPPKBWHMQCE-UHFFFAOYSA-N Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O 698 0.69 768 813 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 2.6
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-5-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-2,4-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-3-YL]ACETAMIDE MSI2A InSource 11.793 308.0984 [M-H-C8H15NO6]- 40 2.765 455679 0.99 Tri-N-acetyl-D-glucosamine N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide 10930193 PubChem C24H41N3O16 WZZVUHWLNMNWLW-MEWKLCDLSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)CO)O)O 550 0.718 758 863 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Acylaminosugars 12.4
4-ETHYL-5-HYDROXY-3,5-DIMETHYL-FURAN-2-ONE MSI2A Regular 1.477 155.0711 [M-H]- 20 1.544 665110 0.934 4-Ethyl-5-hydroxy-3,5-dimethylfuran-2(5H)-one 4-ethyl-5-hydroxy-3,5-dimethyl-furan-2-one 21854879 PubChem C8H12O3 XBEZGQMLBRJUGB-UHFFFAOYSA-N CCC1=C(C(=O)OC1(C)O)C 404 0.717 909 987 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 1.4
CYCLOHEXANE-1,3-DICARBOXYLIC ACID MSI2A Regular 1.657 171.066 [M-H]- 20 1.723 450455 0.777 1,3-Cyclohexanedicarboxylic acid cyclohexane-1,3-dicarboxylic acid 107205 PubChem C8H12O4 XBZSBBLNHFMTEB-UHFFFAOYSA-N C1CC(CC(C1)C(=O)O)C(=O)O 460 0.731 872 977 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 2.52
L-LEUCYL-L-SERINE MSI2A InSource 10.089 617.2777 [2M-H]- 20 0.144 5003118 1 Leu-Ser L-leucyl-L-serine CHEBI:73523 ChEBI C9H18N2O4 XGDCYUQSFDQISZ-BQBZGAKWSA-N CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(O)=O 506 0.744 982 982 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.93
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A Regular 1.974 409.1398 [2M-H]- 20 0.205 19799032 0.956 Indolelactic acid 2-hydroxy-3-(1H-indol-3-yl)propanoic acid HMDB0000671 HMDB C11H11NO3 XGILAAMKEQUXLS-UHFFFAOYSA-N OC(CC1=CNC2=C1C=CC=C2)C(O)=O 642 0.891 983 989 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.91
5'-DEOXYADENOSINE MSI2A InSource 4.814 164.0579 [M+CHO2]- 40 1.351 853653 0.808 5'-Deoxyadenosine (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol 5'-Deoxyadenosine HMDB0001983 HMDB C10H13N5O3 XGYIMTFOTBMPFP-KQYNXXCUSA-N C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12 281 0.67 797 828 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides NA 5'-deoxyribonucleosides 4.85
(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-DIHYDROXY-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCT-8-YL]-3-METHYLPENTA-2,4-DIENOIC ACID MSI2A Regular 1.603 281.1393 [M-H]- 40 3.29 2894002 0.926 epi-dihydrophaseic acid (2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid LMPR0103050007 LipidMaps C15H22O5 XIVFQYWMMJWUCD-FJBUYRLMSA-N C1[C@H](C[C@@]2([C@@]([C@]1(CO2)C)(/C=C/C(=CC(=O)O)/C)O)C)O 803 0.795 844 992 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 2.12
PHENYLBUTYRYLGLUTAMINE MSI2A Regular 5.858 145.0616 [M-H-C10H10O]- 20 2.129 1409167 0.846 Phenylbutyrylglutamine 4-carbamoyl-2-(4-phenylbutanamido)butanoic acid Phenylbutyrylglutamine HMDB0011687 HMDB C15H20N2O4 XKQKXKRCMAJADR-UHFFFAOYSA-N NC(=O)CCC(NC(=O)CCCC1=CC=CC=C1)C(O)=O 820 0.906 878 953 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives 6.32
3,6-DIHYDROXY-4-METHOXY-2-METHYL-BENZOIC ACID [(6R,7R)-7-HYDROXY-8-KETO-7-METHYL-3-[(E)-PROP-1-ENYL]-5,6-DIHYDRO-1H-ISOCHROMEN-6-YL] ESTER MSI2A InSource 1.491 195.0662 [M-H-C13H14O3]- 40 1.497 1845971 0.914 [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate 3,6-dihydroxy-4-methoxy-2-methyl-benzoic acid [(6R,7R)-7-hydroxy-8-keto-7-methyl-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] ester 38358434 PubChem C22H24O8 XLOJLWAYOTYURW-NZRBFCARSA-N C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C(=C(C=C3O)OC)O)C)(C)O 867 0.742 972 986 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaphilones Azaphilones 2.11
4-[3,5-DIHYDROXY-7-(4-HYDROXYPHENYL)HEPTYL]PYROCATECHOL MSI2A InSource 2.137 347.1133 [M-H]- 40 2.475 4884602 0.902 4-[3,5-Dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]pyrocatechol 22297431 PubChem C19H24O5 XLTITIJKWVRJMS-UHFFFAOYSA-N C1=CC(=CC=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O 871 0.815 901 913 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.92
3-ISOPROPYLCATECHOL MSI2A InSource 2.16 275.0229 [M-H]- 40 1.829 4098754 0.884 3-isopropylcatechol 3-isopropylbenzene-1,2-diol 3-ISOPROPYLCATECHOL CHEBI:28708 ChEBI C9H12O2 XLZHGKDRKSKCAU-UHFFFAOYSA-N CC(C)c1cccc(O)c1O 709 0.782 837 952 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Cumenes Cumenes 1.57
(2S,3S)-2-(3,4,5-TRIHYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMENE-3,5,7-TRIOL MSI2A InSource 2.264 239.056 [2M-H]- 40 3.287 2393783 0.86 (+)-epigallocatechin (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEBI:71227 ChEBI C15H14O7 XMOCLSLCDHWDHP-WFASDCNBSA-N O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1 472 0.67 628 906 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Epigallocatechins 3.17
FAHFA 22:6/18:0 MSI2A Regular 0.919 609.49 [M-H]- 20 2.638 1794697 0.959 FAHFA 22:6/18:0 MDLB:0213221 MS-DIAL LipidBlast C40H66O4 XOAVRDYBDXXNJH-IXWYAUBQNA-N CCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 413 0.682 652 909 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.5
GLYCYLGLYCYL-L-LEUCINE MSI2A InSource 12.334 478.2156 [2M-H]- 40 2.668 210852 0.942 Gly-Gly-Leu glycylglycyl-L-leucine CHEBI:73904 ChEBI C10H19N3O4 XPJBQTCXPJNIFE-ZETCQYMHSA-N CC(C)C[C@H](NC(=O)CNC(=O)CN)C(O)=O 659 0.668 771 898 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 12.18
P-HYDROXYPHENYLACETIC ACID MSI2A InSource 3.068 230.9968 [M-H]- 40 2.244 16468354 0.957 p-Hydroxyphenylacetic acid 2-(4-hydroxyphenyl)acetic acid P-Hydroxyphenylacetic acid HMDB0000020 HMDB C8H8O3 XQXPVVBIMDBYFF-UHFFFAOYSA-N OC(=O)CC1=CC=C(O)C=C1 791 0.724 837 961 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 2.66
2-(4-HYDROXYPHENYL)-6-[(E)-2-(4-HYDROXYPHENYL)VINYL]-2,3-DIHYDROPYRAN-4-ONE MSI2A Regular 1.076 307.0972 [M-H]- 20 1.818 31131846 0.829 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one 2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydropyran-4-one 118319242 PubChem C19H16O4 XRFSYDSFAJCJHE-XCVCLJGOSA-N C1C(OC(=CC1=O)/C=C/C2=CC=C(C=C2)O)C3=CC=C(C=C3)O 898 0.792 917 988 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.38
2-[(2S,3E,4S)-5-CARBOMETHOXY-3-ETHYLIDENE-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4H-PYRAN-4-YL]ACETIC ACID MSI2A Regular 6.46 439.0999 [M+Cl]- 20 0.585 4396327 0.945 2-[(2S,3E,4S)-3-Ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid 2-[(2S,3E,4S)-5-carbomethoxy-3-ethylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4H-pyran-4-yl]acetic acid 10692563 PubChem C17H24O11 XSCVKBFEPYGZSL-JYVCFIOWSA-N C/C=C/1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O 558 0.725 949 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 6.44
(2S)-5-GUANIDINO-2-(LAUROYLAMINO)VALERIC ACID MSI2A InSource 6.717 399.3228 [M-H-CH2N2]- 40 0.466 1190561 0.935 N2-(1-Oxododecyl)-L-arginine (2S)-5-guanidino-2-(lauroylamino)valeric acid 6451888 PubChem C18H36N4O3 XTJKNGLLPGBHHO-HNNXBMFYSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O 554 0.667 973 984 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.22
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE MSI2A Regular 9.286 375.2247 [2M-H]- 20 0.462 3253921 0.931 2-(2-azaniumylethanoylamino)hexanoate 2-[(2-ammonioacetyl)amino]hexanoate 53448595 PubChem C8H16N2O3 XVUIZOUTLADVIH-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C[NH3+] 631 0.796 965 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.38
7-(3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)OXY-2-(4-HYDROXYPHENYL)CHROMAN-3,5-DIOL MSI2A InSource 3.204 335.0771 [M-H]- 40 3.352 746586 0.79 7-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol 7-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)oxy-2-(4-hydroxyphenyl)chroman-3,5-diol 56776287 PubChem C20H22O9 XWFQRXGYJJOFCO-UHFFFAOYSA-N C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(O3)CO)O)O)C4=CC=C(C=C4)O)O 544 0.681 704 853 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 3.79
2-METHYLOL-6-[(E)-1-METHYL-3-(1,2,4-TRIHYDROXY-2,6,6-TRIMETHYL-CYCLOHEXYL)ALLYLOXY]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 5.314 451.2177 [M+CHO2]- 20 2.795 722579 0.778 NCGC00384890-01 2-methylol-6-[(E)-1-methyl-3-(1,2,4-trihydroxy-2,6,6-trimethyl-cyclohexyl)allyloxy]tetrahydropyran-3,4,5-triol 71694406 PubChem C19H34O9 XZRJEYQBLXDNNU-AATRIKPKSA-N CC(/C=C/C1(C(CC(CC1(C)O)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)O 751 0.768 843 957 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 5.06
2-(6-HYDROXY-2-KETO-3,8-DIMETHYL-4,5,6,7,8,8A-HEXAHYDRO-1H-AZULEN-5-YL)ACRYLIC ACID MSI2A InSource 1.444 223.0599 [M-H-CO2]- 40 3.441 527213 0.794 2-(6-Hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoic acid 2-(6-hydroxy-2-keto-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)acrylic acid 57509376 PubChem C15H20O4 XZYBSTWAAUDUQG-UHFFFAOYSA-N CC1CC(C(CC2=C(C(=O)CC12)C)C(=C)C(=O)O)O 537 0.653 686 863 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Guaianes 1.64
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID MSI2A Regular 10.231 259.1292 [M-H]- 20 1.678 43598810 0.95 Glutamylleucine (2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-methylpentanoic acid HMDB0028823 HMDB C11H20N2O5 YBAFDPFAUTYYRW-YUMQZZPRSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 955 0.94 974 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.38
2-[[(9~{Z},12~{Z})-OCTADECA-9,12-DIENOYL]AMINO]ACETIC ACID MSI2A InSource 1.236 412.2856 [M-H]- 40 0.137 2550867 0.985 N-linoleoylglycine 2-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]acetic acid 6433346 PubChem C20H35NO3 YCRHZEHWEYAHCO-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)NCC(=O)O 400 0.651 957 973 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.97
HEXCER 18:0;3O/16:0;(2OH) MSI2A Regular 3.309 778.569 [M+HCOO]- 20 1.091 1609054 0.975 HexCer 18:0;3O/16:0;(2OH) MDLB:0278114 MS-DIAL LipidBlast C40H79NO10 YGQNMWJVCQBFGZ-UHFFFAOYNA-N CCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC 618 0.704 806 860 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 4.27
SALICYLIC ACID MSI2A Regular 1.219 137.0245 [M-H]- 40 0.934 5623375 0.971 Salicylic acid 2-hydroxybenzoic acid Salicylic acid HMDB0001895 HMDB C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1O 695 0.828 978 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 2.1
(E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE MSI2A InSource 0.792 257.0124 [M-H]- 40 2.124 2860902 0.971 (E)-3,4-Dihydroxybenzylideneacetone (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one 9942292 PubChem C10H10O3 YIFZKRGUGKLILR-NSCUHMNNSA-N CC(=O)/C=C/C1=CC(=C(C=C1)O)O 708 0.734 616 696 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 1.59
ISOACETOVANILLONE MSI2A InSource 1.106 275.0229 [M-H]- 40 1.051 14324887 0.878 isoacetovanillone CHEBI:67899 ChEBI C9H10O3 YLTGFGDODHXMFB-UHFFFAOYSA-N COc1ccc(cc1O)C(C)=O 759 0.657 950 966 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.67
3-FORMYL-2-HYDROXYBENZOIC ACID MSI2A Regular 2.156 121.0296 [M-H-CO2]- 80 1.993 102321 0.977 3-formylsalicylic acid 3-formyl-2-hydroxybenzoic acid CHEBI:34334 ChEBI C8H6O4 YOEUNKPREOJHBW-UHFFFAOYSA-N OC(=O)c1cccc(C=O)c1O 613 0.672 862 958 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 2.22
PROTOCATECHUIC ACID MSI2A InSource 2.947 232.9761 [M-H]- 40 1.318 1541303 0.871 Protocatechuic acid 3,4-dihydroxybenzoic acid Protocatechuic acid HMDB0001856 HMDB C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C=C1 882 0.693 927 966 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 2.73
3,3'-OXYBIS(5-METHYLBENZENE-1,2-DIOL) MSI2A InSource 1.051 246.9916 [M-H]- 40 2.578 5603402 0.975 violaceol I 3,3'-oxybis(5-methylbenzene-1,2-diol) CHEBI:64415 ChEBI C14H14O5 YRZXKRQRZJMBFT-UHFFFAOYSA-N Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1 816 0.77 860 899 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 1.81
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}BUTANOIC ACID MSI2A Regular 12.079 309.1083 [M-H]- 20 2.048 1993339 0.908 Glutamyltyrosine (4S)-4-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid HMDB0028831 HMDB C14H18N2O6 YSWHPLCDIMUKFE-QWRGUYRKSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 936 0.933 969 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.58
(2R)-2-ACETAMIDO-3-[[(2R)-2-ACETAMIDO-2-CARBOXY-ETHYL]DISULFANYL]PROPIONIC ACID MSI2A Regular 10.652 323.0372 [M-H]- 20 1.878 1058826 0.816 N,N'-Diacetyl-L-cystine (2R)-2-acetamido-3-[[(2R)-2-acetamido-2-carboxy-ethyl]disulfanyl]propionic acid 6995101 PubChem C10H16N2O6S2 YTPQSLLEROSACP-YUMQZZPRSA-N CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)C)C(=O)O 901 0.845 936 992 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.31
4-[[(2R,3R,4R,5S,6R)-3-ACETAMIDO-6-(HYDROXYMETHYL)-4,5-BIS(OXIDANYL)OXAN-2-YL]AMINO]-2-AZANYL-4-OXIDANYLIDENE-BUTANOIC ACID MSI2A Regular 13.966 334.1247 [M-H]- 20 2.217 260977 0.961 L-Asparagine, N-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]- 4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic acid 91746260 PubChem C12H21N3O8 YTTRPBWEMMPYSW-VFFCQLMOSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)CC(C(=O)O)N)CO)O)O 758 0.799 861 921 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glycosyl-amino acids 14.08
20-HDOHE MSI2A Regular 0.997 343.2287 [M-H]- 20 3.628 8670973 0.919 (+/-)-20-HDoHE (+/-)-20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid 20-HDoHE LMFA04000033 LipidMaps C22H32O3 YUZXOJOCNGKDNI-LFVREGEGSA-N C(O)(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC=CC(CC)O 631 0.658 687 857 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very long-chain fatty acids 1.25
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID MSI2A Regular 5.926 452.2782 [M-H]- 40 0.466 32362000 0.977 LysoPE(16:0/0:0) (2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid HMDB0011503 HMDB C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN 805 0.682 971 991 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.31
GINKGOLIC ACID MSI2A Regular 0.959 345.2432 [M-H]- 40 1.493 19015363 0.974 6-((Z)-heptadec-8-en-1-yl)salicylic acid (Z)-2-(heptadec-8-en-1-yl)-6-hydroxybenzoic acid Ginkgolic acid LMPK15040003 LipidMaps C22H34O3 YXHVCZZLWZYHSA-FPLPWBNLSA-N C1=CC(=C(C(=C1)CCCCCCC/C=CCCCCCC)C(=O)O)O 972 0.875 984 990 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 1.33
(3S)-3-AMINO-3-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PROPANOIC ACID MSI2A Regular 11.529 279.0984 [M-H]- 20 2.421 1120520 0.914 Aspartylphenylalanine (3S)-3-amino-3-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propanoic acid HMDB0000706 HMDB C13H16N2O5 YZQCXOFQZKCETR-UWVGGRQHSA-N N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 894 0.822 933 960 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 10.61
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE MSI2A Regular 12.872 574.2002 [M+CHO2]- 20 2.589 302631 1 Lewis X trisaccharide N-[(2R,3R,4R,5R)-5,6-dihydroxy-1-oxo-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]acetamide HMDB0006568 HMDB C20H35NO15 ZAFUNKXZZPSTLA-MBKDEEHCSA-N [H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](NC(C)=O)C=O 786 0.758 880 959 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.24
5-HYDROXY-1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE MSI2A Regular 1.16 313.1446 [M-H]- 20 0.939 15794484 0.935 Platyphyllonol 5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one 13347312 PubChem C19H22O4 ZBFSUZGUYFFWGY-UHFFFAOYSA-N C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)O)O 846 0.906 984 989 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 1.4
4-KETO-2-METHYL-1H-QUINOLINE-6-CARBOXYLIC ACID ETHYL ESTER MSI2A Regular 2.104 202.0508 [M-H-C2H4]- 20 0.298 1029507 0.949 Ethyl 4-hydroxy-2-methylquinoline-6-carboxylate 4-keto-2-methyl-1H-quinoline-6-carboxylic acid ethyl ester 232605 PubChem C13H13NO3 ZBJWZYUUWDUKMK-UHFFFAOYSA-N CCOC(=O)C1=CC2=C(C=C1)NC(=CC2=O)C 610 0.94 999 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.46
2-[[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]AMINO]PROPIONIC ACID MSI2A InSource 2.859 462.3226 [M-H]- 80 0 1914444 0.986 N-Arachidonoyl-L-Alanine 2-[[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]amino]propionic acid 16759336 PubChem C23H37NO3 ZECSOKFEQQDUCP-ZKWNWVNESA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC(C)C(=O)O 361 0.669 993 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.03
TRIMETHYL(2-{[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.457 790.5586 [M+HCOO]- 20 1.165 3774846 0.98 PC(15:0/18:1(9Z)) trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0007939 HMDB C41H80NO8P ZEWLMKXMNQOCOQ-KUNNKMQBSA-N CCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 495 0.711 779 855 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
4-METHOXYBENZOIC ACID MSI2A Regular 1.481 151.0398 [M-H]- 20 1.445 296042 1 p-Anisic acid 4-methoxybenzoic acid HMDB0001101 HMDB C8H8O3 ZEYHEAKUIGZSGI-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)=O 260 0.707 911 984 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives P-methoxybenzoic acids and derivatives 1.69
4-HYDROXY-3,5,5-TRIMETHYL-4-[(1E)-3-[(3,4,5-TRIHYDROXY-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXAN-2-YL)OXY]BUT-1-EN-1-YL]CYCLOHEX-2-EN-1-ONE MSI2A Regular 6.496 563.2348 [M+CHO2]- 20 1.062 5228350 0.937 Vomifoliol 9-[xylosyl-(1->6)-glucoside] 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one HMDB0035520 HMDB C24H38O12 ZHAMWJWQXSZIAQ-AATRIKPKSA-N CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=CC1(O)C(C)=CC(=O)CC1(C)C 892 0.779 969 988 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 6.96
CIRSIMARITIN MSI2A Regular 1.056 313.0716 [M-H]- 40 2.553 5419799 0.904 Cirsimaritin LMPK12111163 LipidMaps C17H14O6 ZIIAJIWLQUVGHB-UHFFFAOYSA-N C=1(C(=C(C2=C(C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC)OC 887 0.845 952 955 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 1.4
(3R,4R)-3-HYDROXY-3,4-DIVANILLYL-TETRAHYDROFURAN-2-ONE MSI2A InSource 0.972 289.0022 [M-H]- 40 3.639 1186854 0.753 (+)-Nortrachelogenin (3R,4R)-3-hydroxy-3,4-divanillyl-tetrahydrofuran-2-one 479756 PubChem C20H22O7 ZITBJWXLODLDRH-JLTOFOAXSA-N COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@]2(CC3=CC(=C(C=C3)O)OC)O)O 596 0.683 703 842 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans 9,9'-epoxylignans 1.72
2-SULFANYLETHANE-1-SULFONIC ACID MSI2A InSource 4.648 289.0498 [M-H]- 40 0.451 639183 0.869 Mesna 2-sulfanylethane-1-sulfonic acid HMDB0003745 HMDB C2H6O3S2 ZNEWHQLOPFWXOF-UHFFFAOYSA-N OS(=O)(=O)CCS 449 0.759 959 999 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 4.19
ETHYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE MSI2A InSource 0.9 415.3216 [M-H]- 80 0.94 2102926 0.838 ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate HMDB0131282 HMDB C11H12O3 ZOQCEVXVQCPESC-VMPITWQZSA-N [H]C(=C([H])C1=CC=C(O)C=C1)C(=O)OCC 746 0.8 937 947 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acid esters 1.27
2-SUCCINIMIDOACETIC ACID MSI2A Regular 9.363 156.0301 [M-H]- 20 1.067 1067279 0.979 2-(2,5-Dioxopyrrolidin-1-yl)acetic acid 2-succinimidoacetic acid 96182 PubChem C6H7NO4 ZQBWYXZRSMMISZ-UHFFFAOYSA-N C1CC(=O)N(C1=O)CC(=O)O 822 0.948 941 951 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 9.13
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL MSI2A Regular 5.603 461.1665 [M+CHO2]- 20 2.215 5366762 0.939 Phenylethyl primeveroside 2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol HMDB0041274 HMDB C19H28O10 ZRGXCWYRIBRSQA-UHFFFAOYSA-N OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O 939 0.832 956 968 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 5.44
4-(3,4-DIHYDROXYPHENYL)-6,7-DIHYDROXY-2-NAPHTHOIC ACID MSI2A Regular 3.72 311.0559 [M-H]- 40 3.751 61477854 0.839 4-(3,4-Dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid 4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-naphthoic acid 195328 PubChem C17H12O6 ZSKDVJYWOHBGNI-UHFFFAOYSA-N C1=CC(=C(C=C1C2=C3C=C(C(=CC3=CC(=C2)C(=O)O)O)O)O)O 784 0.787 822 857 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthalenecarboxylic acids and derivatives Naphthalenecarboxylic acids 3.34
3-(5-FORMYL-2-HYDROXY-PHENOXY)-4-METHOXY-BENZOIC ACID MSI2A Regular 1.394 137.0242 [M-H-C8H6O3]- 80 2.073 56811208 0.94 3-(5-Formyl-2-hydroxyphenoxy)-4-methoxybenzoic acid 3-(5-formyl-2-hydroxy-phenoxy)-4-methoxy-benzoic acid 13888498 PubChem C15H12O6 ZULGBROEAWAPKY-UHFFFAOYSA-N COC1=C(C=C(C=C1)C(=O)O)OC2=C(C=CC(=C2)C=O)O 923 0.797 957 965 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 1.99
2-KETO-5-SULFO-1H-PYRIDINE-3-CARBOXYLIC ACID MSI2A InSource 6.302 274.0389 [M-H-CO2]- 40 0.178 555955 0.741 2-Hydroxy-5-sulfonicotinic acid 2-keto-5-sulfo-1H-pyridine-3-carboxylic acid 2763978 PubChem C6H5NO6S ZUWITCSMJULFEU-UHFFFAOYSA-N C1=C(C(=O)NC=C1S(=O)(=O)O)C(=O)O 500 0.681 973 983 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 5.99
L-ALPHA-ASPARTYL-L-LEUCINE MSI2A Regular 11.168 245.114 [M-H]- 20 2.042 3744037 0.907 alpha-Asp-Leu L-alpha-aspartyl-L-leucine CHEBI:68596 ChEBI C10H18N2O5 ZVDPYSVOZFINEE-BQBZGAKWSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O 925 0.808 950 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.02
3-(3-HYDROXY-4-METHOXYPHENYL)PROPANOIC ACID MSI2A InSource 1.197 314.1396 [M-H]- 40 1.938 3533373 0.971 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 3-(3-hydroxy-4-methoxyphenyl)propanoic acid HMDB0131138 HMDB C10H12O4 ZVIJTQFTLXXGJA-UHFFFAOYSA-N COC1=C(O)C=C(CCC(O)=O)C=C1 871 0.698 906 942 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.91
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE MSI2A InSource 1.321 439.1873 [M-H]- 40 2.184 6482948 0.952 (E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxy-phenyl)acrylamide 23928118 PubChem C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N CC(=O)NCCCCNC(=O)/C=C/C1=CC(=C(C=C1)O)OC 859 0.838 892 892 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 2.16
N-[2-(3,4-DIHYDROXYPHENYL)ETHYL]ADAMANTANE-1-CARBOXAMIDE MSI2A InSource 1.103 274.0389 [2M-H]- 40 2.04 18824768 0.97 Dopamantine N-[2-(3,4-dihydroxyphenyl)ethyl]adamantane-1-carboxamide 38361 PubChem C19H25NO3 ZWKFENYDXISLGK-UHFFFAOYSA-N C1C2CC3CC1CC(C2)(C3)C(=O)NCCC4=CC(=C(C=C4)O)O 743 0.692 837 935 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Catechols 1.95
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-CARBOXYPYRROLIDINO]-3-KETO-2-METHYL-PROPYL]DISULFANYL]-2-METHYL-PROPANOYL]PROLINE MSI2A Regular 2.263 182.0819 [M-H-C9H15NO3S2]- 20 0.98 4741450 0.94 Captopril disulfide (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidino]-3-keto-2-methyl-propyl]disulfanyl]-2-methyl-propanoyl]proline 10002934 PubChem C18H28N2O6S2 ZWKRXBCJAUKDCI-MQYQWHSLSA-N C[C@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)N2CCC[C@H]2C(=O)O 245 0.805 786 809 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 3.19
2,4-DIHYDROXYBENZOPHENONE MSI2A InSource 1.018 154.9906 [M-H-C6H6]- 40 1.241 875131 0.965 BENZOPHENONE-1 2,4-DIHYDROXYBENZOPHENONE 8572 PubChem C13H10O3 ZXDDPOHVAMWLBH-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O 514 0.723 907 997 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 1.4
QUINOLINE-2,8-DIOL MSI2A Regular 1.423 160.0401 [M-H]- 80 2.844 298078 0.98 quinoline-2,8-diol quinoline-2,8-diol CHEBI:17715 ChEBI C9H7NO2 ZXZKYYHTWHJHFT-UHFFFAOYSA-N Oc1ccc2cccc(O)c2n1 823 0.843 902 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Quinolones and derivatives 2.12
SPINACETIN 3-GENTIOBIOSIDE MSI2A Regular 7.981 669.1678 [M-H]- 40 3.406 1975642 1 Spinacetin 3-gentiobioside LMPK12112901 LipidMaps C29H34O18 ZZNVCZGRNCQHCQ-VGVXESMJSA-N C=1(C(=C(C2=C(C1)OC(=C(C2=O)O[C@@H]3C(C([C@@H](C(O3)CO[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O)C5=CC=C(C(=C5)OC)O)O)OC)O 918 0.887 939 942 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 7.71
1-(ALPHA-METHYL-4-(2-METHYLPROPYL)BENZENEACETATE)-BETA-D-GLUCOPYRANURONIC ACID MSI2B Regular 11.299 193.0352 [M-H-C13H16O]- 20 2.789 1027886 0.889 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid HMDB0010343 HMDB C19H26O8 ABOLXXZAJIAUGR-JPMMFUSZSA-N CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O 910 0.934 934 990 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 3.5
L-METHIONYL-L-GLUTAMIC ACID MSI2B Regular 11.592 277.0859 [M-H]- 20 2.26 590742 0.847 Met-Glu L-methionyl-L-glutamic acid CHEBI:74702 ChEBI C10H18N2O5S ADHNYKZHPOEULM-BQBZGAKWSA-N CSCC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O 656 0.742 804 886 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.79
ACAMPROSATE MSI2B Regular 5.069 180.0337 [M-H]- 40 0.226 6095581 0.984 Acamprosate 3-acetamidopropane-1-sulfonic acid Acamprosate HMDB0014797 HMDB C5H11NO4S AFCGFAGUEYAMAO-UHFFFAOYSA-N CC(=O)NCCCS(O)(=O)=O 521 0.679 961 993 MONA Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 6.46
9-HYDROXY-NONANOIC ACID MSI2B Regular 1.19 173.1182 [M-H]- 20 1.361 1074309 0.856 9-hydroxy pelargonic acid 9-hydroxy-nonanoic acid LMFA01050028 LipidMaps C9H18O3 AFZMICRBFKZNIH-UHFFFAOYSA-N C(CC(O)=O)CCCCCCO 438 0.742 884 941 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 2.32
SULFOACETIC ACID MSI2B Regular 11.391 138.9708 [M-H]- 20 0.929 1038816 0.883 sulfoacetic acid sulfoacetic acid Sulfoacetic acid CHEBI:50519 ChEBI C2H4O5S AGGIJOLULBJGTQ-UHFFFAOYSA-N OC(=O)CS(O)(=O)=O 745 0.957 994 999 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 7.54
GLYCYL-L-TRYPTOPHAN MSI2B Regular 9.423 260.1039 [M-H]- 40 1.854 240724 0.997 Gly-Trp glycyl-L-tryptophan CHEBI:73921 ChEBI C13H15N3O3 AJHCSUXXECOXOY-NSHDSACASA-N NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 636 0.673 854 893 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 10.5
2-[(2-HYDROXY-3-METHYL-BUTANOYL)AMINO]-3-METHYL-BUTYRIC ACID MSI2B Regular 2.045 216.1234 [M-H]- 20 1.372 1372512 0.982 2-[(2-Hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid 2-[(2-hydroxy-3-methyl-butanoyl)amino]-3-methyl-butyric acid 71336736 PubChem C10H19NO4 AMBDHXBXGARDLW-UHFFFAOYSA-N CC(C)C(C(=O)O)NC(=O)C(C(C)C)O 739 0.814 853 979 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.22
2,3-DIHYDROXY-2-METHYLBUTANOIC ACID MSI2B Regular 3.03 133.0505 [M-H]- 20 1.843 18883773 0.956 2,3-Dihydroxy-2-methylbutanoic acid 2,3-dihydroxy-2-methylbutanoic acid HMDB0029576 HMDB C5H10O4 AOWPAWLEXIYETE-UHFFFAOYSA-N CC(O)C(C)(O)C(O)=O 695 0.716 727 835 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 5.36
L-THREONYL-L-METHIONINE MSI2B Regular 9.548 249.0909 [M-H]- 20 1.559 1894576 0.876 Thr-Met L-threonyl-L-methionine CHEBI:74861 ChEBI C9H18N2O4S APIDTRXFGYOLLH-VQVTYTSYSA-N CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O 716 0.746 862 877 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.36
2-METHYL-GLUTARIC ACID MSI2B Regular 2.129 145.0504 [M-H]- 20 1.147 17187452 0.921 2-Methylglutaric acid 2-methylpentanedioic acid 2-methyl-glutaric acid HMDB0000422 HMDB C6H10O4 AQYCMVICBNBXNA-UHFFFAOYSA-N CC(CCC(O)=O)C(O)=O 828 0.928 964 990 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 3.51
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)CHROMAN-4-ONE MSI2B Regular 5.081 609.1828 [M-H]- 40 3.384 63865687 0.963 Neohesperidin (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 442439 PubChem C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 926 0.883 945 954 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.81
2-DEOXY-RIBOSE MSI2B Regular 3.003 133.0503 [M-H]- 20 1.895 5664079 0.903 2-Deoxy-D-ribose (3S,4R)-3,4,5-trihydroxyvaleraldehyde 2-deoxy-ribose 5460005 PubChem C5H10O4 ASJSAQIRZKANQN-CRCLSJGQSA-N C(C=O)[C@@H]([C@@H](CO)O)O 447 0.737 533 598 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Beta-hydroxy aldehydes 6.29
(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAPENTACOSAN-1-AMINIUM 4-OXIDE MSI2B Regular 5.35 540.3301 [M+HCOO]- 20 0.543 878506491 0.98 1-O-palmitoyl-sn-glycero-3-phosphocholine (7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide CHEBI:28468 ChEBI C24H51NO7P ASWBNKHCZGQVJV-HSZRJFAPSA-O CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C 663 0.81 782 788 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 4.01
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDE MSI2B Regular 2.558 776.5536 [M+HCOO]- 20 1.17 26541054 0.992 Araliacerebroside N-[(8E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanamide HMDB0033621 HMDB C40H77NO10 AYBHLNMQTQBJBX-XUTLUUPISA-N CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC 619 0.697 808 867 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 4.2
SUCRALOSE MSI2B Regular 2.523 395.0066 [M-H]- 20 1.13 14038575 1 sucralose 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside Sucralose CHEBI:32159 ChEBI C12H19Cl3O8 BAQAVOSOZGMPRM-QBMZZYIRSA-N OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl 729 0.89 915 994 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C-glycosyl compounds 5.05
(2S,3R)-3-HYDROXYPYRROLIDINIUM-2-CARBOXYLATE MSI2B Regular 4.299 130.0508 [M-H]- 20 1.014 15601706 0.987 cis-3-hydroxy-L-proline zwitterion (2S,3R)-3-hydroxypyrrolidinium-2-carboxylate CHEBI:60041 ChEBI C5H9NO3 BJBUEDPLEOHJGE-DMTCNVIQSA-N O[C@@H]1CC[NH2+][C@@H]1C([O-])=O 497 0.703 854 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 8.74
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 2.168 145.0507 [M-H-C7H13NO2]- 20 1.288 7327781 0.894 O-adipoyl-L-carnitine (3R)-3-[(5-carboxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate CHEBI:86507 ChEBI C13H23NO6 BSVHAXJKBCWVDA-SNVBAGLBSA-N C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O 890 0.926 897 909 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 7.14
2-(3,4-DIMETHOXYPHENOXY)-6-[(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 4.854 493.1567 [M+CHO2]- 20 1.703 1201007 0.859 ACon1_001771 2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-3,4,5-triol 24150640 PubChem C19H28O12 BUKNGVJDVSRYIT-UHFFFAOYSA-N COC1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC 957 0.793 974 982 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 7.29
2-[(3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-6-(5-HYDROXY-1,7,7-TRIMETHYL-NORBORNAN-2-YL)OXY-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 5.2 509.2261 [M+CHO2]- 20 1.088 2178390 0.794 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(5-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol 2-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]-6-(5-hydroxy-1,7,7-trimethyl-norbornan-2-yl)oxy-tetrahydropyran-3,4,5-triol 51136374 PubChem C21H36O11 BVEVSYQMQABMQM-UHFFFAOYSA-N CC1(C2CC(C1(CC2O)C)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C 525 0.669 920 962 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 6.78
2-HYDROXYISOBUTYRIC ACID MSI2B Regular 2.026 103.0397 [M-H]- 20 0.847 7842462 0.971 Alpha-Hydroxyisobutyric acid 2-hydroxy-2-methylpropanoic acid 2-hydroxyisobutyric acid HMDB0000729 HMDB C4H8O3 BWLBGMIXKSTLSX-UHFFFAOYSA-N CC(C)(O)C(O)=O 457 0.857 790 999 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives Alpha hydroxy acids and derivatives 3.7
4-HYDROXY-8-METHOXYQUINOLINE-2-CARBOXYLIC ACID MSI2B Regular 4.645 218.0452 [M-H]- 20 0.648 570721 0.962 8-Methoxykynurenate 4-hydroxy-8-methoxyquinoline-2-carboxylic acid HMDB0060426 HMDB C11H9NO4 BXZSKDOPGDPDEG-UHFFFAOYSA-N COC1=CC=CC2=C(O)C=C(N=C12)C(O)=O 746 0.922 993 994 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.65
(2R,3S)-2-HYDROXY-2-(4-HYDROXYBENZYL)-3-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-SUCCINIC ACID MSI2B Regular 2.212 193.0502 [M-H-C11H10O6]- 20 1.46 3106640 0.961 Cimicifugic acid E (2R,3S)-2-hydroxy-2-(4-hydroxybenzyl)-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-succinic acid 10002902 PubChem C21H20O10 CAIGUMKGQLGFBR-PZTMCFHLSA-N COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O)O 563 0.803 788 932 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 5.75
3-(2,4-DIMETHOXYANILINO)-3-KETO-PROPIONIC ACID MSI2B Regular 3.946 238.0715 [M-H]- 20 1.581 738447 0.916 3-[(2,4-Dimethoxyphenyl)amino]-3-oxopropanoic acid 3-(2,4-dimethoxyanilino)-3-keto-propionic acid 16481157 PubChem C11H13NO5 CBEUCURXDTTYJZ-UHFFFAOYSA-N COC1=CC(=C(C=C1)NC(=O)CC(=O)O)OC 364 0.654 797 983 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 2.53
4-KETO-1H-PYRIDINE-3-CARBOXYLIC ACID MSI2B Regular 1.572 138.0198 [M-H]- 40 1.212 2405256 0.977 4-Hydroxynicotinic acid 4-keto-1H-pyridine-3-carboxylic acid 69113 PubChem C6H5NO3 CHCUBGPSZDGABM-UHFFFAOYSA-N C1=CNC=C(C1=O)C(=O)O 645 0.741 983 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 4.67
N-[(2S,3R,4R,5S,6R)-5-HYDROXY-6-METHYLOL-2-[(2S,3R,4S,5S,6R)-2,3,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-4-YL]OXY-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE MSI2B Regular 13.612 580.1638 [M+Cl]- 20 2.656 780277 0.988 N-[(2S,3R,4R,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-methylol-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide 191729 PubChem C20H35NO16 CJOPBLPCFAQCNO-NJGGIFKPSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O 849 0.901 903 949 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.48
L-THREONYL-L-VALINE MSI2B Regular 9.45 217.119 [M-H]- 20 1.173 47994702 0.894 Thr-Val L-threonyl-L-valine CHEBI:90328 ChEBI C9H18N2O4 CKHWEVXPLJBEOZ-VQVTYTSYSA-N C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)C(C)C 915 0.98 991 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 11.29
DEOXYCYTIDINE MSI2B Regular 5.635 226.0824 [M-H]- 20 1.939 175833 0.934 Deoxycytidine 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one Deoxycytidine HMDB0000014 HMDB C9H13N3O4 CKTSBUTUHBMZGZ-SHYZEUOFSA-N NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1 368 0.701 861 985 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 4.43
N-[1-(1H-BENZIMIDAZOL-2-YL)ETHYL]BENZENESULFONAMIDE MSI2B Regular 2.664 156.0126 [M-H-C9H8N2]- 40 1.46 1638863 0.975 N-[1-(1H-Benzimidazol-2-yl)ethyl]benzenesulfonamide N-[1-(1H-benzimidazol-2-yl)ethyl]benzenesulfonamide 4755009 PubChem C15H15N3O2S CLCPIWPAHNVTNV-UHFFFAOYSA-N CC(C1=NC2=CC=CC=C2N1)NS(=O)(=O)C3=CC=CC=C3 771 0.864 922 971 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 1.64
3-DEOXY-D-GLYCERO-D-GALACTO-2-NONULOSONIC ACID MSI2B Regular 9.432 129.0191 [M-H-C4H10O5]- 20 1.928 152696 0.766 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid CHEBI:131593 ChEBI C9H16O9 CLRLHXKNIYJWAW-YOQZMRDMSA-N O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H] 513 0.743 893 992 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C-glucuronides 12.36
HEXCER 18:0;2O/18:2;O MSI2B Regular 2.389 786.5741 [M+HCOO]- 20 0.789 1297929 0.973 HexCer 18:0;2O/18:2;O MDLB:0277898 MS-DIAL LipidBlast C42H79NO9 CPHVDRPJKYXRQO-CCLKJPSRNA-N CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC=C/C=CCCCCC 351 0.651 866 932 LipidBlast-Neg NA NA NA NA NA 3.82
4-[6-(4-HYDROXYPHENYL)-1,2,4,5-TETRAZIN-3-YL]PHENOL MSI2B Regular 1.015 118.0295 [M-H-C7H5N3O]- 80 1.942 194827 0.998 Phenol, 4,4'-(1,2,4,5-tetrazine-3,6-diyl)bis- 4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol 300451 PubChem C14H10N4O2 CPOMHYIJGJUENL-UHFFFAOYSA-N C1=CC(=CC=C1C2=NN=C(N=N2)C3=CC=C(C=C3)O)O 539 0.717 870 931 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 2.05
SULFURIC ACID [4-(7-HYDROXY-4-OXO-1-BENZOPYRAN-3-YL)PHENYL] ESTER MSI2B Regular 1.26 333.0072 [M-H]- 40 2.176 1121204 0.801 4H-1-Benzopyran-4-one, 7-hydroxy-3-[4-(sulfooxy)phenyl]- sulfuric acid [4-(7-hydroxy-4-oxo-1-benzopyran-3-yl)phenyl] ester 12114463 PubChem C15H10O7S CQRHJEVIKOKQMO-UHFFFAOYSA-N C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)OS(=O)(=O)O 564 0.712 825 886 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 4.02
MGDG O-18:1_15:0 MSI2B Regular 1.111 773.5793 [M+HCOO]- 20 1.963 3330712 0.988 MGDG O-18:1_15:0 MDLB:0319987 MS-DIAL LipidBlast C42H80O9 CRYJONMQBOHMKJ-ZCXUNETKNA-N CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=C/CCCCCCCC)COC1OC(CO)C(O)C(O)C1O 438 0.655 737 932 LipidBlast-Neg NA NA NA NA NA 2.49
(2R,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE MSI2B Regular 1.371 303.0506 [M-H]- 20 2.472 9691227 0.774 (-)-epitaxifolin (2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one CHEBI:75747 ChEBI C15H12O7 CXQWRCVTCMQVQX-HUUCEWRRSA-N O[C@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 847 0.863 918 936 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Flavanonols 3.2
(2S)-3-(ALPHA-D-GALACTOPYRANOSYLOXY)PROPANE-1,2-DIYL DIHEXADECANOATE MSI2B Regular 1.279 775.5591 [M+HCOO]- 20 1.062 674619 0.995 1,2-dipalmitoyl-3-alpha-D-galactosyl-sn-glycerol (2S)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl dihexadecanoate CHEBI:63752 ChEBI C41H78O10 DFUALJIUMYYHRG-WBRCYQTJSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC 325 0.77 912 976 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosyldiacylglycerols 2.81
1-FORMYLPROLINE MSI2B Regular 6.335 142.0506 [M-H]- 20 0.443 927710 0.97 1-Formylpyrrolidine-2-carboxylic acid 1-formylproline 96434 PubChem C6H9NO3 DHDRGOURKDLAOT-UHFFFAOYSA-N C1CC(N(C1)C=O)C(=O)O 519 0.89 890 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.94
3-SUCCINIMIDOPROPIONIC ACID MSI2B Regular 2.434 170.0457 [M-H]- 20 1.025 583744 0.909 3-(2,5-Dioxopyrrolidin-1-yl)propanoic acid 3-succinimidopropionic acid 245861 PubChem C7H9NO4 DPISPNNORVOBQY-UHFFFAOYSA-N C1CC(=O)N(C1=O)CCC(=O)O 561 0.727 935 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid imides 4.79
7-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID MSI2B Regular 1.169 197.0814 [M-H-C6H10O5]- 20 2.06 1521323 0.93 7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 23955871 PubChem C16H24O9 DSXFHNSGLYXPNG-WUBGXZNDSA-N CC1CCC2C1C(OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 366 0.717 724 882 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Iridoid O-glycosides 4.29
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID MSI2B Regular 4.131 227.1031 [M-H]- 20 1.187 7011222 0.963 (2S)-3-Methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (2S)-2-[[(2R)-5-ketoprolyl]amino]-3-methyl-butyric acid 28191825 PubChem C10H16N2O4 DTSWLLBBGHRXQH-SVRRBLITSA-N CC(C)[C@@H](C(=O)O)NC(=O)[C@H]1CCC(=O)N1 242 0.722 851 954 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 7.73
2-ACETAMIDO-2-DEOXY-D-GALACTITOL MSI2B Regular 7.45 268.1035 [M+HCO2]- 20 1.135 21618862 0.967 N-acetyl-D-galactosaminitol 2-acetamido-2-deoxy-D-galactitol CHEBI:53480 ChEBI C8H17NO6 DWAICOVNOFPYLS-OSMVPFSASA-N CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO 906 0.69 973 997 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 11.33
LEUCROSE MSI2B Regular 9.57 377.0846 [M+Cl]- 20 2.552 1493085 0.898 Leucrose (3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one Leucrose 165577 PubChem C12H22O11 DXALOGXSFLZLLN-WTZPKTTFSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H](C(=O)CO)O)O)O)O)O)O 753 0.759 833 874 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.3
L-TRYPTOPHYL-L-PROLINE MSI2B Regular 7.962 300.1351 [M-H]- 40 1.715 4860810 0.837 Trp-Pro L-tryptophyl-L-proline CHEBI:141449 ChEBI C16H19N3O3 DXYQIGZZWYBXSD-JSGCOSHPSA-N C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N3[C@H](C(=O)O)CCC3 768 0.705 910 940 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.62
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]PROPANOIC ACID MSI2B Regular 12.446 216.0986 [M-H]- 20 1.987 151272 0.939 Glutaminylalanine (2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]propanoic acid HMDB0028790 HMDB C8H15N3O4 FAQVCWVVIYYWRR-WHFBIAKZSA-N C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O 402 0.745 790 906 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.49
CER 18:0;2O/17:0;(3OH) MSI2B Regular 1.035 614.5368 [M+HCOO]- 20 1.011 7398891 1 Cer 18:0;2O/17:0;(3OH) MDLB:0076891 MS-DIAL LipidBlast C35H71NO4 FCAGLPTUQJDWLS-UHFFFAOYNA-N CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCC 441 0.659 834 880 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 2.48
6-PIPERAZINO-7H-PURINE MSI2B Regular 2.771 148.0629 [M-H-C3H5N]- 40 2.065 1126259 1 6-(Piperazin-1-yl)-9H-purine 6-piperazino-7H-purine 3810979 PubChem C9H12N6 FFNVVVLETZYYJN-UHFFFAOYSA-N C1CN(CCN1)C2=NC=NC3=C2NC=N3 931 0.834 943 968 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-arylpiperazines 5.19
1-OXIDOPYRIDIN-1-IUM-2-CARBOXYLIC ACID MSI2B Regular 3.087 138.0194 [M-H]- 20 0.556 12484428 0.978 Picolinic acid N-oxide 1-oxidopyridin-1-ium-2-carboxylic acid 69986 PubChem C6H5NO3 FHYMLBVGNFVFBT-UHFFFAOYSA-N C1=CC=[N+](C(=C1)C(=O)O)[O-] 648 0.772 988 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 4.18
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-HYDROXY-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID MSI2B Regular 8.353 461.075 [M-H]- 20 1.575 1503569 0.919 Oxazepam glucuronide (2S,3S,4S,5R,6S)-6-[(7-chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid HMDB0041969 HMDB C21H19ClN2O8 FIKQKGFUBZQEBL-IFBJMGMISA-N O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O 910 0.709 954 970 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 4.45
ESTRONE 3-GLUCURONIDE MSI2B Regular 6.266 445.1867 [M-H]- 40 2.949 517873 0.6 Estrone glucuronide (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid Estrone 3-glucuronide HMDB0004483 HMDB C24H30O8 FJAZVHYPASAQKM-JBAURARKSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3CC[C@@]21[H] 625 0.674 810 951 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.31
SODIUM;(2S,4S,5R,6R)-5-ACETAMIDO-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-2-[[(2R,3S,4R,5R)-4,5,6-TRIHYDROXY-3-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-2-CARBOXYLATE MSI2B Regular 14.367 632.2048 [M-H]- 40 3.27 2223764 0.986 sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]methoxy]-2-oxanecarboxylate sodium;(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-carboxylate 23679057 PubChem C23H38NNaO19 FLXUDTRTHITHST-UHWLIUQISA-M CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O.[Na+] 793 0.735 871 903 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acylneuraminic acids NA
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-3-YL BETA-D-GLUCOPYRANOSIDURONIC ACID MSI2B Regular 1.289 285.0403 [M-H-C6H8O6]- 80 3.889 4227322 0.763 kaempferol 3-O-glucuronide 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid CHEBI:75721 ChEBI C21H18O12 FNTJVYCFNVUBOL-ZUGPOPFOSA-N O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O 954 0.917 962 989 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glucuronides 6.36
3,5-DIFLUORO-4-FORMYL-BENZOIC ACID MSI2B Regular 9.695 185.0061 [M-H]- 20 2.657 345433 0.881 3,5-Difluoro-4-formylbenzoic acid 3,5-difluoro-4-formyl-benzoic acid 45073629 PubChem C8H4F2O3 FRAXEZGWRAVEIK-UHFFFAOYSA-N C1=C(C=C(C(=C1F)C=O)F)C(=O)O 355 0.669 678 899 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Halobenzoic acids and derivatives 2.38
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]BUTANEDIOIC ACID MSI2B Regular 10.147 261.0724 [M-H]- 20 2.335 1789013 0.955 Glutamylaspartic acid (2S)-2-[(2S)-2-amino-4-carboxybutanamido]butanedioic acid HMDB0028815 HMDB C9H14N2O7 FYYSIASRLDJUNP-WHFBIAKZSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O 543 0.747 681 901 NIST17 MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 13.99
3-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-8-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]CHROMONE MSI2B Regular 2.451 311.0559 [M-H-C4H8O4]- 40 3.983 3382663 0.478 Pueraria glycoside 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone 5748205 PubChem C21H20O10 GARZMRVWLORUSR-VPRICQMDSA-N C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 558 0.652 669 713 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoid C-glycosides 5.56
2-HYDROXY-2-(PHENYLFORMAMIDO)ACETIC ACID MSI2B Regular 1.478 176.035 [M-H-H2O]- 20 0.364 3567387 0.988 Alpha-Hydroxyhippuric acid 2-hydroxy-2-(phenylformamido)acetic acid HMDB0002404 HMDB C9H9NO4 GCWCVCCEIQXUQU-UHFFFAOYSA-N OC(NC(=O)C1=CC=CC=C1)C(O)=O 575 0.945 981 989 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 6.87
4-HYDROXYBENZOIC ACID [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-2-(4-HYDROXYPHENOXY)-6-METHYLOL-TETRAHYDROPYRAN-3-YL]OXY-3,4-DIHYDROXY-TETRAHYDROFURAN-3-YL]METHYL ESTER MSI2B Regular 4.741 523.1459 [M-H]- 40 1.041 764307 0.941 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate 4-hydroxybenzoic acid [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl ester 45359609 PubChem C24H28O13 GDCHGVOUTCXBSI-JALRXJJFSA-N C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)O)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)O)O 903 0.777 972 987 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 6.5
2,7-ANHYDRO-BETA-D-ALTRO-HEPT-2-ULOPYRANOSE MSI2B Regular 10.843 383.1193 [2M-H]- 20 0.102 1101332 0.857 sedoheptulosan 2,7-anhydro-beta-D-altro-hept-2-ulopyranose CHEBI:32488 ChEBI C7H12O6 GKUQBELMWYQKKJ-BNWJMWRWSA-N OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O 610 0.901 999 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxepanes NA Oxepanes 5.36
L-PROLYL-L-ASPARTIC ACID MSI2B Regular 2.751 211.0722 [M-H-H2O]- 20 1.36 6075628 0.827 Pro-Asp L-prolyl-L-aspartic acid CHEBI:74756 ChEBI C9H14N2O5 GLEOIKLQBZNKJZ-WDSKDSINSA-N OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 261 0.787 796 827 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.09
2-AMINO-4-(3-CARBOXYPROPANOYLOXY)BUTYRIC ACID MSI2B Regular 1.976 200.0559 [M-H-H2O]- 20 1.699 1640811 0.952 Homoserine, O-succinyl- 2-amino-4-(3-carboxypropanoyloxy)butyric acid 954 PubChem C8H13NO6 GNISQJGXJIDKDJ-UHFFFAOYSA-N C(COC(=O)CCC(=O)O)C(C(=O)O)N 699 0.669 496 500 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 13.5
(2S)-1-ACETYLPYRROLIDINE-2-CARBOXYLIC ACID MSI2B Regular 4.755 156.0664 [M-H]- 20 0.481 14258055 0.974 N-Acetylproline (2S)-1-acetylpyrrolidine-2-carboxylic acid HMDB0094701 HMDB C7H11NO3 GNMSLDIYJOSUSW-LURJTMIESA-N [H][C@]1(CCCN1C(C)=O)C(O)=O 665 0.987 994 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 3.57
(2-{[(2R)-2-HYDROXY-3-[(8Z,11Z,14Z,17Z)-ICOSA-8,11,14,17-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.245 588.3302 [M+HCOO]- 20 0.672 10330094 0.999 LysoPC(20:4(8Z,11Z,14Z,17Z)) (2-{[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010396 HMDB C28H50NO7P GOMVPVRDBLLHQC-VEJNOCSESA-N CCC=C/CC=C/CC=C/CC=C/CCCCCCC(=O)OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 697 0.902 827 839 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.66
PHENETHYL(7H-PURIN-6-YL)AMINE MSI2B Regular 3.811 134.0473 [M-H-C8H8]- 40 1.808 1835082 0.968 N-(2-Phenylethyl)-9H-purin-6-amine phenethyl(7H-purin-6-yl)amine 756669 PubChem C13H13N5 GPGPFPKQCMKMDY-UHFFFAOYSA-N C1=CC=C(C=C1)CCNC2=NC=NC3=C2NC=N3 910 0.855 937 963 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 1.71
L-VALYL-L-THREONINE MSI2B Regular 10.272 217.1189 [M-H]- 20 1.043 7387521 0.956 Val-Thr L-valyl-L-threonine CHEBI:90330 ChEBI C9H18N2O4 GVRKWABULJAONN-VQVTYTSYSA-N C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)O)[C@@H](C)O 957 0.961 987 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.33
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY}-1,3,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID MSI2B Regular 1.798 179.0346 [M-H-C7H10O5]- 40 2.441 5568140 0.874 Cryptochlorogenic acid (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid HMDB0030653 HMDB C16H18O9 GYFFKZTYYAFCTR-JUHZACGLSA-N O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)C=CC1=CC(O)=C(O)C=C1)C(O)=O 723 0.715 804 874 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 7.22
(2R,3S,4S,5R)-2,3,4,5,6-PENTAHYDROXYHEXANAL MSI2B Regular 8.186 215.0324 [M+Cl]- 20 2.971 4462793 0.699 Galactose (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal DB11735 DrugBank C6H12O6 GZCGUPFRVQAUEE-KCDKBNATSA-N [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO 520 0.71 629 935 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 9.93
(1R,2S)-2-[(S)-AMINO(CARBOXY)METHYL]CYCLOPROPANECARBOXYLIC ACID MSI2B Regular 2.542 140.0349 [M-H-H2O]- 20 0.676 2137031 0.986 (1R,2S)-2-((S)-Amino(carboxy)methyl)cyclopropanecarboxylic acid (1R,2S)-2-[(S)-amino(carboxy)methyl]cyclopropanecarboxylic acid 5310957 PubChem C6H9NO4 GZOVEPYOCJWRFC-NUNKFHFFSA-N C1[C@@H]([C@@H]1C(=O)O)[C@@H](C(=O)O)N 428 0.846 710 742 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 12.71
4-HYDROXY-L-GLUTAMIC ACID MSI2B Regular 1.743 144.0303 [M-H-H2O]- 20 1.354 4325202 0.939 4-hydroxy-L-glutamic acid 4-hydroxy-L-glutamic acid CHEBI:32811 ChEBI C5H9NO5 HBDWQSHEVMSFGY-SCQFTWEKSA-N N[C@@H](CC(O)C(O)=O)C(O)=O 498 0.79 733 770 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 13.65
N-[(2R,3R,4S,5R)-3,5,6-TRIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE MSI2B Regular 11.342 428.141 [M+HCO2]- 20 2.084 1240741 0.988 Poly-N-acetyllactosamine N-[(2R,3R,4S,5R)-3,5,6-trihydroxy-1-oxo-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide HMDB0006583 HMDB C14H25NO11 HESSGHHCXGBPAJ-ZBELOFFLSA-N CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 725 0.675 840 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.59
CAR(DC5:0(3ME)) MSI2B Regular 2.194 145.0503 [M-H-C7H13NO2]- 20 1.002 2333538 0.894 3-Methylglutarylcarnitine 3-[(4-carboxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CAR(DC5:0(3Me)) HMDB0000552 HMDB C13H23NO6 HFCPFJNSBPQJDP-UHFFFAOYSA-N CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C 776 0.913 964 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 7.15
N-[(3R,4R,5S,6R)-2,5-DIHYDROXY-6-METHYLOL-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE MSI2B Regular 10.217 428.1409 [M+CHO2]- 20 1.091 3285745 0.989 Galbeta1,3GlcNAc N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-methylol-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide 440994 PubChem C14H25NO11 HMQPEDMEOBLSQB-RPHKZZMBSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O 966 0.769 981 982 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Acylaminosugars 12.32
CITRACONIC ACID MSI2B Regular 1.516 129.0191 [M-H]- 20 0.312 12585570 0.942 Citraconic acid (2Z)-2-methylbut-2-enedioic acid Citraconic acid HMDB0000634 HMDB C5H6O4 HNEGQIOMVPPMNR-IHWYPQMZSA-N CC(=CC(O)=O)C(O)=O 657 0.977 990 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 4.46
(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLIC ACID [2,6-DIHYDROXY-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CYCLOHEX-3-EN-1-YL] ESTER MSI2B Regular 1.785 179.035 [M-H-C12H18O8]- 40 2.562 14105256 0.972 [2,6-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (E)-3-(3,4-dihydroxyphenyl)acrylic acid [2,6-dihydroxy-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-cyclohex-3-en-1-yl] ester 45359710 PubChem C21H26O12 HRTKMOMTMZCGLF-QHHAFSJGSA-N C1=CC(C(C(C1O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O 899 0.833 931 977 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 6.83
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.04 524.3351 [M+HCO2]- 20 0.178 33533986 0.987 LysoPC(P-16:0) (2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010407 HMDB C24H50NO6P HTZINLFNXLXRBC-CQLBIITFSA-N CCCCCCCCCCCCCCC=C/OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 598 0.855 989 997 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl)-glycero-3-phosphocholines 3.86
PYRENE-1-CARBOXYLIC ACID MSI2B Regular 4.956 245.0597 [M-H]- 20 1.668 5162227 0.936 1-Pyrenecarboxylic acid pyrene-1-carboxylic acid 125395 PubChem C17H10O2 HYISVWRHTUCNCS-UHFFFAOYSA-N C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C(=O)O 287 0.677 701 997 NIST20 HighRes MSMS Organic compounds Benzenoids Pyrenes Pyrenes 1.53
2-[3-METHOXY-4-(SULFOOXY)PHENYL]ACETIC ACID MSI2B Regular 1.074 261.0071 [M-H]- 20 0.444 2815730 0.953 Homovanillic acid sulfate 2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid HMDB0011719 HMDB C9H10O7S IACOAKYXFIWAQN-UHFFFAOYSA-N COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O 281 0.784 849 865 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 6.75
GALACTURONIC ACID MSI2B Regular 2.028 101.0244 [M-H-C2H4O4]- 20 1.693 2357343 0.586 Galacturonic acid (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid Galacturonic acid HMDB0002545 HMDB C6H10O7 IAJILQKETJEXLJ-RSJOWCBRSA-N O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O 694 0.855 976 996 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glucuronic acid derivatives 10.23
(6E,8E)-3-HYDROXY-10-KETO-4,9-DIMETHYL-10-(2,3,4,5,6-PENTAHYDROXYHEXOXY)DECA-6,8-DIENOIC ACID MSI2B Regular 2.39 241.1076 [M-H-C6H12O5]- 20 2.627 1025806 0.739 (6E,8E)-3-Hydroxy-4,9-dimethyl-10-oxo-10-(2,3,4,5,6-pentahydroxyhexoxy)deca-6,8-dienoic acid (6E,8E)-3-hydroxy-10-keto-4,9-dimethyl-10-(2,3,4,5,6-pentahydroxyhexoxy)deca-6,8-dienoic acid 129008967 PubChem C18H30O10 IAQWGYFBKITHHC-HFBSYCRKSA-N CC(C/C=C/C=C(C)/C(=O)OCC(C(C(C(CO)O)O)O)O)C(CC(=O)O)O 468 0.725 750 900 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 7.51
2,4,6-TRIHYDROXYBENZOIC ACID MSI2B Regular 1.284 169.0143 [M-H]- 40 1.205 1555760 0.97 2,4,6-Trihydroxybenzoic acid 2,4,6-trihydroxybenzoic acid HMDB0029649 HMDB C7H6O5 IBHWREHFNDMRPR-UHFFFAOYSA-N OC(=O)C1=C(O)C=C(O)C=C1O 641 0.822 945 946 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 3.65
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID MSI2B Regular 1.047 309.2067 [M-H-H2O]- 20 3.062 14941077 0.939 (12Z,15Z)-7,9,10-tris(oxidanyl)octadeca-12,15-dienoic acid (12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid 129008999 PubChem C18H32O5 IBLXFNHKLIKPIE-UBCGXMOYSA-N CC/C=CC/C=CCC(C(CC(CCCCCC(=O)O)O)O)O 739 0.839 822 865 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 2.33
MONOMETHYL GLUTARIC ACID MSI2B Regular 2.589 113.0244 [M-H-CH4O]- 20 0.25 4304104 0.554 Monomethyl glutaric acid 5-methoxy-5-oxopentanoic acid Monomethyl glutaric acid HMDB0000858 HMDB C6H10O4 IBMRTYCHDPMBFN-UHFFFAOYSA-N COC(=O)CCCC(O)=O 610 0.826 999 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 3.76
MGDG 16:3_18:3 MSI2B Regular 1.257 791.4959 [M+HCOO]- 20 1.198 8757164 1 MGDG 16:3_18:3 MDLB:0317230 MS-DIAL LipidBlast C43H70O10 ICYUEMSNVJJVHR-AAXIOSLLNA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCC=C/CC=C/CC=C/CC 832 0.791 945 971 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosyldiradylglycerols 2.62
N,N'-DIHYDROXYOCTANEDIAMIDE MSI2B Regular 1.518 111.0813 [M-H-CH4O3N2]- 20 1.782 230061 0.965 N,N'-dihydroxyoctanediamide CHEBI:125584 ChEBI C8H16N2O4 IDQPVOFTURLJPT-UHFFFAOYSA-N C(CCCC(=O)NO)CCC(=O)NO 737 0.867 942 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Hydroxamic acids 4.67
(Z)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACID MSI2B Regular 7.751 325.0921 [M-H]- 20 1.297 1618666 0.912 (Z)-3-Phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid (Z)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-acrylic acid 53385591 PubChem C15H18O8 IFJZNZBKGRGNSP-HOCDIANWSA-N C1=CC=C(C=C1)/C=C(/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 934 0.898 984 985 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 5.03
PARACETAMOL SULFATE MSI2B Regular 1.262 230.0127 [M-H]- 40 0.889 14086088 0.971 Paracetamol sulfate (4-acetamidophenyl)oxidanesulfonic acid Paracetamol sulfate HMDB0059911 HMDB C8H9NO5S IGTYILLPRJOVFY-UHFFFAOYSA-N CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1 662 0.7 838 841 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 5.15
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.241 568.3616 [M+HCO2]- 20 0.571 392770714 0.979 LysoPC(18:0) (2-{[(2R)-2-hydroxy-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010384 HMDB C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 669 0.848 975 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.94
DINOTERB MSI2B Regular 0.886 239.0673 [M-H]- 80 2.311 1938216 0.944 Dinoterb CHEBI:81883 ChEBI C10H12N2O5 IIPZYDQGBIWLBU-UHFFFAOYSA-N CC(C)(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O 641 0.686 775 797 MONA Organic compounds Benzenoids Phenols Nitrophenols Dinitrophenols 2.1
4-KETO-1H-QUINOLINE-3-CARBOXYLIC ACID MSI2B Regular 6.23 377.0778 [2M-H]- 20 0.658 3104563 0.909 4-Oxo-1,4-dihydroquinoline-3-carboxylic acid 4-keto-1H-quinoline-3-carboxylic acid 220875 PubChem C10H7NO3 ILNJBIQQAIIMEY-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)C(=CN2)C(=O)O 797 0.729 981 982 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.55
L-SERYL-L-VALINE MSI2B Regular 10.499 203.1035 [M-H]- 20 1.277 5842267 0.93 Ser-Val L-seryl-L-valine CHEBI:74823 ChEBI C8H16N2O4 ILVGMCVCQBJPSH-WDSKDSINSA-N CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O 940 0.909 978 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.09
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID MSI2B Regular 4.058 207.0774 [M-H]- 20 0.487 3695143 0.92 D-[(Amino)Carbonyl]Phenylalanine (2S)-2-(carbamoylamino)-3-phenylpropanoic acid DB04058 DrugBank C10H12N2O3 IPWQOZCSQLTKOI-QMMMGPOBSA-N [H][C@@](CC1=CC=CC=C1)(NC(N)=O)C(O)=O 754 0.793 947 955 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 6.48
3-(3-HYDROXYBENZOYL)OXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 1.575 137.0241 [M-H-C10H15O2N]- 20 0.521 4028594 0.979 m-Hydroxycocaine 3-(3-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester 53462156 PubChem C17H21NO5 IQXBUEUAOWARGT-UHFFFAOYSA-N CN1C2CCC1C(C(C2)OC(=O)C3=CC(=CC=C3)O)C(=O)OC 595 0.99 986 999 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives m-Hydroxybenzoic acid esters 2.74
CHLOROTHIAZIDE MSI2B Regular 1.31 293.9415 [M-H]- 80 1.542 12770232 0.97 Chlorothiazide 6-chloro-1,1-dioxo-4H-1λ�,2,4-benzothiadiazine-7-sulfonamide Chlorothiazide HMDB0015018 HMDB C7H6ClN3O4S2 JBMKAUGHUNFTOL-UHFFFAOYSA-N NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1 767 0.778 936 941 MONA Organic compounds Organoheterocyclic compounds Thiadiazines Benzothiadiazines 1,2,4-benzothiadiazine-1,1-dioxides 5.12
(2R)-2-ACETAMIDOHEXANOIC ACID MSI2B Regular 9.019 172.0977 [M-H]- 20 0.78 1374046 0.976 AC-D-NLE-OH (2R)-2-acetamidohexanoic acid 6995106 PubChem C8H15NO3 JDMCEGLQFSOMQH-SSDOTTSWSA-N CCCC[C@H](C(=O)O)NC(=O)C 762 0.964 979 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 4.72
8-HYDROXY-5-QUINOLINECARBOXYLIC ACID MSI2B Regular 6.247 188.035 [M-H]- 20 0.153 40496825 0.971 8-hydroxy-5-quinolinecarboxylic acid CHEBI:93239 ChEBI C10H7NO3 JGRPKOGHYBAVMW-UHFFFAOYSA-N C1=CC2=C(C=CC(=C2N=C1)O)C(=O)O 673 0.963 993 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.99
3-SUCCINOYLPYRIDINE MSI2B Regular 1.385 178.0511 [M-H]- 20 1.378 74700 0.868 3-Succinoylpyridine 4-oxo-4-(pyridin-3-yl)butanoic acid 3-Succinoylpyridine HMDB0000992 HMDB C9H9NO3 JGSUNMCABQUBOY-UHFFFAOYSA-N OC(=O)CCC(=O)C1=CC=CN=C1 296 0.698 576 999 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Gamma-keto acids and derivatives 4.15
(Z)-9,10,11-TRIHYDROXYOCTADEC-12-ENOIC ACID MSI2B Regular 1.266 329.2331 [M-H]- 40 3.141 760950 0.981 9,10,11-trihydroxy-(12z)-12-octadecenoic acid (Z)-9,10,11-trihydroxyoctadec-12-enoic acid 75536014 PubChem C18H34O5 JHGVFGJXFVIYSM-XFXZXTDPSA-N CCCCC/C=CC(C(C(CCCCCCCC(=O)O)O)O)O 772 0.709 797 958 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 2.51
L-PHENYLALANYL-L-TRYPTOPHAN MSI2B Regular 5.434 350.1508 [M-H]- 40 2.39 202531 0.966 Phe-Trp L-phenylalanyl-L-tryptophan CHEBI:74751 ChEBI C20H21N3O3 JMCOUWKXLXDERB-WMZOPIPTSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 668 0.679 826 926 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 6.85
THREONIC ACID MSI2B Regular 9.653 135.0297 [M-H]- 20 1.437 813749 0.806 L-threonic Acid (2R,3S)-2,3,4-trihydroxybutanoic acid Threonic acid HMDB0062620 HMDB C4H8O5 JPIJQSOTBSSVTP-STHAYSLISA-N OC[C@H](O)[C@@H](O)C(O)=O 882 0.722 958 968 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 7.99
2-AMINOHEPTANEDIOIC ACID MSI2B Regular 2.916 174.0769 [M-H]- 20 1.936 1712748 0.748 2-Aminoheptanedioic acid 2-aminoheptanedioic acid HMDB0034252 HMDB C7H13NO4 JUQLUIFNNFIIKC-UHFFFAOYSA-N NC(CCCCC(O)=O)C(O)=O 223 0.671 572 900 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 11.62
4-(2-HYDROXYETHYL)BENZENE-1,2-DIOL MSI2B Regular 1.313 153.0555 [M-H]- 20 0.814 4626611 0.985 Hydroxytyrosol 4-(2-hydroxyethyl)benzene-1,2-diol HMDB0005784 HMDB C8H10O3 JUUBCHWRXWPFFH-UHFFFAOYSA-N OCCC1=CC=C(O)C(O)=C1 562 0.803 930 999 NIST17 MSMS Organic compounds Benzenoids Phenols Tyrosols and derivatives Tyrosols 2.73
(6E,8E)-3-HYDROXY-10-KETO-4,9-DIMETHYL-10-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-DECA-6,8-DIENOIC ACID MSI2B Regular 2.642 241.1076 [M-H-C6H10O5]- 20 0.794 8297099 0.933 (6E,8E)-3-Hydroxy-4,9-dimethyl-10-oxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydeca-6,8-dienoic acid (6E,8E)-3-hydroxy-10-keto-4,9-dimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-deca-6,8-dienoic acid 16095194 PubChem C18H28O10 JWAGJGCOOSEMAU-CGSVZCSKSA-N CC(C/C=C/C=C(C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(CC(=O)O)O 489 0.672 923 982 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 5.22
L-PHENYLALANYL-L-GLUTAMIC ACID MSI2B Regular 11.521 293.1135 [M-H]- 20 1.724 7011874 0.942 Phe-Glu L-phenylalanyl-L-glutamic acid CHEBI:74712 ChEBI C14H18N2O5 JXWLMUIXUXLIJR-QWRGUYRKSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O 714 0.718 796 807 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.09
2-[CARBOXYMETHYL(2-HYDROXYETHYL)AMINO]ACETIC ACID MSI2B Regular 9.87 132.0664 [M-H-CO2]- 20 2.063 112281 0.886 N-(2-Hydroxyethyl)iminodiacetic acid 2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid 7152 PubChem C6H11NO5 JYXGIOKAKDAARW-UHFFFAOYSA-N C(CO)N(CC(=O)O)CC(=O)O 496 0.737 700 754 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 12.79
(4S)-4-AMINO-4-{[(1S)-1-CARBOXYETHYL]CARBAMOYL}BUTANOIC ACID MSI2B Regular 12.745 217.0835 [M-H]- 20 2.535 191412 0.884 Glutamylalanine (4S)-4-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid HMDB0003764 HMDB C8H14N2O5 JZDHUJAFXGNDSB-WHFBIAKZSA-N C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 729 0.665 796 900 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.78
THR TRP MSI2B Regular 8.889 304.1296 [M-H]- 20 1.632 1425276 0.97 Thr Trp METLIN:23729 METLIN C15H19N3O4 KAFKKRJQHOECGW-UHFFFAOYSA-N C(N)(C(=O)NC(CC1=CN[C]2[C]1[CH][CH][CH][CH]2)C(=O)O)C(O)C 841 0.89 937 956 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.29
L-METHIONYL-L-THREONINE MSI2B Regular 9.73 249.0913 [M-H]- 20 1.294 956198 0.785 Met-Thr L-methionyl-L-threonine CHEBI:73614 ChEBI C9H18N2O4S KAKJTZWHIUWTTD-VQVTYTSYSA-N CSCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O 706 0.838 899 921 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.21
(Z)-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYOCT-5-ENOIC ACID MSI2B Regular 9.027 89.0242 [M-H-C11H18O5]- 20 1.151 150403 0.972 (Z)-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enoic acid (Z)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyoct-5-enoic acid 129008953 PubChem C14H24O8 KASAEGRSKHTUII-SSVHFDHESA-N CC/C=CCC(CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 610 0.766 999 999 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 4.54
N-ACETYLHISTIDINE MSI2B Regular 10.452 196.0723 [M-H]- 20 1.716 1905963 0.96 (2S)-2-acetamido-3-(1H-imidazol-3-ium-5-yl)propionate N-acetylhistidine 51669405 PubChem C8H11N3O3 KBOJOGQFRVVWBH-ZETCQYMHSA-N CC(=O)N[C@@H](CC1=C[NH+]=CN1)C(=O)[O-] 951 0.948 972 990 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.66
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 7.415 475.09 [M-H]- 20 2.121 3130447 0.949 Temazepam glucuronide (2S,3S,4S,5R,6S)-6-[(7-chloro-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 76973794 PubChem C22H21ClN2O8 KFYGTOURBGCWNQ-RYQNVSPKSA-N CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4 974 0.885 981 984 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 4.27
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE MSI2B Regular 1.123 480.0636 [M+CHO2]- 20 0.686 53753783 0.98 Rivaroxaban 5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide DB06228 DrugBank C19H18ClN3O5S KGFYHTZWPPHNLQ-AWEZNQCLSA-N ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O 870 0.773 958 963 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 2.26
(2E,4E)-5-(3,8-DIHYDROXY-7-KETO-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCTAN-8-YL)-3-METHYL-PENTA-2,4-DIENOIC ACID MSI2B Regular 1.313 295.1179 [M-H]- 20 2.231 4450831 0.888 (2E,4E)-5-(3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (2E,4E)-5-(3,8-dihydroxy-7-keto-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methyl-penta-2,4-dienoic acid 129008948 PubChem C15H20O6 KHSCFCBRFOZSQO-HSKKLARCSA-N C/C(=CC(=O)O)/C=C/C1(C2(CC(CC1(OC2=O)C)O)C)O 919 0.827 950 961 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 2.61
TOPIRAMATE MSI2B Regular 1.484 338.0913 [M-H]- 40 0.442 2654014 1 Topiramate [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,�]dodecan-6-yl]methyl sulfamate Topiramate HMDB0005034 HMDB C12H21NO8S KJADKKWYZYXHBB-XBWDGYHZSA-N [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2 730 0.78 972 996 MONA Organic compounds Organoheterocyclic compounds Dioxolopyrans NA Dioxolopyrans 5.05
MEVALONIC ACID MSI2B Regular 2.367 147.066 [M-H]- 20 2.036 45375390 0.976 (R)-mevalonate 3,5-dihydroxy-3-methylpentanoic acid Mevalonic acid HMDB0059629 HMDB C6H12O4 KJTLQQUUPVSXIM-ZCFIWIBFSA-N C[C@@](O)(CCO)CC(O)=O 460 0.753 627 905 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 5.8
TEREPHTHALIC ACID MSI2B Regular 1.608 165.0193 [M-H]- 20 0.283 7010861 0.957 Terephthalic acid benzene-1,4-dicarboxylic acid Terephthalic acid HMDB0002428 HMDB C8H6O4 KKEYFWRCBNTPAC-UHFFFAOYSA-N OC(=O)C1=CC=C(C=C1)C(O)=O 599 0.935 990 998 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives P-phthalic acid and derivatives 2.89
2-FUROYLGLYCINE MSI2B Regular 3.298 168.03 [M-H]- 20 1.38 2595327 0.959 2-Furoylglycine 2-[(furan-2-yl)formamido]acetic acid 2-Furoylglycine HMDB0000439 HMDB C7H7NO4 KSPQDMRTZZYQLM-UHFFFAOYSA-N OC(=O)CNC(=O)C1=CC=CO1 756 0.969 953 975 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 7.84
2-(ISOBUTYLAMINO)-2-KETO-ACETIC ACID MSI2B Regular 2.729 144.0664 [M-H]- 20 0.669 10823515 0.982 (Isobutylamino)(oxo)acetic acid 2-(isobutylamino)-2-keto-acetic acid 7183006 PubChem C6H11NO3 KTICXCJIBMTSRP-UHFFFAOYSA-N CC(C)CNC(=O)C(=O)O 705 0.995 973 977 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.5
L-ASPARAGINYL-L-VALINE MSI2B Regular 10.542 230.1143 [M-H]- 20 2.262 2778017 0.872 Asn-Val L-asparaginyl-L-valine CHEBI:73825 ChEBI C9H17N3O4 KWBQPGIYEZKDEG-FSPLSTOPSA-N CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O 839 0.836 911 958 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.87
1,3,4,5-TETRAHYDROTHIOPYRAN[4,3-B]INDOLE-8-CARBOXYLIC ACID MSI2B Regular 5.135 186.0555 [M-H-CH2S]- 20 0.119 3392105 0.963 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid 1,3,4,5-tetrahydrothiopyran[4,3-b]indole-8-carboxylic acid 755947 PubChem C12H11NO2S KWLCAPKPQWXVPQ-UHFFFAOYSA-N C1CSCC2=C1NC3=C2C=C(C=C3)C(=O)O 602 0.868 989 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids 1.91
2-KETO-5-METHYL-OXAZOLIDINE-4-CARBOXYLIC ACID MSI2B Regular 6.69 144.0302 [M-H]- 20 1.012 1897998 0.858 5-Methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid 2-keto-5-methyl-oxazolidine-4-carboxylic acid 285712 PubChem C5H7NO4 KYNKAUUXUQOZSQ-UHFFFAOYSA-N CC1C(NC(=O)O1)C(=O)O 791 0.857 943 981 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.18
3-(4-HYDROXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE MSI2B Regular 1.273 253.0505 [M-H-C6H10O5]- 80 2.623 22615873 0.952 Daidzin 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one HMDB0033991 HMDB C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 942 0.91 964 971 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 3.18
GLY-PRO MSI2B Regular 12.003 171.0773 [M-H]- 20 1.688 690192 0.748 Gly-Pro glycyl-L-proline Gly-Pro CHEBI:70744 ChEBI C7H12N2O3 KZNQNBZMBZJQJO-YFKPBYRVSA-N NCC(=O)N1CCC[C@H]1C(O)=O 439 0.803 902 969 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.73
(2S,4S,5R,6R)-5-ACETAMIDO-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5-ACETAMIDO-1,2-DIHYDROXY-6-OXO-4-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-3-YL]OXY}-3,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-4-YL]OXY}-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID MSI2B Regular 11.747 290.0872 [M-H-C20H35NO15]- 20 2.47 1369223 0.997 Sialyl-Lewis X (2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid HMDB0006565 HMDB C31H52N2O23 LAQPKDLYOBZWBT-NYLDSJSYSA-N [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO 871 0.682 920 940 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acylneuraminic acids 13.72
5-KETO-1-[3-(TRIFLUOROMETHYL)PHENYL]PYRROLIDINE-3-CARBOXYLIC ACID MSI2B Regular 3.408 99.0085 [M-H-C8H6F3N]- 20 0.809 5815804 0.982 5-Oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid 5-keto-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid 2775915 PubChem C12H10F3NO3 LCRHVZDPBWDWSX-UHFFFAOYSA-N C1C(CN(C1=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)O 557 0.748 930 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 1.66
2-AMINOBENZENE-1,4-DISULFONIC ACID MSI2B Regular 4.701 172.0075 [M-H-SO3]- 40 0.085 425430 0.956 2-Aminobenzene-1,4-disulfonic acid 2-aminobenzene-1,4-disulfonic acid 60988 PubChem C6H7NO6S2 LDCCBULMAFILCT-UHFFFAOYSA-N C1=CC(=C(C=C1S(=O)(=O)O)N)S(=O)(=O)O 486 0.677 973 981 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 7.39
(2S)-3-(4-HYDROXYPHENYL)-2-[[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]PROPIONIC ACID MSI2B Regular 3.892 326.1028 [M-H]- 20 2.556 2235669 0.984 (2S)-3-(4-Hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)acryloyl]amino]propionic acid 15825666 PubChem C18H17NO5 LEEDEKWKJVUWGA-YKXBDCQTSA-N C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)/C=C/C2=CC=C(C=C2)O)O 970 0.84 978 986 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.03
1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 5.387 538.3145 [M+HCOO]- 20 0.557 46356192 0.985 PC(16:1(9E)/0:0) 1-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine LMGP01050021 LipidMaps C24H48NO7P LFUDDCMNKWEORN-BREAQWACSA-N [C@](COC(=O)CCCCCCC/C=C/CCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 680 0.815 800 807 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.88
5-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE MSI2B Regular 1.185 299.0559 [M-H-C12H20O9]- 40 3.493 592316 0.405 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside CHEBI:75523 ChEBI C28H32O15 LGOQXEQWOCSLEC-CYZBKYQRSA-N COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2o1 363 0.728 663 783 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.75
3-[4-METHOXY-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]PROPIONIC ACID MSI2B Regular 1.248 195.0663 [M-H-C6H10O5]- 40 0.724 5873618 0.954 3-(2-Glucosyloxy-4-methoxyphenyl)propanoic acid 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]propionic acid 11100427 PubChem C16H22O9 LIVNOUBJFOXZOR-YMILTQATSA-N COC1=CC(=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 824 0.764 965 971 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.65
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID MSI2B Regular 9.237 539.128 [2M-H]- 20 0.659 125139904 0.979 3-(Cystein-S-yl)acetaminophen (2R)-2-amino-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoic acid HMDB0240217 HMDB C11H14N2O4S LLHICPSCVFRWDT-QMMMGPOBSA-N CC(=O)NC1=CC=C(O)C(SC[C@H](N)C(O)=O)=C1 750 0.785 997 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-cysteine-S-conjugates 10.42
[(2~{R})-3-CETYLOXY-2-ETHOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 5.328 554.3819 [M+CHO2]- 20 0.233 23218536 0.975 1-hexadecyl-2-ethyl-sn-glycero-3-phosphocholine [(2~{R})-3-cetyloxy-2-ethoxy-propyl] 2-(trimethylammonio)ethyl phosphate 24779410 PubChem C26H56NO6P LPHUUVMLQFHHQG-AREMUKBSSA-N CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC 600 0.771 986 999 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Dialkylglycerol-3-phosphocholines 3.64
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-2-HYDROXYPROPYL PHOSPHONO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.207 612.3307 [M+HCOO]- 20 0.961 2121850 0.945 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium HMDB0010404 HMDB C30H50NO7P LSOWKZULVQWMLY-APPDJCNMSA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C 679 0.841 810 835 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.67
[3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 5.315 564.3302 [M+CHO2]- 20 0.588 143163811 0.982 [3-Hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate [3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 24871190 PubChem C26H50NO7P LSUXCWJOIAWGOU-UTJQPWESSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C 827 0.836 917 925 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Lysophosphatidylcholines 3.79
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXYOXAN-3-YL]OXY-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL MSI2B Regular 14.587 711.2207 [M+HCO2]- 20 2.803 1135160 0.99 maltotetraose (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 11115032 PubChem C24H42O21 LUEWUZLMQUOBSB-CHYJJPLWSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O 826 0.776 860 949 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.85
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE MSI2B Regular 3.451 314.0967 [M-H]- 20 1.279 12269902 0.894 4-Hydroxy Omeprazole Sulfide 2-[[(6-methoxy-1H-benzimidazol-2-yl)thio]methyl]-3,5-dimethyl-4-pyridone 54055259 PubChem C16H17N3O2S LVUFHVGKGMRSQW-UHFFFAOYSA-N CC1=CNC(=C(C1=O)C)CSC2=NC3=C(N2)C=C(C=C3)OC 464 0.725 797 834 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 1.48
2-(2,5-DIKETOTETRAHYDROFURAN-3-YL)ACETIC ACID MSI2B Regular 9.068 175.0245 [M+OH]- 20 1.327 110730684 0.963 Tricarballylic anhydride 2-(2,5-diketotetrahydrofuran-3-yl)acetic acid 239163 PubChem C6H6O5 LYANEXCVXFZQFF-UHFFFAOYSA-N C1C(C(=O)OC1=O)CC(=O)O 987 0.95 994 997 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 4.82
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [3,4-DIHYDROXY-5-METHYLOL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROFURAN-2-YL]METHYL ESTER MSI2B Regular 6.134 563.162 [M+CHO2]- 20 0.727 5506252 0.97 [3,4-Dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [3,4-dihydroxy-5-methylol-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl]methyl ester 71694420 PubChem C22H30O14 MAGIRPOVDNGESP-HWKANZROSA-N COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O 749 0.721 934 951 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 7.64
(1R,2R)-3-[(S)-AMINO(CARBOXY)METHYL]CYCLOPROPANE-1,2-DICARBOXYLIC ACID MSI2B Regular 1.218 184.0248 [M-H-H2O]- 20 0.897 3181120 0.934 Dcg-IV (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid 5310979 PubChem C7H9NO6 MATPZHBYOVDBLI-JJYYJPOSSA-N [C@@H]1([C@@H](C1[C@@H](C(=O)O)N)C(=O)O)C(=O)O 411 0.718 780 810 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 13.33
3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-DIHYDROXY-6-METHYL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMONE MSI2B Regular 9.116 755.2045 [M-H]- 40 2.791 1157343 1 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-Dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone 56776247 PubChem C33H40O20 MFIXKYXSBNIMPX-PMLYRHIJSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2C([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 627 0.745 813 906 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 10.39
L-LEUCYL-L-ASPARAGINE MSI2B Regular 11 244.1298 [M-H]- 20 1.65 2669493 0.99 Leu-Asn L-leucyl-L-asparagine CHEBI:73529 ChEBI C10H19N3O4 MLTRLIITQPXHBJ-BQBZGAKWSA-N CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O 979 0.981 987 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.5
L-ASPARAGINYL-L-ISOLEUCINE MSI2B Regular 9.453 244.1297 [M-H]- 20 2.228 21949818 0.862 Asn-Ile L-asparaginyl-L-isoleucine CHEBI:141421 ChEBI C10H19N3O4 MQLZLIYPFDIDMZ-HAFWLYHUSA-N C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)[C@H](CC)C 900 0.912 930 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.96
2-AMINO-3-HYDROXYPROPANOIC ACID MSI2B Regular 11.958 104.035 [M-H]- 20 0.613 776881 0.993 Protein serine (2S)-2-amino-3-hydroxypropanoic acid 2-Amino-3-hydroxypropanoic acid HMDB0062263 HMDB C3H7NO3 MTCFGRXMJLQNBG-UHFFFAOYSA-N NC(CO)C(O)=O 575 0.974 947 972 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Serine and derivatives 9.72
3,4-DIHYDROXYPHENYLGLYCOL MSI2B Regular 2.263 169.0507 [M-H]- 20 0.987 7345976 0.827 3,4-Dihydroxyphenylglycol 4-(1,2-dihydroxyethyl)benzene-1,2-diol 3,4-Dihydroxyphenylglycol HMDB0000318 HMDB C8H10O4 MTVWFVDWRVYDOR-UHFFFAOYSA-N OCC(O)C1=CC(O)=C(O)C=C1 863 0.781 976 988 MONA Organic compounds Benzenoids Phenols Benzenediols Catechols 4.64
1-HEXADECANOYL-2-(9Z,12Z-OCTADECADIENOYL)-3-O-BETA-D-GALACTOSYL-SN-GLYCEROL MSI2B Regular 1.234 799.5589 [M+HCOO]- 20 1.557 4143376 0.967 MGDG(16:0/18:2(9Z,12Z)) 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol LMGL05010026 LipidMaps C43H78O10 MZJVEEJEYSKNPH-RDZLAMCQSA-N O(C[C@@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CC/C=CCCCCC)[H])[C@H]1C(C([C@H](C(O1)CO)O)O)O 803 0.776 920 984 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosyldiacylglycerols 2.74
MGDG 16:0_18:3 MSI2B Regular 1.243 797.5429 [M+HCOO]- 20 1.542 1280898 1 MGDG 16:0_18:3 MDLB:0317140 MS-DIAL LipidBlast C43H76O10 NAUNPPRXNUXMCK-SVNQLWEDNA-N CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 676 0.785 910 974 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosyldiradylglycerols 2.63
PHOSPHORIC ACID MSI2B Regular 14.065 96.9694 [M-H]- 20 1.296 116194 0.662 Hydrogen phosphate phosphoric acid Phosphoric acid HMDB0000973 HMDB H3O4P NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O 549 0.734 921 999 MONA Inorganic compounds Homogeneous non-metal compounds Non-metal oxoanionic compounds Non-metal phosphates Non-metal phosphates NA
2-[(CARBOXYMETHYL)AMINO]ACETIC ACID MSI2B Regular 3.507 114.0198 [M-H-H2O]- 20 1.82 612812 0.938 Iminodiacetic acid 2-[(carboxymethyl)amino]acetic acid HMDB0011753 HMDB C4H7NO4 NBZBKCUXIYYUSX-UHFFFAOYSA-N OC(=O)CNCC(O)=O 398 0.68 551 597 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 12.77
8-[(2R,3R,4R,5S,6R)-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,4-BIS(OXIDANYL)OXAN-2-YL]-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE MSI2B Regular 8.204 629.1282 [M+Cl]- 20 0.534 1667661 0.96 8-[4-O-(beta-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-5,7,4'-trihydroxyflavone 8-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one 99647910 PubChem C27H30O15 NDSUKTASTPEKBX-VIYPPODNSA-N C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 697 0.665 979 997 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 9.42
5-[[(2R,3S,4S,5R,6S)-3,4-DIHYDROXY-6-[5-HYDROXY-2-(4-HYDROXYPHENYL)-4-KETO-CHROMAN-7-YL]OXY-5-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]-3-HYDROXY-5-KETO-3-METHYL-VALERIC ACID MSI2B Regular 5.28 579.1723 [M-H-C6H8O4]- 40 2.349 1354152 0.952 MCULE-4773878278 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chroman-7-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-5-keto-3-methyl-valeric acid 45279709 PubChem C33H40O18 NEFQWEGQYZRALY-QMYZBKRTSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O 782 0.761 896 944 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 8.46
L-SERYL-L-LEUCINE MSI2B Regular 9.319 217.1189 [M-H]- 20 1.227 9743473 0.964 Ser-Leu L-seryl-L-leucine CHEBI:74815 ChEBI C9H18N2O4 NFDYGNFETJVMSE-BQBZGAKWSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O 977 0.971 991 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.87
7-{[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]OXAN-2-YL]OXY}-5-HYDROXY-2-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE MSI2B Regular 4.207 639.1933 [M+FA-H]- 20 0.831 19365893 0.993 Poncirin 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one HMDB0037487 HMDB C28H34O14 NLAWPKPYBMEWIR-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 413 0.715 857 862 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.23
CYSTEINE-S-SULFATE MSI2B Regular 10.445 199.9689 [M-H]- 20 2.341 240095 0.806 Cysteine-S-sulfate (2R)-2-amino-3-(sulfosulfanyl)propanoic acid Cysteine-S-sulfate HMDB0000731 HMDB C3H7NO5S2 NOKPBJYHPHHWAN-REOHCLBHSA-N N[C@@H](CSS(O)(=O)=O)C(O)=O 712 0.822 856 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues S-sulfo-L-cysteines 13.25
L-TRYPTOPHYL-L-TRYPTOPHAN MSI2B Regular 6.379 389.1617 [M-H]- 40 2.436 382263 0.888 Trp-Trp L-tryptophyl-L-tryptophan CHEBI:74876 ChEBI C22H22N4O3 NQIHMZLGCZNZBN-PXNSSMCTSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 710 0.749 865 948 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 7.86
CER 19:0;2O/17:0;(3OH) MSI2B Regular 0.98 628.5527 [M+HCOO]- 20 0.89 77177039 0.93 Cer 19:0;2O/17:0;(3OH) MDLB:0084656 MS-DIAL LipidBlast C36H73NO4 NQUPGZHTGZJYRB-UHFFFAOYNA-N CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCC 502 0.686 869 881 LipidBlast-Neg Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 2.48
2-KETO-6-METHYL-1H-PYRIDINE-4-CARBOXYLIC ACID MSI2B Regular 4.607 108.0455 [M-H-CO2]- 20 1.563 110032 0.958 2-Hydroxy-6-methylisonicotinic acid 2-keto-6-methyl-1H-pyridine-4-carboxylic acid 276660 PubChem C7H7NO3 NQXYVTIQDNOHFM-UHFFFAOYSA-N CC1=CC(=CC(=O)N1)C(=O)O 559 0.673 931 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 3.34
PHEOPHORBIDE A MSI2B Regular 1.043 591.2609 [M-H]- 20 0.87 15947830 0.853 pheophorbide a (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid Pheophorbide a CHEBI:38257 ChEBI C35H36N4O5 NSFSLUUZQIAOOX-QEWKCGBTSA-N CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C 632 0.683 894 911 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Chlorins 2.6
APIIN MSI2B Regular 5.574 563.141 [M-H]- 40 3.119 21559840 0.973 apiin 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromone Apiin 5280746 PubChem C26H28O14 NTDLXWMIWOECHG-YRCFQSNFSA-N C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O 922 0.825 950 955 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.84
ALLANTOIC ACID MSI2B Regular 5.172 157.0366 [M-H-H2O]- 20 1.119 12171752 0.964 Allantoic acid 2,2-bis(carbamoylamino)acetic acid Allantoic acid HMDB0001209 HMDB C4H8N4O4 NUCLJNSWZCHRKL-UHFFFAOYSA-N NC(=O)NC(NC(N)=O)C(O)=O 681 0.822 867 893 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-carbamoyl-alpha amino acids 11.4
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 2.568 131.035 [M-H-C7H13O2N]- 20 0.917 8625948 0.925 Glutarylcarnitine (3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0013130 HMDB C12H21NO6 NXJAXUYOQLTISD-SECBINFHSA-N C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O 718 0.953 987 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 7.34
(E)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACID MSI2B Regular 4.823 471.1298 [M-H]- 40 1.463 2741741 0.802 (E)-3-Phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid (E)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)acryloyl]oxymethyl]tetrahydropyran-2-yl]oxy-acrylic acid 95790461 PubChem C24H24O10 OFPMGMVAOWDSRN-AAJBOKNFSA-N C1=CC=C(C=C1)/C=C(C(=O)O)/O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O 740 0.78 886 933 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 3.63
(2S)-2-[[2-(GLYCYLAMINO)ACETYL]AMINO]-3-METHYL-BUTYRIC ACID MSI2B Regular 11.215 230.1141 [M-H]- 20 2.472 964645 0.794 (S)-2-(2-(2-Aminoacetamido)acetamido)-3-methylbutanoic acid (2S)-2-[[2-(glycylamino)acetyl]amino]-3-methyl-butyric acid 193555 PubChem C9H17N3O4 OLPPXYMMIARYAL-QMMMGPOBSA-N CC(C)[C@@H](C(=O)O)NC(=O)CNC(=O)CN 785 0.84 858 985 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 12.97
L-ASPARAGINYL-L-PHENYLALANINE MSI2B Regular 9.448 278.114 [M-H]- 20 2.274 1485217 0.992 Asn-Phe L-asparaginyl-L-phenylalanine CHEBI:141424 ChEBI C13H17N3O4 OMSMPWHEGLNQOD-UWVGGRQHSA-N C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CC=CC=C1 982 0.955 987 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.31
SALICYLURIC ACID MSI2B Regular 2.311 194.0454 [M-H]- 20 0.84 8158568 0.992 Salicyluric acid 2-[(2-hydroxyphenyl)formamido]acetic acid Salicyluric acid HMDB0000840 HMDB C9H9NO4 ONJSZLXSECQROL-UHFFFAOYSA-N OC(=O)CNC(=O)C1=CC=CC=C1O 854 0.886 983 990 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 5.58
N-ACETYL-L-ALPHA-ASPARTYL-L-GLUTAMIC ACID MSI2B Regular 11.551 303.0832 [M-H]- 20 2.029 1293139 0.889 Ac-Asp-Glu N-acetyl-L-alpha-aspartyl-L-glutamic acid CHEBI:73688 ChEBI C11H16N2O8 OPVPGKGADVGKTG-BQBZGAKWSA-N CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O 571 0.82 767 834 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.83
MGDG O-18:2_16:0 MSI2B Regular 1.091 785.5791 [M+HCOO]- 20 1.532 37171913 0.993 MGDG O-18:2_16:0 MDLB:0320065 MS-DIAL LipidBlast C43H80O9 ORGAOEBNTKRBIA-BCTRXSSUNA-N CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=C/CC=C/CCCCC)COC1OC(CO)C(O)C(O)C1O 501 0.702 804 924 LipidBlast-Neg NA NA NA NA NA 2.52
4-METHYLPIPERIDINE-2,6-QUINONE MSI2B Regular 2.084 144.0664 [M+OH]- 20 1.682 2745284 0.946 3-Methylglutarimide 4-methylpiperidine-2,6-quinone 95858 PubChem C6H9NO2 OTQNZVVDFWNHDO-UHFFFAOYSA-N CC1CC(=O)NC(=O)C1 372 0.697 654 945 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinones Piperidinediones 3.62
GAMMA-GLUTAMYLGLUTAMIC ACID MSI2B Regular 9.042 257.0778 [M-H-H2O]- 20 0.14 3944691 0.932 gamma-Glutamylglutamic acid (2S)-2-[(4S)-4-amino-4-carboxybutanamido]pentanedioic acid Gamma-Glutamylglutamic acid HMDB0011737 HMDB C10H16N2O7 OWQDWQKWSLFFFR-WDSKDSINSA-N N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O 443 0.768 952 964 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 14.09
7.ALPHA.,17.ALPHA.-DIMETHYL-5.BETA.-ANDROSTANE-3.ALPHA.,17.BETA.-DIOL GLUCURONIDE MSI2B Regular 6.701 495.2966 [M-H]- 80 2.079 3565315 0.962 7.alpha.,17.alpha.-Dimethyl-5.beta.-androstane-3.alpha.,17.beta.-diol glucuronide NIST:1389263 NIST MS C27H44O8 PCMAVZDVKFXHRU-BZBLIUQJSA-N C[C@@]12[C@](O)(C)CC[C@@]1([H])[C@]3([H])[C@H](C)C[C@]4([H])C[C@H](OC5[C@@H]([C@H]([C@@H]([C@@H](C(O)=O)O5)O)O)O)CC[C@]4(C)[C@@]3([H])CC2 937 0.794 962 984 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.97
SINAPIC ACID MSI2B Regular 3.509 223.0609 [M-H]- 20 2.026 2407803 0.796 Sinapic acid (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid Sinapic acid HMDB0032616 HMDB C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N COC1=CC(C=CC(O)=O)=CC(OC)=C1O 733 0.858 855 947 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 1.84
2-(6,7-DIHYDROXY-1-KETO-4-METHYL-PHTHALAN-5-YL)OXY-4-HYDROXY-3-(METHOXYMETHYL)-6-METHYL-BENZOIC ACID METHYL ESTER MSI2B Regular 3.115 371.0769 [M-H-CH4O]- 40 4.198 10418643 0.894 Methyl 2-[(6,7-dihydroxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)oxy]-4-hydroxy-3-(methoxymethyl)-6-methylbenzoate 2-(6,7-dihydroxy-1-keto-4-methyl-phthalan-5-yl)oxy-4-hydroxy-3-(methoxymethyl)-6-methyl-benzoic acid methyl ester 38356602 PubChem C20H20O9 PDYOVCZPTAOFNW-UHFFFAOYSA-N CC1=CC(=C(C(=C1C(=O)OC)OC2=C(C(=C3C(=C2C)COC3=O)O)O)COC)O 459 0.655 638 665 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Diarylethers 1.43
GLYCYL-L-METHIONINE MSI2B Regular 10.296 205.0647 [M-H]- 20 1.842 1361039 0.671 Gly-Met glycyl-L-methionine CHEBI:74120 ChEBI C7H14N2O3S PFMUCCYYAAFKTH-YFKPBYRVSA-N CSCC[C@H](NC(=O)CN)C(O)=O 678 0.848 808 956 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.09
4-HYDROXY-3-METHOXY-2-NITRO-BENZALDEHYDE MSI2B Regular 12.806 196.0247 [M-H]- 20 1.971 127300 0.833 4-Hydroxy-3-methoxy-2-nitrobenzaldehyde 4-hydroxy-3-methoxy-2-nitro-benzaldehyde 96959 PubChem C8H7NO5 PHCNQUJHXJQLQR-UHFFFAOYSA-N COC1=C(C=CC(=C1[N+](=O)[O-])C=O)O 223 0.666 806 987 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrophenyl ethers 2.43
GLUCONOLACTONE MSI2B Regular 2.724 177.04 [M-H]- 20 2.875 3805608 0.754 Gluconolactone (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one Gluconolactone HMDB0000150 HMDB C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O 776 0.674 720 868 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Gluconolactones 5.8
(2R,3R,4S,5S)-2,3,4,5-TETRAHYDROXYHEXANAL MSI2B Regular 1.494 145.0503 [M-H-H2O]- 20 2.255 13192905 0.923 Rhamnose (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal DB02961 DrugBank C6H12O5 PNNNRSAQSRJVSB-BXKVDMCESA-N [H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O 755 0.817 813 891 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 6.86
L-SERYL-L-PHENYLALANINE MSI2B Regular 9.348 251.103 [M-H]- 20 1.666 2946925 0.971 Ser-Phe L-seryl-L-phenylalanine CHEBI:71029 ChEBI C12H16N2O4 PPQRSMGDOHLTBE-UWVGGRQHSA-N N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 988 0.943 991 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.13
CER 17:0;2O/17:0;(3OH) MSI2B Regular 0.984 600.5216 [M+HCOO]- 20 1.069 64481674 0.995 Cer 17:0;2O/17:0;(3OH) MDLB:0069195 MS-DIAL LipidBlast C34H69NO4 PWQBJCNBDUDXMV-UHFFFAOYNA-N CCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC 427 0.666 819 887 LipidBlast-Neg Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 2.47
2-[4-METHYL-7,8-BIS(OXIDANYL)-2-OXIDANYLIDENE-CHROMEN-3-YL]ETHANOIC ACID MSI2B Regular 4.441 249.0396 [M-H]- 20 1.271 913699 0.882 7,8-Dihydroxy-4-methylcoumarin-3-acetic acid 2-[4-methyl-7,8-bis(oxidanyl)-2-oxidanylidene-chromen-3-yl]ethanoic acid 5498524 PubChem C12H10O6 QCYGFCYJOHAJMS-UHFFFAOYSA-N CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC(=O)O 627 0.696 897 927 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 7,8-dihydroxycoumarins 2.68
1-METHYLURIC ACID MSI2B Regular 5.891 363.0804 [2M-H]- 20 0 39050756 0.967 1-Methyluric acid 1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 1-Methyluric acid HMDB0003099 HMDB C6H6N4O3 QFDRTQONISXGJA-UHFFFAOYSA-N CN1C(=O)NC2=C(NC(=O)N2)C1=O 606 0.689 996 997 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 4.26
PRO-GLU MSI2B Regular 3.773 225.088 [M-H-H2O]- 40 2.813 5755350 0.967 Pro-Glu CHEBI:74762 ChEBI C10H16N2O5 QLROSWPKSBORFJ-BQBZGAKWSA-N OC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 606 0.669 756 790 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.52
3-(1H-INDOL-3-YL)-2-[(5-OXOPYRROLIDINE-2-CARBONYL)AMINO]PROPANOIC ACID MSI2B Regular 6.438 314.1144 [M-H]- 40 2.645 137693 0.96 PyroGlu-Trp 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid 4267248 PubChem C16H17N3O4 QMMASWWWQRGQQC-UHFFFAOYSA-N C1CC(=O)NC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 463 0.653 728 866 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.84
3-(CARBOXYMETHYL)BENZOIC ACID MSI2B Regular 1.534 179.035 [M-H]- 40 2.75 335356 1 3-(Carboxymethyl)benzoic acid 3-(carboxymethyl)benzoic acid 268227 PubChem C9H8O4 QNUWEXSGZVBMDV-UHFFFAOYSA-N C1=CC(=CC(=C1)C(=O)O)CC(=O)O 816 0.752 885 981 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 2.84
5-HYDROXYISOPHTHALIC ACID MSI2B Regular 1.442 137.0238 [M-H-CO2]- 40 1.28 506345 0.949 5-Hydroxyisophthalic acid 5-hydroxyisophthalic acid 69257 PubChem C8H6O5 QNVNLUSHGRBCLO-UHFFFAOYSA-N C1=C(C=C(C=C1C(=O)O)O)C(=O)O 660 0.842 933 981 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives M-phthalic acid and derivatives 4.9
L-THREONYL-L-PROLINE MSI2B Regular 10.709 215.1034 [M-H]- 20 1.283 17006481 0.967 Thr-Pro L-threonyl-L-proline CHEBI:73662 ChEBI C9H16N2O4 QOLYAJSZHIJCTO-VQVTYTSYSA-N C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 988 0.97 995 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.98
(E)-2,7-DIMETHYL-8-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-4-DECENEDIOIC ACID MSI2B Regular 1.277 225.1129 [M-H-C6H12O6]- 20 1.017 10216066 0.991 (E)-2,7-Dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-4-enedioic acid (E)-2,7-dimethyl-8-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-decenedioic acid 129008949 PubChem C18H30O10 QPCDZZMPXNUVCK-CJXBJLFHSA-N CC(C/C=C/CC(C)C(=O)O)C(CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 785 0.713 951 958 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Rhamnolipids 4.75
5,13,17-TRIHYDROXY-9,15-DIKETO-7-METHYL-12-METHYLOL-2,10,16-TRIOXATETRACYCLO[9.7.0.03,8.014,18]OCTADECA-1(11),3(8),4,6,12,14(18)-HEXAENE-4-CARBALDEHYDE MSI2B Regular 1.156 343.0455 [M-H-CO2]- 40 4.339 31226578 0.95 Salazinic acid 5,13,17-trihydroxy-9,15-diketo-7-methyl-12-methylol-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde 5320418 PubChem C18H12O10 QQTKVXCQLZIJPP-UHFFFAOYSA-N CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O 446 0.675 592 691 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Diarylethers 3.2
(E)-3-[(2R,3S)-7-METHOXY-2-[3-METHOXY-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]-3-METHYLOL-COUMARAN-5-YL]ACRYLIC ACID MSI2B Regular 3.446 341.1027 [M-H-C7H12O6]- 40 4.051 1483179 0.793 Aegineoside (E)-3-[(2R,3S)-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-methylol-coumaran-5-yl]acrylic acid 132353271 PubChem C26H30O12 QQYGUIBEIDPARU-IAJBZRFBSA-N COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/C(=O)O 675 0.829 820 890 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids 2-arylbenzofuran flavonoids 6.59
5-ACETAMIDO-4-KETO-HEXANOIC ACID MSI2B Regular 1.689 144.0664 [M-H-C2H2O]- 20 1.366 2285717 0.972 5-Acetamido-4-oxohexanoic acid 5-acetamido-4-keto-hexanoic acid 75310435 PubChem C8H13NO4 QSRUAKBTZTXXLM-UHFFFAOYSA-N CC(C(=O)CCC(=O)O)NC(=O)C 291 0.794 802 833 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 5.32
5-HYDROXY-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-2-(3,4,5-TRIMETHOXYPHENYL)CHROMONE MSI2B Regular 2.205 687.1723 [M+Cl]- 20 0.2 4143421 1 5-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromone 56776348 PubChem C30H36O16 QVXXLWMUTXHCGR-XBRZVJLKSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)O)O)O)O)O)O 652 0.662 984 996 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 5.88
3-(6-AMINO-9H-PURIN-9-YL)PROPANOIC ACID MSI2B Regular 3.79 134.0473 [M-H-C3H4O2]- 40 1.896 201372 0.981 6-Amino-9H-purine-9-propanoic acid 3-(6-amino-9H-purin-9-yl)propanoic acid HMDB0029939 HMDB C8H9N5O2 QXAYJKFBMWMARF-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2CCC(O)=O 881 0.796 907 936 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 5.98
2-(2-KETOMORPHOLINO)ACETIC ACID MSI2B Regular 2.032 158.0457 [M-H]- 20 1.266 6410829 0.52 (2-Oxo-morpholin-4-yl)-acetic acid 2-(2-ketomorpholino)acetic acid 1415538 PubChem C6H9NO4 RCYMJALINOFPDJ-UHFFFAOYSA-N C1COC(=O)CN1CC(=O)O 368 0.697 736 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 10
QUERCETIN MSI2B Regular 1.323 301.0352 [M-H]- 40 2.848 23418555 0.876 Quercetin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one Quercetin T3D4758 T3DB C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 918 0.865 933 970 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavones Flavonols 3.17
N-ACETYLGLUTAMIC ACID MSI2B Regular 9.013 188.0562 [M-H]- 20 2.023 36277556 0.951 N-Acetyl-L-glutamic acid (2S)-2-acetamidoglutaric acid N-acetylglutamic acid 70914 PubChem C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N CC(=O)N[C@@H](CCC(=O)O)C(=O)O 975 0.978 981 993 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 11.16
L-ASPARAGINYL-L-TRYPTOPHAN MSI2B Regular 9.637 317.1243 [M-H]- 20 2.741 868094 0.757 Asn-Trp L-asparaginyl-L-tryptophan CHEBI:141425 ChEBI C15H18N4O4 RGGVDKVXLBOLNS-JQWIXIFHSA-N C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2 759 0.688 848 922 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.87
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.421 526.314 [M+HCO2]- 20 0.538 19774729 0.99 LysoPC(15:0) (2-{[(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010381 HMDB C23H48NO7P RJZVWDTYEWCUAR-JOCHJYFZSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 697 0.849 944 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.92
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2B Regular 11.78 404.2181 [M-H]- 20 0.54 73268676 0.986 (2S)-1-[6-Amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (2S)-1-[6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid 69862941 PubChem C21H31N3O5 RLAWWYSOJDYHDC-FQECFTEESA-N C1C[C@H](N(C1)C(=O)C(CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O 757 0.924 977 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.5
2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACID MSI2B Regular 1.986 157.0503 [M-H-H2O]- 20 0.903 553700 0.96 3-Isopropylmalic Acid 2-hydroxy-3-(propan-2-yl)butanedioic acid DB04279 DrugBank C7H12O5 RNQHMTFBUSSBJQ-UHFFFAOYSA-N CC(C)C(C(O)C(O)=O)C(O)=O 498 0.744 971 996 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 5.65
QUINOXALIN-6-OL MSI2B Regular 6.63 145.0403 [M-H]- 80 2.401 110371 0.957 Quinoxalin-6-ol quinoxalin-6-ol 135420609 PubChem C8H6N2O RQPVXTQTNVVKEJ-UHFFFAOYSA-N C1=CC2=NC=CN=C2C=C1O 383 0.728 795 895 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinoxalines 3.95
N2,N2-DIMETHYLGUANOSINE MSI2B Regular 5.206 310.1155 [M-H]- 40 2.393 911666 0.964 N2,N2-Dimethylguanosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-6,9-dihydro-3H-purin-6-one N2,N2-Dimethylguanosine HMDB0004824 HMDB C12H17N5O5 RSPURTUNRHNVGF-IOSLPCCCSA-N CN(C)C1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 875 0.759 897 921 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 4.18
4-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-2,3-DIHYDROXY-2-METHYL-BUTYRIC ACID MSI2B Regular 9.36 149.0453 [M-H-C9H6O3]- 20 1.914 3036352 0.984 4-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid 4-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-2,3-dihydroxy-2-methyl-butyric acid 45360267 PubChem C14H16O8 RUEPXZDDWQCITK-HWKANZROSA-N CC(C(COC(=O)/C=C/C1=CC(=C(C=C1)O)O)O)(C(=O)O)O 845 0.801 886 971 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 5.69
MGDG O-16:1_16:0 MSI2B Regular 1.102 759.5636 [M+HCOO]- 20 1.657 6384764 0.995 MGDG O-16:1_16:0 MDLB:0319381 MS-DIAL LipidBlast C41H78O9 RUYNXTAQHJRETE-SQFISAMPNA-N CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=C/CCCCCC)COC1OC(CO)C(O)C(O)C1O 498 0.693 797 928 LipidBlast-Neg NA NA NA NA NA 2.46
2-{[(2Z)-3-(3,5-DIMETHOXY-4-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROP-2-EN-1-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL MSI2B Regular 8.813 579.1933 [M+CHO2]- 20 1.69 1399018 0.973 Isosyringinoside 2-{[(2Z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol HMDB0040814 HMDB C23H34O14 RYVGCUJETSKZDU-ARJAWSKDSA-N COC1=CC(C=C/COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O 795 0.711 892 922 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 7.62
(2R)-3-HYDROXY-2-(SALICYLOYLAMINO)PROPIONIC ACID MSI2B Regular 2.183 194.0459 [M-H-CH2O]- 40 0.654 41379868 0.969 Madurastatin B2 (2R)-3-hydroxy-2-(salicyloylamino)propionic acid 11368103 PubChem C10H11NO5 SAEFXOJAEDXDBM-SSDOTTSWSA-N C1=CC=C(C(=C1)C(=O)N[C@H](CO)C(=O)O)O 483 0.789 971 991 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 7.1
(2E)-3-{4-[(1H-IMIDAZOL-1-YL)METHYL]PHENYL}PROP-2-ENOIC ACID MSI2B Regular 6.713 227.0826 [M-H]- 20 0.213 3469003 0.852 Ozagrel (2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid DB12017 DrugBank C13H12N2O2 SHZKQBHERIJWAO-AATRIKPKSA-N OC(=O)C=CC1=CC=C(CN2C=CN=C2)C=C1 581 0.702 974 997 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Cinnamic acids 1.89
N-[9-[4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-6-OXO-3H-PURIN-2-YL]-2-METHYL-PROPANAMIDE MSI2B Regular 6.741 266.0892 [M-H-C4H6O]- 40 2.121 14217169 0.971 N-[9-[5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6-oxidanylidene-3H-purin-2-yl]-2-methyl-propanamide N-[9-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-oxo-3H-purin-2-yl]-2-methyl-propanamide 3817563 PubChem C14H19N5O5 SIDXEQFMTMICKG-UHFFFAOYSA-N CC(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)C3CC(C(O3)CO)O 915 0.823 950 963 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 2.98
PICOLINIC ACID MSI2B Regular 3.233 122.0245 [M-H]- 20 0.748 32689002 0.957 Picolinic acid pyridine-2-carboxylic acid Picolinic acid HMDB0002243 HMDB C6H5NO2 SIOXPEMLGUPBBT-UHFFFAOYSA-N OC(=O)C1=CC=CC=N1 540 0.906 964 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 5.49
(2R,3S,4R,5S)-HEXANE-1,2,3,4,5-PENTOL MSI2B Regular 4.264 165.0767 [M-H]- 20 2.696 31308843 0.962 Fucitol (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol DB03815 DrugBank C6H14O5 SKCKOFZKJLZSFA-KCDKBNATSA-N [H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO 951 0.952 959 994 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 7.72
(2-{[(2R)-2-HYDROXY-3-(TETRACOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.001 652.4554 [M+HCO2]- 20 0.694 691366 0.953 LysoPC(24:0) (2-{[(2R)-2-hydroxy-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010405 HMDB C32H66NO7P SKJMUADLQLZAGH-WJOKGBTCSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 572 0.758 955 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.9
3-DEHYDROSHIKIMATE MSI2B Regular 2.991 153.0192 [M-H-H2O]- 20 0.61 6219092 0.931 3-Dehydroshikimate (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid 3-dehydroshikimate DB04347 DrugBank C7H8O5 SLWWJZMPHJJOPH-PHDIDXHHSA-N O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O 562 0.835 961 998 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclohexenones 7.14
(2S,4AR,6R,7R,7AS)-6-(6-AMINO-9H-PURIN-9-YL)-7-HYDROXY-2-SULFANYLTETRAHYDRO-2H,4H-2LAMBDA(5)-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-ONE MSI2B Regular 3.815 134.0473 [M-H-C5H7O5PS]- 40 1.778 1179681 0.983 (Sp)-cAMPS (2S,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one CHEBI:84615 ChEBI C10H12N5O5PS SMPNJFHAPJOHPP-LHKKBNDGSA-N Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O 741 0.857 826 866 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues 3',5'-cyclic purine nucleoside phosphorothioates 3',5'-cyclic purine nucleoside phosphorothioates 8.44
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.368 564.3295 [M+HCOO]- 20 0.705 2706420 0.964 LysoPC(18:2(9Z,12Z)) (2-{[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010386 HMDB C26H50NO7P SPJFYYJXNPEZDW-FTJOPAKQSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC[N+](C)(C)C 661 0.84 788 807 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.75
2-[(C-HYDROXYCARBONIMIDOYL)(METHYL)AMINO]ACETIC ACID MSI2B Regular 5.032 263.0996 [2M-H]- 20 1.001 6116469 0.887 N-Carbamoylsarcosine 2-[(C-hydroxycarbonimidoyl)(methyl)amino]acetic acid HMDB0012265 HMDB C4H8N2O3 SREKYKXYSQMOIB-UHFFFAOYSA-N CN(CC(O)=O)C(O)=N 655 0.769 917 967 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 9.06
4-[(2-CARBOXYETHYL)AMINO]BUTANOIC ACID MSI2B Regular 11.142 174.0771 [M-H]- 20 1.783 1800147 0.7 N-Carboxyethyl-g-aminobutyric acid 4-[(2-carboxyethyl)amino]butanoic acid HMDB0002201 HMDB C7H13NO4 SRGQUICKDUQCKO-UHFFFAOYSA-N OC(=O)CCCNCCC(O)=O 813 0.876 907 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 8.41
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.281 554.346 [M+HCO2]- 20 0.538 17776154 0.999 LysoPC(17:0) (2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium HMDB0012108 HMDB C25H52NO7P SRRQPVVYXBTRQK-XMMPIXPASA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 670 0.84 934 944 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.88
2-OXO-4-METHYLTHIOBUTANOIC ACID MSI2B Regular 2.577 147.0117 [M-H]- 20 0.437 3356073 0.944 2-Oxo-4-methylthiobutanoic acid 4-(methylsulfanyl)-2-oxobutanoic acid 2-Oxo-4-methylthiobutanoic acid HMDB0001553 HMDB C5H8O3S SXFSQZDSUWACKX-UHFFFAOYSA-N CSCCC(=O)C(O)=O 646 0.779 989 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Thia fatty acids 4.1
2'-O-METHYLURIDINE MSI2B Regular 2.036 257.0774 [M-H]- 20 0.809 7032746 0.902 2'-O-methyluridine 2'-O-methyluridine CHEBI:19227 ChEBI C10H14N2O6 SXUXMRMBWZCMEN-ZOQUXTDFSA-N CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 229 0.753 860 874 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 4.56
(3S,4R,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYOXOLAN-2-ONE MSI2B Regular 3.629 159.0297 [M-H-H2O]- 20 1.5 2938814 0.846 L-Gulonolactone (3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one HMDB0003466 HMDB C6H10O6 SXZYCXMUPBBULW-SKNVOMKLSA-N [H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO 385 0.733 621 641 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 5.63
4-KETO-1H-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 6.259 144.0452 [M-H-C3H4O2]- 80 0.985 452595 0.965 ethyl 4-hydroxyquinoline-2-carboxylate 4-keto-1H-quinoline-2-carboxylic acid ethyl ester 282844 PubChem C12H11NO3 UACLREXZGKWWIC-UHFFFAOYSA-N CCOC(=O)C1=CC(=O)C2=CC=CC=C2N1 759 0.885 908 908 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.65
(2-{[(2R)-2-HYDROXY-3-(ICOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.142 596.3934 [M+HCO2]- 20 0.594 956333 0.874 LysoPC(20:0/0:0) (2-{[(2R)-2-hydroxy-3-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010390 HMDB C28H58NO7P UATOAILWGVYRQS-HHHXNRCGSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 724 0.844 972 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.84
DIETHYLPHOSPHATE MSI2B Regular 5.567 153.032 [M-H]- 20 0.993 7196803 0.933 Diethylphosphate diethoxyphosphinic acid Diethylphosphate HMDB0012209 HMDB C4H11O4P UCQFCFPECQILOL-UHFFFAOYSA-N CCOP(O)(=O)OCC 717 0.953 974 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Dialkyl phosphates 4.53
4-KETOPIMELIC ACID MSI2B Regular 1.796 173.0452 [M-H]- 20 1.66 60790216 0.963 4-Oxoheptanedioic acid 4-ketopimelic acid 95084 PubChem C7H10O5 UDDSEESQRGPVIL-UHFFFAOYSA-N C(CC(=O)O)C(=O)CCC(=O)O 830 0.846 862 871 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 6.93
N-FORMYLGLYCINE MSI2B Regular 15.034 102.0197 [M-H]- 20 1.559 16049 0.97 N-FORMYLGLYCINE N-FORMYLGLYCINE 75606 PubChem C3H5NO3 UGJBHEZMOKVTIM-UHFFFAOYSA-N C(C(=O)O)NC=O 610 0.651 999 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-formyl-alpha amino acids 9.4
2-HYDROXY-3-{[3,4,5-TRIHYDROXY-6-({[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}PROPYL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2B Regular 6.274 677.375 [M-H]- 20 1.828 1474573 1 Gingerglycolipid B 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate HMDB0041094 HMDB C33H58O14 UHISGSDYAIIBMO-HZJYTTRNSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O 929 0.867 953 960 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosylmonoacylglycerols 3.89
5-FORMYL-2-HYDROXY-BESYLIC ACID MSI2B Regular 0.871 200.9861 [M-H]- 20 0.317 8963793 0.961 5-Formyl-2-hydroxybenzenesulfonic acid 5-formyl-2-hydroxy-besylic acid 112931 PubChem C7H6O5S UHYRCTRGSKIWNH-UHFFFAOYSA-N C1=CC(=C(C=C1C=O)S(=O)(=O)O)O 601 0.866 988 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 3.94
7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(4-HYDROXYPHENYL)-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMONE MSI2B Regular 8.136 739.2098 [M-H-C6H10O5]- 40 1.954 1981625 1 7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone 51136532 PubChem C39H50O24 UKLPMOHKLUPGON-JEXZMAAQSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C7=CC=C(C=C7)O)O)O)O)O)O)O 839 0.851 949 949 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 10.55
ERYTHRITOL MSI2B Regular 5.043 101.0242 [M-H-H4O]- 20 1.466 418265 0.945 Erythritol (2R,3R)-butane-1,2,3,4-tetrol Erythritol HMDB0002994 HMDB C4H10O4 UNXHWFMMPAWVPI-ZXZARUISSA-N OC[C@H](O)[C@H](O)CO 747 0.74 903 952 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 7.37
HEXANOYLGLYCINE MSI2B Regular 2.113 172.0976 [M-H]- 20 0.976 672737 0.961 Hexanoylglycine 2-hexanamidoacetic acid Hexanoylglycine HMDB0000701 HMDB C8H15NO3 UPCKIPHSXMXJOX-UHFFFAOYSA-N CCCCCC(=O)NCC(O)=O 671 0.85 966 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 4.52
AMPA MSI2B Regular 8.788 185.0565 [M-H]- 20 1.255 1297369 0.935 (S)-AMPA Ampa CHEBI:34018 ChEBI C7H10N2O4 UUDAMDVQRQNNHZ-UHFFFAOYSA-N Cc1onc(O)c1CC(N)C(O)=O 297 0.675 788 826 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 10.79
3-PYROGLUTAMOYLTHIAZOLIDINE-4-CARBOXYLIC ACID MSI2B Regular 8.754 197.0566 [M-H-CH2S]- 20 1.514 679344 0.872 3-Pyroglutamylthiazolidine-4-carboxylic acid 3-pyroglutamoylthiazolidine-4-carboxylic acid 114751 PubChem C9H12N2O4S UUTKICFRNVKFRG-UHFFFAOYSA-N C1CC(=O)NC1C(=O)N2CSCC2C(=O)O 912 0.828 964 971 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 6.19
(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2-METHYLOL-6-PHENETHOXY-TETRAHYDROPYRAN-3,4-DIOL MSI2B Regular 4.418 415.1599 [M-H]- 20 2.577 4148922 0.832 Sayaendoside (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-2-methylol-6-phenethoxy-tetrahydropyran-3,4-diol 10993414 PubChem C19H28O10 UWKRNCNWJVCHGZ-DERWZFJFSA-N C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=CC=C3)CO)O)O)O)(CO)O 906 0.893 932 985 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.58
GENISTEIN 7-O-APIOSYL-(1->6)-GLUCOSIDE MSI2B Regular 5.518 609.1464 [M+CHO2]- 20 0.261 20862596 0.981 Genistein 7-O-apiosyl-(1->6)-glucoside LMPK12050175 LipidMaps C26H28O14 UXJMURXRQMFKJC-JEQMPJCPSA-N C1(=CC2=C(C(C(=CO2)C3=CC=C(C=C3)O)=O)C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@](CO5)(O)CO)O)O)O)O 477 0.672 962 982 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 7
[(1S,2S,4S,5S,6R,10S)-2-(HYDROXYMETHYL)-10-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,9-DIOXATRICYCLO[4.4.0.02,4]DEC-7-EN-5-YL] 4-OXIDANYLBENZOATE MSI2B Regular 1.07 205.0506 [M-H-C11H16O8]- 40 1.119 1604758 0.866 Catalposide [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-oxidanylbenzoate 93039 PubChem C22H26O12 UXSACQOOWZMGSE-RWORTQBESA-N C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 644 0.656 896 936 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 7.17
TRANS-ZEATIN MSI2B Regular 5.632 218.1046 [M-H]- 40 2.368 6108588 0.976 Cis-zeatin (2E)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-ol trans-zeatin HMDB0012204 HMDB C10H13N5O UZKQTCBAMSWPJD-FARCUNLSSA-N CC(CO)=C/CNC1=NC=NC2=C1NC=N2 557 0.695 731 771 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-alkylaminopurines 3.8
ANDROSTERONE 3-GLUCURONIDE MSI2B Regular 6.436 465.2496 [M-H]- 80 2.334 3528926 0.953 Androsterone glucuronide (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid Androsterone 3-glucuronide HMDB0002829 HMDB C25H38O8 VFUIRAVTUVCQTF-BSOWLZGZSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O 904 0.803 940 985 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.75
2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXYBENZOIC ACID METHYL ESTER MSI2B Regular 5.269 491.1403 [M+CHO2]- 20 2.321 4394149 0.942 Gaultherin 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxybenzoic acid methyl ester 5315244 PubChem C19H26O12 VHUNCYDAXJGCLO-AHMNSWSSSA-N COC(=O)C1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O 882 0.785 931 952 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 6.81
N-[(E,1S,2R)-2-HYDROXY-1-[[(2R,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-2-YL]OXYMETHYL]HEPTADEC-3-ENYL]HEXADECANAMIDE MSI2B Regular 1.341 744.5637 [M+HCO2]- 20 1.008 11623321 0.992 C16 Galactosyl(beta) Ceramide (d18:1/16:0), D-galactosyl-beta-1,1' N-palmitoyl-D-erythro-sphingosine, powder N-[(E,1S,2R)-2-hydroxy-1-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]hexadecanamide 136212674 PubChem C40H77NO8 VJLLLMIZEJJZTE-BMYWYRRPSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O 784 0.773 796 814 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 3.38
2-(2-KETO-4-METHYL-1-QUINOLYL)ACETIC ACID MSI2B Regular 5.028 216.0663 [M-H]- 20 2.583 317835 0.84 (4-Methyl-2-oxo-2H-quinolin-1-yl)-acetic acid 2-(2-keto-4-methyl-1-quinolyl)acetic acid 268297 PubChem C12H11NO3 VKKWCKNFSMMXJZ-UHFFFAOYSA-N CC1=CC(=O)N(C2=CC=CC=C12)CC(=O)O 315 0.664 656 840 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.92
(5S)-5-METHYLIMIDAZOLIDINE-2,4-DIONE MSI2B Regular 3.391 113.0354 [M-H]- 20 1.14 4944421 0.639 (5S)-5-methylimidazolidine-2,4-dione CHEBI:94659 ChEBI C4H6N2O2 VMAQYKGITHDWKL-REOHCLBHSA-N C[C@H]1C(=O)NC(=O)N1 414 0.654 875 887 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolidines Imidazolidines Hydantoins 4.82
L-TYROSYL-L-PROLINE MSI2B Regular 8.984 277.1192 [M-H]- 40 1.768 1444050 0.967 Tyr-Pro L-tyrosyl-L-proline CHEBI:141456 ChEBI C14H18N2O4 VNYDHJARLHNEGA-RYUDHWBXSA-N C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N2[C@H](C(=O)O)CCC2 675 0.697 875 921 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.31
(2Z)-4-KETO-3-METHOXY-5-METHYL-HEXA-2,5-DIENOIC ACID MSI2B Regular 3.396 169.0504 [M-H]- 20 0.871 1665112 0.905 penicillic acid (2Z)-4-keto-3-methoxy-5-methyl-hexa-2,5-dienoic acid 1268111 PubChem C8H10O4 VOUGEZYPVGAPBB-XQRVVYSFSA-N CC(=C)C(=O)/C(=C/C(=O)O)/OC 318 0.68 538 562 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.54
L-THREONYL-L-ALANINE MSI2B Regular 11.608 189.0876 [M-H]- 20 1.476 372136 0.625 Thr-Ala L-threonyl-L-alanine CHEBI:74824 ChEBI C7H14N2O4 VPZKQTYZIVOJDV-LMVFSUKVSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O 781 0.726 938 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.74
(1S,2S,5R,6S)-2-AMINOBICYCLO[3.1.0]HEXANE-2,6-DICARBOXYLIC ACID MSI2B Regular 1.649 184.0612 [M-H]- 20 1.825 18487666 0.972 Eglumetad (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 213056 PubChem C8H11NO4 VTAARTQTOOYTES-RGDLXGNYSA-N C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N 229 0.661 453 944 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.97
L-LEUCYL-L-PROLINE MSI2B Regular 8.426 227.1396 [M-H]- 20 1.742 922003 0.857 Leu-Pro L-leucyl-L-proline CHEBI:73580 ChEBI C11H20N2O3 VTJUNIYRYIAIHF-IUCAKERBSA-N CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 670 0.751 842 969 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 5.44
LEU GLY GLY MSI2B Regular 10.088 244.1295 [M-H]- 20 2.177 1513347 0.979 Leu Gly Gly METLIN:19814 METLIN C10H19N3O4 VWHGTYCRDRBSFI-UHFFFAOYSA-N C(N)(C(=O)NCC(=O)NCC(=O)O)CC(C)C 812 0.821 871 928 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 12.23
2-(OCT-1-EN-3-YLOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL MSI2B Regular 4.672 467.2134 [M+CHO2]- 20 1.336 1040866 0.799 1-Octen-3-yl primeveroside 2-(oct-1-en-3-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol HMDB0032960 HMDB C19H34O10 VXNMHZVTDWLWRX-UHFFFAOYSA-N CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C 793 0.768 920 941 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 3.34
LPC(14:0) MSI2B Regular 5.482 512.2986 [M+HCOO]- 20 0.584 27195211 0.985 LysoPC(14:0/0:0) (2-{[(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium LPC(14:0) HMDB0010379 HMDB C22H46NO7P VXUOFDJKYGDUJI-OAQYLSRUSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 676 0.896 797 802 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.92
L-SERYL-L-PROLINE MSI2B Regular 11.929 201.0876 [M-H]- 20 1.498 967336 0.952 Ser-Pro L-seryl-L-proline CHEBI:74820 ChEBI C8H14N2O4 WBAXJMCUFIXCNI-WDSKDSINSA-N N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O 893 0.897 960 977 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.77
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.373 552.3668 [M+HCO2]- 20 0.235 20753033 0.998 LysoPC(P-18:0) (2-{[(2R)-2-hydroxy-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0013122 HMDB C26H54NO6P WBOMIOWRFSPZMC-AYICAFKVSA-N CCCCCCCCCCCCCCCCC=C/OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 594 0.852 985 997 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl)-glycero-3-phosphocholines 3.8
THR TYR MSI2B Regular 10.357 281.1134 [M-H]- 20 1.539 2534517 0.891 Thr Tyr METLIN:23692 METLIN C13H18N2O5 WCRFXRIWBFRZBR-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)O)C[C]1[CH][CH][C]([CH][CH]1)O)C(O)C 918 0.942 972 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.83
(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-3-METHOXY-PHENYL]ACRYLIC ACID MSI2B Regular 1.268 193.0506 [M-H-C11H18O9]- 40 2.473 443875 0.936 (E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid (E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-methoxy-phenyl]acrylic acid 75411925 PubChem C21H28O13 WJKBOZUMKGXZHT-ODBGGHPZSA-N COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O 686 0.693 854 911 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 8.51
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.398 562.3141 [M+HCOO]- 20 0.604 13499278 0.997 LysoPC(18:3(9Z,12Z,15Z)) (2-{[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010388 HMDB C26H48NO7P WKQNRCYKYCKESD-YVHLTTHBSA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 684 0.899 807 814 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.71
3-(METHANESULFONAMIDO)BENZOIC ACID MSI2B Regular 4.241 429.043 [2M-H]- 20 0 12101161 0.978 3-(Methylsulfonamido)benzoic Acid 3-(methanesulfonamido)benzoic acid 225772 PubChem C8H9NO4S WLPFXFJXJHAIKU-UHFFFAOYSA-N CS(=O)(=O)NC1=CC=CC(=C1)C(=O)O 610 0.682 999 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Sulfanilides Sulfanilides 2.89
ALA PRO MSI2B Regular 10.821 185.0929 [M-H]- 20 2.209 343443 0.783 Ala Pro METLIN:23860 METLIN C8H14N2O3 WPWUFUBLGADILS-UHFFFAOYSA-N C(N)(C)C(=O)N1C(CCC1)C(=O)O 582 0.691 713 972 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.86
5-GLUTAMYL-ALANINE MSI2B Regular 4.857 199.0721 [M-H-H2O]- 20 2.198 8034802 0.972 gamma-Glutamylalanine (2S)-2-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid 5-Glutamyl-alanine HMDB0006248 HMDB C8H14N2O5 WQXXXVRAFAKQJM-WHFBIAKZSA-N C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O 305 0.699 652 853 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 14.01
DOPA MSI2B Regular 1.065 135.0452 [M-H-CH3NO2]- 80 2.473 330988 0.973 L-Dopa (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid DOPA T3D3028 T3DB C9H11NO4 WTDRDQBEARUVNC-LURJTMIESA-N [H][C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O 818 0.748 918 964 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 10.51
(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-6-[2-(4-HYDROXYPHENYL)ETHOXY]-2-METHYLOL-TETRAHYDROPYRAN-3,4-DIOL MSI2B Regular 6.154 477.1614 [M+CHO2]- 20 0.45 2749235 0.794 Darendoside A (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-methylol-tetrahydropyran-3,4-diol 44715835 PubChem C19H28O11 WWVATHTYIDDAQF-DERWZFJFSA-N C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=C(C=C3)O)CO)O)O)O)(CO)O 679 0.659 924 929 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 7.54
1-NONADECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 5.18 582.3774 [M+HCOO]- 20 0.585 1094917 0.926 PC(19:0/0:0) 1-nonadecanoyl-sn-glycero-3-phosphocholine LMGP01050041 LipidMaps C27H56NO7P WYIMORDZGCUBAA-AREMUKBSSA-N [C@](COC(=O)CCCCCCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 502 0.796 760 771 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.85
3-(3-HYDROXYPHENYL)CARBONYLOXY-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE MSI2B Regular 1.353 137.0241 [M-H-C9H13O2N]- 20 0.914 524381 0.77 3-(3-hydroxybenzoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate 3-(3-hydroxyphenyl)carbonyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate 78382934 PubChem C16H19NO5 XCJJCRPRQYXLRE-UHFFFAOYSA-N C[NH+]1C2CCC1C(C(C2)OC(=O)C3=CC(=CC=C3)O)C(=O)[O-] 573 0.841 952 999 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives m-Hydroxybenzoic acid esters 4.68
L-VALYL-L-LEUCINE MSI2B Regular 8.892 229.1553 [M-H]- 20 2.437 205686 0.822 Val-Leu L-valyl-L-leucine CHEBI:75013 ChEBI C11H22N2O3 XCTHZFGSVQBHBW-IUCAKERBSA-N CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O 269 0.65 632 893 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.7
(2R)-2-HYDROXY-2-METHYLBUTANEDIOIC ACID MSI2B Regular 1.473 129.019 [M-H-H2O]- 20 0.535 1395749 0.725 D-citramalic acid (2R)-2-hydroxy-2-methylbutanedioic acid CHEBI:15586 ChEBI C5H8O5 XFTRTWQBIOMVPK-RXMQYKEDSA-N C[C@@](O)(CC(O)=O)C(O)=O 610 0.84 985 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 7.91
N-ACETYLHISTAMINE MSI2B Regular 5.693 152.0828 [M-H]- 20 0.469 42011549 0.975 N-Acetylhistamine N-[2-(1H-imidazol-5-yl)ethyl]acetamide N-Acetylhistamine HMDB0013253 HMDB C7H11N3O XJWPISBUKWZALE-UHFFFAOYSA-N CC(=O)NCCC1=CN=CN1 333 0.863 859 880 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-acetyl-2-arylethylamines 3.79
4-METHOXY-3-(METHYLSULFAMOYL)BENZOIC ACID MSI2B Regular 2.614 489.0642 [2M-H]- 20 0.062 36314971 0.983 4-Methoxy-3-(methylsulfamoyl)benzoic acid 4-methoxy-3-(methylsulfamoyl)benzoic acid 2492720 PubChem C9H11NO5S XKBCISMVWOJEGS-UHFFFAOYSA-N CNS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)OC 455 0.702 965 970 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Methoxybenzoic acids and derivatives 3.76
2-METHYLBUTYRIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2B Regular 9.857 323.0974 [M-H-C5H10O2]- 20 0.962 9545732 0.919 [(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbutanoate 2-methylbutyric acid [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester 75368747 PubChem C17H30O12 XLVGCFIBECZCKR-NVGKCVISSA-N CCC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O 224 0.678 627 685 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 7.49
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID MSI2B Regular 10.588 293.1135 [M-H]- 20 1.963 7905104 0.938 Glutamylphenylalanine (4S)-4-amino-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid HMDB0029156 HMDB C14H18N2O5 XMBSYZWANAQXEV-QWRGUYRKSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 950 0.938 970 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.05
4-OXODECANEDIOIC ACID MSI2B Regular 1.517 197.0815 [M-H-H2O]- 20 1.589 3387075 0.879 4-Oxosebacic Acid 4-oxodecanedioic acid DB02260 DrugBank C10H16O5 XTQIBFVBYWIHIP-UHFFFAOYSA-N OC(=O)CCCCCC(=O)CCC(O)=O 342 0.77 774 844 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 2.64
5-[[(2R,3S,4S,5R,6R)-6-ETHOXY-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]METHOXY]-3-METHYL-3-OXIDANYL-5-OXIDANYLIDENE-PENTANOIC ACID MSI2B Regular 9.156 161.0453 [M-H-C6H8O4-C2H6O]- 20 2.844 180050 0.96 5-[[(2R,3S,4S,5R,6R)-6-Ethoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 5-[[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid 129009004 PubChem C14H24O10 XULLFWPDLIAXGP-KSNRQTLNSA-N CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O 575 0.708 709 807 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 7.45
2-METHYL-4-NITRO-BENZOIC ACID MSI2B Regular 1.256 180.0298 [M-H]- 20 0.341 900941 0.905 2-Methyl-4-nitrobenzoic acid 2-methyl-4-nitro-benzoic acid 74790 PubChem C8H7NO4 XXXOBNJIIZQSPT-UHFFFAOYSA-N CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O 591 0.745 974 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Nitrobenzoic acids and derivatives 2.34
(2-{[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.239 566.3457 [M+HCO2]- 20 0.59 151821103 0.987 LysoPC(18:1(9Z)) (2-{[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0002815 HMDB C26H52NO7P YAMUFBLWGFFICM-PTGWMXDISA-N CCCCCCCCC=C/CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC[N+](C)(C)C 919 0.848 986 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.88
DIMETHYLARGININE MSI2B Regular 12.819 201.1357 [M-H]- 20 2.274 252619 0.396 Asymmetric dimethylarginine (2S)-2-amino-5-[(E)-[amino(dimethylamino)methylidene]amino]pentanoic acid Dimethylarginine HMDB0001539 HMDB C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N N[C@@H](CCCN=C(/N)N(C)C)C(O)=O 298 0.666 777 962 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Arginine and derivatives 11.5
2,3-DIMETHOXY-5-SULFAMOYL-BENZOIC ACID MSI2B Regular 3.037 216.0333 [M-H-CO2]- 20 0.738 5979947 1 2,3-Dimethoxy-5-sulfamoylbenzoic Acid 2,3-dimethoxy-5-sulfamoyl-benzoic acid 3017698 PubChem C9H11NO6S YEVQOPOKMKTXMD-UHFFFAOYSA-N COC1=CC(=CC(=C1OC)C(=O)O)S(=O)(=O)N 515 0.926 940 950 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Methoxybenzoic acids and derivatives 5.8
ACESULFAME MSI2B Regular 1.091 161.9867 [M-H]- 40 0.686 6536507 0.971 Acesulfame 6-methyl-3,4-dihydro-1,2λ�,3-oxathiazine-2,2,4-trione Acesulfame HMDB0033585 HMDB C4H5NO4S YGCFIWIQZPHFLU-UHFFFAOYSA-N CC1=CC(=O)NS(=O)(=O)O1 587 0.734 956 977 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives NA Organic sulfuric acids and derivatives 3.66
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHANOIC ACID MSI2B Regular 1.625 159.0662 [M-H-H2O]- 20 1.178 9407066 0.925 Acetic acid, [2-(2-methoxyethoxy)ethoxy]- 2-[2-(2-methoxyethoxy)ethoxy]ethanoic acid 85241 PubChem C7H14O5 YHBWXWLDOKIVCJ-UHFFFAOYSA-N COCCOCCOCC(=O)O 907 0.954 972 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 5.33
9-HYDROXY-2,6,12-TRIMETHYL-12-[2-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYETHYL]-15-OXATETRACYCLO[8.4.1.01,10.02,7]PENTADECANE-6-CARBOXYLIC ACID MSI2B Regular 6.18 559.2762 [M+FA-H]- 20 0.11 1780631 0.926 MCULE-4890335377 9-hydroxy-2,6,12-trimethyl-12-[2-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid 44715368 PubChem C26H42O10 YKVWDRYOZQXKSV-UHFFFAOYSA-N CC1(CCC23C4(CCCC(C4CC(C2(C1)O3)O)(C)C(=O)O)C)CCOC5C(C(C(C(O5)CO)O)O)O 560 0.699 973 985 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 4.01
ERYTHROSE MSI2B Regular 4.578 101.0242 [M-H-H2O]- 20 1.416 512462 0.934 D-erythrose D-erythrose Erythrose CHEBI:27904 ChEBI C4H8O4 YTBSYETUWUMLBZ-IUYQGCFVSA-N OC[C@@H](O)[C@@H](O)C=O 572 0.683 838 963 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 6.42
2,2,3,3-TETRAFLUOROSUCCINIC ACID MSI2B Regular 9.095 188.9813 [M-H]- 20 1.825 1484820 0.924 Tetrafluorosuccinic acid 2,2,3,3-tetrafluorosuccinic acid 67833 PubChem C4H2F4O4 YUDUFRYTKFGQCL-UHFFFAOYSA-N C(=O)(C(C(C(=O)O)(F)F)(F)F)O 473 0.773 720 858 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Halogenated fatty acids 4.47
(2-{[(2R)-2-HYDROXY-3-[(11Z)-ICOS-11-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.164 594.3757 [M+HCOO]- 20 0.577 10125548 0.997 LysoPC(20:1(11Z)) (2-{[(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010391 HMDB C28H56NO7P YYSFWGQAKJTHRE-MEOKJUQFSA-N CCCCCCCCC=C/CCCCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC[N+](C)(C)C 499 0.797 757 768 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.83
2-[(2-ACETAMIDOACETYL)AMINO]ACETIC ACID MSI2B Regular 9.481 173.0564 [M-H]- 20 1.494 1102045 0.906 N-Acetylglycylglycine 2-[(2-acetamidoacetyl)amino]acetic acid 97591 PubChem C6H10N2O4 ZCASHLUDUSAKNN-UHFFFAOYSA-N CC(=O)NCC(=O)NCC(=O)O 866 0.842 942 984 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 10.69
6-AMINOPYRIDINE-3-CARBOXYLIC ACID MSI2B Regular 3.317 137.0356 [M-H]- 20 0.485 11175729 0.917 6-aminonicotinic acid 6-aminopyridine-3-carboxylic acid CHEBI:68583 ChEBI C6H6N2O2 ZCIFWRHIEBXBOY-UHFFFAOYSA-N Nc1ccc(cn1)C(O)=O 595 0.845 981 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 5.94
METHYLMALONIC ACID MSI2B Regular 2.732 117.0192 [M-H]- 20 0.245 18289161 0.967 Methylmalonic acid 2-methylpropanedioic acid Methylmalonic acid HMDB0000202 HMDB C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N CC(C(O)=O)C(O)=O 669 0.873 992 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 4.07
4-HYDROXYHIPPURIC ACID MSI2B Regular 5.767 194.0456 [M-H]- 20 1.325 3707841 0.983 4-Hydroxyhippuric acid 2-[(4-hydroxyphenyl)formamido]acetic acid 4-Hydroxyhippuric acid HMDB0013678 HMDB C9H9NO4 ZMHLUFWWWPBTIU-UHFFFAOYSA-N OC(=O)CNC(=O)C1=CC=C(O)C=C1 687 0.951 895 939 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 7.53
PANTETHEINE MSI2B Regular 2.898 146.0819 [M-H-C5H9NOS]- 20 1.26 2193008 1 Pantetheine (2R)-2,4-dihydroxy-N-[3-keto-3-(2-mercaptoethylamino)propyl]-3,3-dimethyl-butyramide Pantetheine 439322 PubChem C11H22N2O4S ZNXZGRMVNNHPCA-VIFPVBQESA-N CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O 811 0.927 938 959 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.1
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER MSI2B Regular 6.16 553.1334 [M+Cl]- 20 0.496 3529398 0.976 Sibiricose A5 (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] ester 6326020 PubChem C22H30O14 ZPEADZHVGOCGKH-YQTDNFGYSA-N COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O 729 0.709 987 996 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 9.75
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID MSI2B Regular 6.988 229.0977 [M-H]- 20 2.072 5548996 0.965 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid HMDB0037942 HMDB C13H14N2O2 ZUPHXNBLQCSEIA-UHFFFAOYSA-N CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O 984 0.915 985 996 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 4.57
5-METHOXYURIDINE MSI2B Regular 3.924 273.0722 [M-H]- 20 1.955 3169516 0.594 5-methoxyuridine 5-methoxyuridine CHEBI:20601 ChEBI C10H14N2O7 ZXIATBNUWJBBGT-JXOAFFINSA-N COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O 861 0.93 919 942 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 6.45
METABOLITES_END
#END