#METABOLOMICS WORKBENCH anderbra_20230602_132127 DATATRACK_ID:4060 STUDY_ID:ST002977 ANALYSIS_ID:AN004890 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 CSH separations, mobile phase
CH:CHROMATOGRAPHY_SUMMARY A 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. CSH separations
CH:CHROMATOGRAPHY_SUMMARY utilized the following gradient: 0 min 0% B, 0-5 min 60% B; 5-13 min 99% B;
CH:CHROMATOGRAPHY_SUMMARY 13-17 min 99% B; 17-17.1 min 0% B; 17-20 min 0% B.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A 100% water; 10 mM ammonium acetate; 0.025% ammonium hydroxide (v/v)
CH:SOLVENT_B 100% methanol; 10 mM ammonium acetate; 0.025% ammonium hydroxide (v/v)
CH:FLOW_GRADIENT 0 min 0% B, 0-5 min 60% B; 5-13 min 99% B; 13-17 min 99% B; 17-17.1 min 0% B;
CH:FLOW_GRADIENT 17-20 min 0% B
CH:FLOW_RATE 0.45 mL/min
CH:COLUMN_TEMPERATURE 55
CH:WASHING_BUFFER 85:15 acetonitrile:water
#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 CSH_R3_Pre_FMT_Neg CSH_R3_Post_FMT_Neg CSH_R4_Pre_FMT_Neg CSH_R4_Post_FMT_Neg CSH_R7_Pre_FMT_Neg CSH_R7_Post_FMT_Neg CSH_R8_Pre_FMT_Neg CSH_R8_Post_FMT_Neg CSH_R9_Pre_FMT_Neg CSH_R9_Post_FMT_Neg CSH_R12_Pre_FMT_Neg CSH_R12_Post_FMT_Neg CSH_R13_Pre_FMT_Neg CSH_R13_Post_FMT_Neg CSH_R14_Pre_FMT_Neg CSH_R14_Post_FMT_Neg CSH_Blank_Neg_01 CSH_Blank_Neg_02 CSH_Blank_Neg_03
Factors Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | 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 2373484 4379167 229740768 3002751 2731140 1152644 848898 521382 2048773 2171596 3970647 2467333 625622 388492 820781 1844020 1637 1764.8 2034
TAURODEOXYCHOLIC ACID 634307520 3220952 170085024 16097839 146246992 238178544 8778138624 29644164 74561184 34546568 7758911 1122559 3138255104 4513799 7129125 4153976 138152 1764.8 141514
THREONINE 20786154 18010854 2077424 12891626 12095876 1839161 5772274 21396770 13139758 28925448 12110442 53208688 16080436 72968416 5025143 32045720 17961 19387 10968
SUCRALOSE 2351 2351 2351 2351 2351 2351 2351 31312432 2351 3751 187673600 2351 2351 2351 623741568 2351 2351 1764.8 2034
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 5767738368 6211216896 2536345088 146534704 15312045056 21109734 2425505024 3925973 7257243648 7856684032 5846249984 1531255552 18596388864 14990947328 10707048448 121018976 573572 385322 977228
TAUROCHENODEOXYCHOLIC ACID 661759168 2684118 80873696 40776700 433218208 36643180 5151060480 5747022 60531092 9093367 3807991 5923787 5324210176 14365725 1825291 972333 28604 16027 36248
CHOLESTEROL SULFATE 800838720 944100096 497919456 927573120 529274592 1380795008 519999744 1526411520 449951360 514021120 831125696 2163399424 495348160 426698528 503927904 807301952 577667 598029 30894
2-HYDROXYBUTANEDIOIC ACID 6329024 5623271 3533307 6860298 4187652 36897308 7089742 7114577 6102270 14474064 4444100 24383926 6751554 4787205 2257690 14464975 819785 842035 1525727
KETOLEUCINE 123073688 44341688 7114436 12962897 12596191 425385 1366872 16060295 1779723 3924441 14923235 127500160 2265396 720759 8121947 5181609 800558 1764.8 1155747
6-HYDROXYNICOTINIC ACID 1381354 1253982 87431632 58965300 5661914 7218421 4367777 6961449 20157928 43359692 1469729 20867868 16344787 6092235 1080663 20383954 61207 57484 89108
N-ACETYLTYROSINE 784815 180027 377258 75852688 1362021 1420472 943794 4472348 383876 2362189 325488 1907461 579462 370126 312342 2778521 60452 18590 14675
N-ACETYL-D-PHENYLALANINE 7754238 8313528 8007142 11737009 87707936 18144324 37071000 74726344 26508800 31986172 5364555 14849896 51368040 65909404 152284400 19639332 4541 18067 33530
(1R,2R,3R,4R,5R,6R)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL 223321568 353231040 6215489 1416250 9485843 5172393 27240690 47176504 8937605 2631145 6376514 8658480 1394721 2435453 49421504 35198908 24399 114744 43956
(2R)-2-AMINOBUTANEDIOIC ACID 6205447 18953030 4518452 4706132 11854845 49943372 2768961 3358861 3703696 8720087 2623079 55567600 41242000 39141312 2642502 26753528 32647 72139 34750
N-METHYL-7H-PURIN-6-AMINE 875408 388994 196927 1401535 241032 813609 566312 842189 272842 1804214 321688 3640399 141273 137879 712193 3791855 5645 17241 3867
PHENYLALANINE 21213580 15170711 6512072 14719650 241669616 22659662 77202336 12920148 56693452 17696458 12735716 43369824 220464560 87725664 272602112 24572260 259930 360855 143485
CREATINE 7746015 23898200 22078742 65139 20835540 38521 16318555 293043 7266625 884907 36518788 49157 33316872 18982760 35208520 15054 2381 2343 2034
SUCROSE 269408608 203211904 3383084 252307 66880568 2947890 34715660 20935992 9248142 8100848 18980770 6651805 4634958 8949925 61105484 54003388 24823 13039 2353
GLY-LEU 32540654 10273293 6652594 10178173 8887888 27092820 1773775 7200824 5544737 17774280 4171831 19476230 24299040 55368656 8259047 84516744 15762 34125 2367
URIDINE 6294402 7096263 365880 15691942 554389 140576048 291142 17257772 1054478 76922992 193363 61007124 7362891 42122968 1003585 135655472 2216 2329 2599
PINITOL 15130585 6695431 1138713 186718 703934 126395 7425424 26446268 660550 359624 226837 59367944 93721 438285 190973456 988385 33386 6766 21512
N-ACETYL-D-TRYPTOPHAN 97569200 95470896 38622896 99608168 54194548 127467480 21020272 60488648 42626056 121118568 61387668 230831696 50935984 401695264 39178280 143014512 16827 7868 3598
1-(2-METHYL-3-SULFONIO-PROPANOYL)PYRROLIDINE-2-CARBOXYLATE 706108 8746544 801244 10032936 841701 25024078 70283 6548981 1368119 5234497 398576 28695978 125274 1559275 127812 3849874 74206 40734 57096
GALACTITOL 146208320 109702296 3775023 1628699 29043060 1223918 45295928 4288875 22452084 2967917 32900020 1262912 10906499 10310963 37096280 1391524 225402 39030 11979
XANTHURENIC ACID 943250 552832 1006195 993093 1730777 90062 1478728 479944 1571889 1887582 69418 399734 3649638 423279 1467167 1202678 66094 164533 31582
METHIONINE 54855500 42931836 13741750 43640516 177131824 12985184 3297664 29628876 11388829 49569748 24410974 126750928 19384902 194725296 226562848 65683988 30735 10431 7517
OXOADIPIC ACID 2495879 502401 5134586 1269652 11078176 6526839 306965 13162635 7311271 1837330 1625499 3602325 103517 232949 20352 476168 73820 72336 59868
2-AMINO-3-[(CARBOXYMETHYL)SULFANYL]PROPANOIC ACID 176550 161420 1234822 3212039 3071199 1869193 924881 5328859 899492 7202761 2141791 329924 350292 2582960 4474254 6821271 1637 1764.8 2034
1-METHYLADENOSINE 2715533 512173 574162 272952 256572 553102 704444 117522 629812 120119 1630324 160908 398658 1769069 2026096 359431 2230 1902 2294
GLYCOURSODEOXYCHOLIC ACID 9386015 5899346 2682850 2012921 670044 1227011 7955142 2575239 8919920 16395048 207427488 6164349 9463554 568462 125110152 7730950 18077 169415 2034
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID 130253304 57555296 502087904 1191553 21516788 61480696 24192566 1191553 14672703 57207116 70935752 42617096 20837642 13980032 36271608 39181060 1637 1764.8 2034
QUINOLINIC ACID 22008802 16412619 9886924 4920317 10473754 43772576 1994676 6977258 12268329 65198692 10073118 49993052 8645524 22854744 10256110 48727420 159237 1764.8 2034
(2S)-1-ACETYLPYRROLIDINE-2-CARBOXYLIC ACID 10104510 4207424 16374199 10533840 669065 50668928 4741744 28743648 50403160 19487188 36958984 29920948 5092596 16749085 4728786 182494 231379 488736 2117652
3-INDOLEPROPIONIC ACID 68460 44983 609277 3852218 60489 6365915 178218 10076573 6719417 29309422 33787780 5976679 306419 17510158 78976 16532606 15718 43142 4948
CIS-ACONITIC ACID 3609372 2514136 2163745 1870097 12332247 12868665 10706687 4710948 2556364 13921358 3964194 3157671 52378008 15430949 4665286 10136763 572292 546932 2076541
KYNURENIC ACID 15821808 25647532 12147524 29132602 26885082 25918032 22978752 30977562 21966302 26572448 44863556 31520486 17306574 10551800 16619438 20493708 10696 3037 2361
PENTANE-1,2,3,4,5-PENTOL 109374560 81009256 4487588 16208081 7650631 25466038 4398901 16932506 4385618 29581356 10420657 77752432 16035124 12590012 23624966 61019620 558279 88534 2034
FORMONONETIN 52045 52045 23893250 22085496 303006 478518 57736 392476 193992 607716 741612 52045 52045 52045 2011810 52045 1637 1764.8 2034
METHYL BETA-D-GALACTOSIDE 1909710 3167547 1607085 7468739 33485068 6362532 24621766 24296466 2175787 17878504 1063647 1045968 13840028 3461425 173825792 632274 9447 13811 25055
1-(4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)-5-METHYL-PYRIMIDINE-2,4-QUINONE 43906676 11646752 8524799 32495522 493194 146105136 2231673 288813088 7128818 177074752 8999208 152789392 780547 10521993 4165333 458488416 65689 40625 28001
GLUTARIC ACID 9948019 13584044 11089859 29164054 67494280 81936872 49892644 33928472 5494296 17957844 17083560 47589412 44765908 19487696 76389168 18131246 161699 285058 158003
ALPHA-N-PHENYLACETYLGLUTAMINE 179105760 178765 26359116 36367704 251096672 343916 174023776 175638240 878284 639497 1119302 658601 105773232 1522619 791451 228654 2549 576 2034
SYRINGIC ACID 1653562 1430030 5304761 4668406 4832257 1520661 3407688 431269 5234446 1570438 5702890 2137142 978269 7115481 9241829 1213226 31967 28073 2469
PENCICLOVIR 286652 53441 648119 756047 576893 155672 254956 3269253 217411 948569 605092 1339976 25403 1148458 209627 26087 2112 1764.8 2034
LEVULINIC ACID 7698921 5432913 1090095 3282775 1095044 1793726 2423557 3135561 1417588 3425043 951754 4518887 1298487 974347 1943451 4853303 1637 926660 2763835
THREONIC ACID 2782359 2758488 10139581 7836387 34675148 17353104 32486954 6127085 9951506 17329506 9871599 14850537 61345808 14620512 3294808 31100204 12708 683805 34093
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID 81561304 133952128 275751 57534348 1179854208 32927524 216990848 64198000 982604 90597304 79204624 176049520 66636816 192828 1246075136 22647246 32478 18073 40385
SHIKIMIC ACID 18998428 56007896 35139048 6793339 18721818 40777184 76574888 27241836 69606592 12217499 23740216 24040240 50112992 6031247 1671798656 4237976 44322 101145 185340
HYDROCHLOROTHIAZIDE 15972 73754 9153 9153 176980224 609561152 402918 22954 9153 9153 9153 9153 9153 9153 396954 9153 1637 1764.8 2034
SUCCINIC ACID 32940308 25545068 40956604 13702622 144614272 130205752 8537245 20197328 3951753 11541845 5522305 119423344 75366624 2263069440 6516069 458457600 735933 3300359 393268
TEREPHTHALIC ACID 1735584 2062916 2523617 10429077 5706403 14775030 21026126 34835264 4346458 5680717 17458976 40559960 3597899 446907104 8355260 39464312 384508 396162 1115232
INDOLE-3-CARBOXYLIC ACID 857724 603292 635591 1293635 6090700 1834936 1460242 6065081 578807 1463116 1442720 2335997 1562632 1410111 992899 859456 39091 37981 76410
OXOGLUTARIC ACID 15813002 8922178 1539188 1566512 4624231 2155101 4795696 5080945 2876315 8437143 4514247 35605272 1980965 435753 687855 4452915 78023 77165 91758
CITRIC ACID 25960 11618 6004348 193334 31089478 10940 85022 10274009 121825 54327 416134 153854 4296112 1053442 104739 127982 38975 849484 58691
DEOXYCHOLIC ACID 34206076 288186048 18709840 6727349248 12424115 5494860288 50527676 859199552 1662767232 48804536 3507457 30080030720 98956560 14273702912 3558089984 9330254848 3925505 13294283 9745138
APIGENIN 1804128 11458533 207720144 722113 158035600 484088 63709044 405293 64625100 2625190 355467520 308083 2378206 63199568 1931739904 10304280 91874 1764.8 3762
CARGLUMIC ACID 611139 245810 1148586 33037718 1003889 464793 1035350 416965 2929838 457721 888598 614898 2805243 7961036 766838 427920 39765 26065 149125
UROCANIC ACID 2930343 2417328 299335 3595635 7093057 2477110 22493748 5474585 6661062 2918560 187688 353297 11731858 108852 14406028 261132 44945 25192 55039
ITACONIC ACID 23080766 21457864 3198588 5503889 150259584 52513136 16825030 36926460 1475849 40658844 5603228 37979120 209558208 37038796 23739106 38680864 186375 140388 219921
LEUCINIC ACID 111703216 131917 93522456 720911 515266784 766229 28905114 2032512 478137 565386 71738992 14458307 184933472 841840 561474368 3535152 101256 1764.8 2034
PYRIDOXINE 20149976 296464 526493056 4780614 140026944 575268 464259 24729 94071320 11047453 2543446 7646610 65358660 60845108 73570 5821701 2532 2197 7393
TRAUMATIC ACID 1499682 1992175 1384263 108903872 963475 12018381 934104 81644448 1497539 3265523 1815632 12287285 397324 1764653 3481779 5523248 11972 97372 97596
DHA 1180844544 2111411200 17193191424 1921092096 4746583552 3097382656 975209152 308395296 1448409344 82168880 2590204160 222137072 6031606272 477091776 933708032 9416866 13090 27985 43626
CORTISONE 113891 4474576 826357 1187771 2056206 808646 2674481 3529414 1278913 211952 3863566 1509691 300625 359164 5368659 447524 1637 1764.8 2034
DEOXYURIDINE 23018954 5455727 5667469 26294494 548797 79024688 1196851 132427144 6815179 80564608 3249607 69083208 983848 1823647 2228086 196259968 40051 36822 2171
VANCOMYCIN 1091693 2179027 3780676 1091693 4985645 1091693 11473920 1091693 1604562 1091693 5638391 1091693 9039170 1091693 30963786 1091693 1637 1764.8 2034
ANSERINE 1559649 117688 794373 1529965 879165 976671 1380631 1890135 1800325 566465 619521 3352904 12476284 121900040 674610 3736365 2589 1764.8 2029
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOL 2788565 1822815 5850 13658 9936 6378 14359 596651 32417 100368 25356 32901 22473 2501 99537 11950 15354 1764.8 2501
2-HYDROXY-3-METHYLBUTANOIC ACID 1584117 2293884 547310 3044090 2206485 2319277 3984312 1650176 1745210 2963581 1612055 1278029 1328223 4093718 1633918 1717934 379106 633025 648920
GUANOSINE 4299851 2413064 253874 5563540 102780 19528874 34768 2671230 228499 11767758 214971 8239942 5699852 2360688 44909 12085191 1637 1764.8 2034
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL 435229 272400 83685 14595 75400 9083104 299663 59720 335829 527498 297491 2608902 3650681 1721001 188152 161432 1637 1764.8 2034
N-ACETYLASPARTIC ACID 7263279 957000 407189 1862767 1743161 26816934 5464211 2082385 429026 8811957 72043920 30601696 11515220 215244384 1196014 1271871 64016 24094 46424
TYROSINE 5345693 5664140 6018859 8695858 48836192 10407489 1260612 4753972 3415498 2778646 3453463 10373863 3515018 10963296 66818360 4658499 17169 51234 148806
PSEUDOURIDINE 6623800 1716325 951762 2523987 2556232 8425877 2661393 5632002 2154277 3724216 1770321 5700007 529639 4832276 3046496 4594995 2959 1764.8 2599
NICOTINIC ACID 26887016 13894265 9868523 4957389 10208389 36707344 550260 2530823 10827683 59312004 8014584 46780000 7487082 19260284 8908064 41025272 63914 3464276 649928
(2S)-2-FORMAMIDO-4-(METHYLSULFANYL)BUTANOIC ACID 9547322 8698653 7928069 6799589 59142460 1077807 3153893 3619470 1060282 10791445 2931846 13204667 9771423 27081424 7109712 11977617 14260 9948 19500
BETA-AMINOISOBUTYRIC-ACID 39247756 30644750 46972900 15254798 164212624 156252288 9308761 23421266 4924544 12616007 6564787 133742000 93540896 2597979648 7486041 508161984 907088 4272710 423751
TRYPTOPHAN 94846448 90256752 35735036 94969592 49200660 121306600 20633264 57722684 37895048 110470064 58768472 225992336 48700500 401811008 36076552 132405008 15594 2208 3120
3-(3-HYDROXYPHENYL)PROPANOIC ACID 328302 216399 7919 40503 5095649 9679411 66702 1636251 64827 33427514 119296 9456926 394719 297797 3726318 3636392 1637 1764.8 2034
GLYCOCHOLIC ACID 216473 603279 663335 21461110 116625 743405 3957203456 7105562 556842 37036 40906977280 5934115 326595 404227 14178294784 6656009 35672 27587 27949
GLUCONIC ACID 10688228 41792620 5498284 3704664 50876364 57807548 67676984 24598912 31996052 58760968 37829208 46256364 33029158 21893292 9577708 41829516 80218 52208 25912
CITRULLINE 32174624 59868812 1787003 13212908 17888168 71635368 6711030 21622792 8558260 16912764 11198032 52797280 283205984 22407068 8793206 41325812 1637 277 1027
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 30568 30568 166712512 101282040 30568 30568 239309 780594 30568 31377 63616 30568 30568 153013 30568 59960 1637 1764.8 2034
CHENODEOXYCHOLIC ACID 8084694 1827052 59387016 637952896 57387900 476159424 4222459 16863152 45847 25437 231637632 6030121472 253211 2258423808 309982 1083758464 1637 1764.8 2034
(3S,4R,5R)-1,4,5,6-TETRAHYDROXY-3-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-ONE 536417312 100860424 23837926 141849 2296708 244661 305155 132570 106770168 133624 17429486 1671473 138735 24502162 1121787 1347609 245679 1764.8 102873
LITHOCHOLIC ACID 1193610 21010342 12043770 1870350208 2132611 3227731456 1363379 1342534400 13347056 4921807 7566814 11224344576 26082840 1610878976 3326379 692840064 546819 27419 520039
(2S,3R,4S,5R)-OXANE-2,3,4,5-TETROL 94204176 19364794 3355294 5805349 781099 18254610 10303374 10894337 5692677 24764302 3666638 31969490 13781945 12840896 2830184 32445542 86208 294905 15598
GLY-VAL 13847704 6259080 14746079 3228254 6293668 25405104 1260691 2065447 3739368 21696762 4162689 41098924 16818508 26800396 2596478 35651108 2930 2908 4671
DODECANEDIOIC ACID 76063 176393 52744 19161524 449751 450151 123000 257409 220875 335997 31049 684534 69366 8396 257352 128574 40822 42330 91035
GENISTEIN 2743473 11601287 37009072 1238324 160315104 1760846 3896452 408085 123247032 4106551 361258688 109255664 2504988 2244595 1947107712 10560525 91874 1764.8 77422
CYTIDINE 872118 280866 165916 737403 57527 5519117 213220 594202 289826 9121607 63696 3588063 238822 3672822 106775 12977971 2193 1764.8 2034
ETHYLMALONIC ACID 8765107 12021726 9233131 24944064 58093900 60929728 44246868 30139884 5692677 5301358 3999961 40467296 37143752 16669709 64224424 5774587 86208 294905 16288
PHENYLACETYLGLYCINE 13702 18271 16847 31557 68827 37399 88774 335643 251397 213415 10904 13972 1030265 10675 8192 5982 3003 1764.8 2034
4-ACETAMIDOBUTANOIC ACID 3260879 2216444 6984154 4277279 3521605 2766906 5337920 13867008 2862827 4942332 2871784 4391317 40867496 2837274 3039774 9082521 195574 88919 112796
2-HYDROXY-3-PHENYLPROPANOIC ACID 89342432 60378236 17405912 8712689 1367228544 15198626 243734160 14464465 171027040 7944508 56466008 92998016 378369760 109704216 1167519488 25359222 1637 1764.8 17682
TAUROCHOLIC ACID 661759168 2684118 80873696 40776700 433218208 36643180 5151060480 5747022 60531092 9093367 9664660 703148 5324210176 16853758 1811758 972333 28604 16027 36614
GLUTAMIC ACID 82464504 80153688 15140232 16856038 783130368 462310912 8417757 42166796 13427983 79031600 13364984 351781120 124101864 771504320 7160302 105003424 17017 30428 23037
PIMELIC ACID 2363055 10404066 666348 1588104 2648537344 2300105 7274432000 7874972 2040434048 12667456 1510744 10106338 32619702 37213888 851123 24395904 2776111 1764.8 2034
ADIPIC ACID 7880059 3985119 1712511 7003972 1877022 32541102 3642749 88576032 3820610 9228875 10099773 65727596 1205224 3617715 940101 5487997 150702 125321 209516
AMINOSALICYLIC ACID 2071363 12869299 977386 756546 6585616 970729 1529173 15559751 1745733 25310408 3281153 4336421 472470 180587 19803792 3158599 39540 1764.8 37591
N-ACETYLLEUCINE 1675091 2118379 8744946 3464871 96462088 29065448 4784151 14722167 7386394 2609759 3299900 2768139 17322776 5023168 197482592 3258994 82862 33287 27577
METHYLSUCCINIC ACID 8765107 12563086 10351727 26296380 62611208 73475792 44201448 30139884 4894455 15816029 15392014 42609652 41969904 17215220 73694008 18143766 291710 287699 158104
PHTHALIC ACID 1735584 2062916 2523617 10429077 5706403 14775030 21026126 34835264 4346458 5680717 17458976 40559960 3597899 446907104 8355260 39464312 384508 396162 1115232
TAURINE 166847728 1823512 117514392 2073638 519891904 1830578 80034712 9761363 245577152 91291200 12481043 13667565 194800208 137859360 2008256 6421657 5526 4069 5324
FAMOTIDINE 4984042 71771408 60824 195706 20662 2094 2094 12582 102305 2094 2094 2094 2094 75503 7054803 7374514 1637 2094 2034
2-ACETAMIDO-4-(METHYLSULFANYL)BUTANOIC ACID 13885616 24461724 10367593 10166453 55573668 3546301 7503033 21076468 6134746 11446196 3059947 22843336 16464334 140688192 23199628 27908134 10920 4646 2771
SALICYLIC ACID 1355379 610925 399665 2806790 345821 4862157 1145894 52632912 2152568 11706504 681451 388451 1846362 526369472 1089836 955878 100638 1764.8 70878
2-METHYLHIPPURIC ACID 2059051 2708157 3830838 7908760 21077274 19620094 1446429 26698102 1160434 7988627 259933 8242354 27620530 1517945 26308438 5485529 35738 74231 17149
PROTOCATECHUIC ACID 423418 1536847 8943544 15956721 17799008 2862338 7008318 3752050 4216623 1997386 1955811 2193569 54752240 3262482 2280730 2697179 46116 48366 50866
THEOPHYLLINE 7610603 959397 1390129 822557 392253 5793870 1069381 137289264 1200012 18967676 131323 1657494 55362 624938 1911119 3149725 30963 37668 23778
LUMICHROME 113553 1141106 800721 1366489344 594539 85188 76234 552640 141751 2556 167488 1303457 52307 441069 236639 214490 3611 1764.8 2556
DAIDZEIN 9162 5352 5006869 62378 274198816 237961 13503 2396 3560658 524882 7657 2396 25029 217499 311111 2396 1637 1764.8 2396
ISOVALERYLGLYCINE 1537483 4377930 3004527 5386986 36977520 9206321 4206423 33813964 6654129 3227899 1826978 10681300 51635544 4200388 9411463 3606965 80542 1764.8 48350
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONE 13112731 4893269 28010660 8898888 8098252 190360496 20262478 92409480 781187 26785472 270712 47700568 6971465 4852575 17774 46156772 2948 2619 934
N-(2-HYDROXYPHENYL)ACETAMIDE 1179185 213341 185844 153936 436592 8400772 453447 4355314 373092 4913269 123122 964295 38070 17237848 4258049 2071632 35126 336839 387898
2-HYDOXYBUTYRIC ACID 7840287 11997224 115878592 799312 20012722 3742010 4670927 3721178 5972252 24812152 20826342 2657379 36273908 24784604 21150910 4127703 225186 1764.8 61583
9-HYDROXY-NONANOIC ACID 584133 119510 97824 52514 447306 47579 145330 700609 15397 427026 225022 107903 107409 68480 468946 394363 208592 27925 264463
SULFOACETIC ACID 3974949 267870 5391750 2657835 2676991 2028925 3576891 1832666 4371411 4368132 1676996 1213697 2107575 1383012 416569 2173991 69195 55305 23380
2-HYDROXY-1-[(3R,5S,8S,10S,11S,13S,14S,17R)-3,11,17-TRIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE 2495457 60559692 33021740 3882728 7798494 2292036 2765075 2887163 11259820 3020437 80440576 6950957 377736 6520582 88733688 205423 1637 1764.8 2034
2,3-DIHYDROXY-2-METHYLBUTANOIC ACID 13627090 14693354 7675892 3225683 365076928 49190904 179796896 10050283 416145536 75401040 25002104 7110304 61092300 186082352 52467320 6560980 1637 28488 71224
(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 6323511 1080419 64178772 4738 109783 416709 4146431 21935 276548352 65771644 1079240 62311 4871 1641 8989612 1641 1637 4099 1641
L-TYROSYL-L-LEUCINE 3449419 1389086 1080037 5134941 1427136 4381027 2273456 8045380 1519819 6445352 2150445 6070747 2085483 8626577 1167908 7353434 1637 1764.8 2267
METHYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE 374744 274459 5698341 1975035 2491756 1022852 491622 791082 355090 654380 289633 812421 487875 791295 313809 1968776 24571 61022 31001
(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 24189238 39218980 125233 402117 306320 161076 1946284 3203286 207313 157900 1531510 554235 30928 81343 7651720 5321445 3488 1764.8 2034
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACID 1543634 11227375 379922 24529458 70255 26767968 69535 1064245 122566 3478028 81330544 18877824 33112 4260338 17986712 11030865 31648 7153 3441
(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 618035968 293121472 25338842 1734379 43734600 40951260 130484528 19175314 60525992 69399640 92491896 112844096 20163654 2840631 122612888 60556912 157958 1764.8 64480
L-ISOLEUCYL-L-ISOLEUCINE 654536 2096 2096 2096 33977 237362 2096 2096 82951 3631896 257813 408148 50754 12959122 2096 550902 3284 2096 2034
2-HYDROXY-2-(PROPAN-2-YL)BUTANEDIOIC ACID 17484448 53180036 35108364 6040409 18038194 36418596 70977672 25170690 65551856 88630616 22353478 23078188 20459676 5518581 1750128256 4557207 46067 39629 189794
(2S,3R)-3-HYDROXYPYRROLIDINIUM-2-CARBOXYLATE 1322721 27964646 1243284 3348493 16650456 1493906 5638835 8447064 4331293 5291164 1935098 2457588 9282672 6997062 11976414 5321358 54753 22136 16383
1-(DIMETHYLCARBAMOYL)NIPECOTIC ACID 1343528 475029 782183 14112735 1551189 1609140 1723722 8074340 868453 909201 1340480 5773553 232524 1030243 284708 651967 19762 25114 39596
THR VAL LEU 3419881 1122920 905786 8005489 211381 7439469 1737689 6823236 807496 8345525 1862532 7304320 3405136 10603124 940731 16869302 2492 2392 7982
(1S,3R,4R,5R)-1,3,4-TRIHYDROXY-5-[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYLOXY]CYCLOHEXANECARBOXYLIC ACID 3129457 121991 81385768 237569 61736648 58557 2001661 1376928 4948115 456718 13802170 1348083 476921 203164 7377193 109104 1637 1764.8 2034
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE 210582176 111031840 38258208 264594864 22843470 535510944 12741286 135705120 19126780 71026024 340955488 189368544 5737410 82753248 7532962 163337488 4142872 2577700 3702946
3-BROMO-2-CHLORO-6-FLUORO-BENZOIC ACID 1430 1430 1430 1430 3241691 613380 1430 12915076 1430 1430 1430 10177 4850 1430 1430 1430 2045 1764.8 2034
L-THREONYL-L-LEUCINE 16510346 3933183 10499755 19769968 3787451 14817114 3123732 5855156 3455932 68133368 17228284 15627756 17534168 77781920 2914358 32282586 17188 5886 13889
2-(2-FORMYL-4-METHOXY-PHENOXY)ACETIC ACID 778582 577896 117642248 255681 20882456 852903 2969659 65348 7649826 3944089 87934 45765 5487809 2563639 11861 92360 43844 11378 112510
3,5-DIOXO-4-PROPANOYLCYCLOHEXANECARBOXYLIC ACID 561757 161338 1670515 436050 373002 221874 7503107 14527038 11431750 5958329 56535 767080 32109 110112 478916 59518 1637 1764.8 2034
3-PHENOXYPROPANOIC ACID 137756 946261 776152 387483 1995797 543221 143628 778773 611088 137926 42664 179183 380547264 165220 167410 100103 1637 1764.8 10464
METHYL VANILLATE 121558 167702 2396486 281124 3491019 121558 2664203 237334 955044 304194 121558 121558 1979293 522858 121558 121558 1637 1764.8 2034
2,4-DICHLORO-5-(DIMETHYLSULFAMOYL)BENZOIC ACID 2358 2358 2358 2358 4028587 55825336 2358 2358 2358 2358 2358 2358 2358 3207 5804 2358 1637 1764.8 2358
L-PHENYLALANYL-L-ASPARAGINE 318255 1044401 6232970 19696760 250437 288035 107441 625518 728735 461086 70247 278271 833793 7002537 392874 1772233 2638 2479 2034
4-HYDROXY-8-METHOXYQUINOLINE-2-CARBOXYLIC ACID 621197 556651 2782600 1401087 916849 1038798 1281516 629985 588239 1031864 3165693 1129768 554615 772639 1424600 644819 3213 6131 2034
1,3,7-TRIMETHYLURIC ACID 8106240 7643948 3889092 9927558 441677 102077 8434935 52075556 3674571 876568 3735077 7910817 190058 90743 32133620 319978 108275 272335 99853
5-(BETA-D-GLUCOPYRANOSYLOXY)-2-HYDROXYBENZOIC ACID 3873943 226572 141804 434171 20125896 2613066 26862958 3157884 16776972 2782731 50614884 6345149 2132215 358856 3137780 315162 2290 1764.8 2034
ETHANESULFONIC ACID 2447 305316 17993088 34713212 841855 1269444 146772 595130 29261862 294162112 437997 1182084 197314 933542 5654572 11399503 1637 1764.8 2447
PICEATANNOL 5709376 15705184 414788 230167 667930 551383 44923 173550 1108761 727337 299871 630164 4622 9168 179349 282327 1637 1764.8 2034
L-TYROSYL-L-PHENYLALANINE 504018 250534 148541 9887 230686 19622 63031 323138 361344 2048396 694503 543300 819356 9750956 12567 565094 274 260 2034
(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 562938 206094 1172139 297000 1111986 425699 5711630 934684 3062770 72292 4949211 14681 3730087 262839 4503288 591704 1637 1764.8 2034
FAHFA 3:0/20:0 277961 801832 408594 125940 1150458 289366 1201228 77682 708897 1478873 923881 1593222 1153050 353404 2140076 3930795 7624821 3332214 1082086
(3S,6S)-3-(4-HYDROXYBENZYL)-6-METHYLOL-PIPERAZINE-2,5-QUINONE 164161 289713 1109158 1828695 534338 2276744 3720527 2314029 1533651 875465 1274117 808848 442283 286125 498580 411649 2452 2230 2034
3-(2-HYDROXYPHENYL)PROPANOIC ACID 246460 151497 522862 81893 182698 141683 2302442 12937824 2044152 1913233 110967 202825 186500 5674 232069 205374 27862 1764.8 6424
L-THREONYL-L-VALINE 25282522 7278217 10223267 39592644 508051 35896308 4744387 10844482 7129272 88676160 19086234 53777456 51132028 76465832 8345995 55337980 8707 4784 7660
1,1-DIKETO-1,2-THIAZOLIDINE-3-CARBOXYLIC ACID 324951 95041 49136 6349 54826 545240 121264 5836 70112 7406 286888 8195 1287783 54195 1048966 5836 1637 1764.8 2034
DEOXYCYTIDINE 7566669 287550 230793 70411 7499526 173075 19070086 706489 5490789 567946 8114607 266622 5391858 1047297 1344590 668287 1637 1764.8 2034
4-OXO-HEXANOIC ACID 103777520 28919660 6719185 14693158 10402096 444121 1366872 16060295 1342982 3924441 14923235 127500160 2265396 510300 8121947 5181609 747839 1764.8 718277
COPROCHOLIC ACID 16179506 13994251 9128524 54770836 4274215 76556136 493857 8562654 18088706 9813900 365831168 266173712 18548186 146485936 66478996 27177548 4264 6426 12323
PA 16:0_22:4 64225580 33872920 65984964 44297376 18502210 12763216 80584488 68794592 44759200 2714565 21204724 28222684 42188360 60876548 27771504 104384424 21415048 163481136 93329952
SULFURIC ACID [4-(7-HYDROXY-4-OXO-1-BENZOPYRAN-3-YL)PHENYL] ESTER 257414 89355 40899 6593 31293638 237961 599933 6593 24067664 1904113 14397 6593 150530 47699 687273 11878 1637 1764.8 2034
12-KETODEOXYCHOLIC ACID 1540628 4013826 62357836 943668672 1135583 391224544 1168241 28072532 3272298 79979048 470612 2258269184 1979782 85815432 2157873 994925696 125453 93317 56344
(1S,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID 1210159 293262 3354854 113245 612398 3254456 10187167 6999285 31605418 3611280 185853 157712 21675 1229120 149693 230599 1637 1764.8 2034
3-HYDROXY-4,5-DIMETHOXY-BENZOIC ACID (3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL) ESTER 2794568 129853 86688 5927 7992946 11951 89454 7329 30602648 195663 5927 5927 214949 176795 5927 5927 1637 1764.8 2034
2-(ETHYLTHIO)-6-METHOXY-1H-BENZIMIDAZOLE 6323909 4690326 10218 38487 5991462 104646 5462 119123 905939 16656 110591 3997 2121 708265 11367378 60404 1637 1764.8 846
DEHYDROEPIANDROSTERONE SULFATE 4411368960 2510369536 150523008 1187074 1789833984 283898 52310296 248207 1708301 51283552 393359392 18016425984 8334593 806345728 518392576 8719291392 279375 11366 147445
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACID 43537 43537 43537 43537 43537 43537 43537 43537 43537 43537 43537 43537 43537 43537 43537 43537 1637 1764.8 46810
ISOBUTYRYLGLYCINE 1279017 16706249 807773 3239684 6049195 6430634 5690846 15319412 7140558 7775001 1841105 6132806 103801632 20046418 6919976 3294961 134120 54027 188865
(2S)-3-(4-HYDROXYPHENYL)-2-[[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]AMINO]PROPIONIC ACID 1325665 213926 2899866 1171870 6230222 755795 449381 723291 886108 29705 2088315 1433924 14429 1947233 63858964 135885 1637 908 2034
(2S)-3-(ALPHA-D-GALACTOPYRANOSYLOXY)PROPANE-1,2-DIYL DIHEXADECANOATE 796177 1611074 4696152 334323 1525412 1931779 5679236 709049 506477 4225063 2198718 1762877 2380821 3006591 959937 2745912 1637 1764.8 2034
1-FORMYLPROLINE 7461432 20732546 2461451 1037422 4890870 1061345 6932198 14722435 1160602 8498456 1432007 10840205 1439145 2651725 1923595 9221286 62105 1764.8 531713
2-CARBAMOYLNICOTINIC ACID 27152 65986 5132902 4885554 1616003 132229 484404 1522985 30939316 25752106 409635 330966 639777 139209 79568 76099 18528 5848 15520
FAHFA 3:0/24:1 685628 734580 217669920 17551412 1519458 2268646 522008 2727523 374840 2306194 1243901 3669569 318845 676655 2527083 8172 1637 1764.8 2034
PREGNENOLONE SULFATE 12474640 17489478 3485854 30328216 6071880 198776 12069326 9397793 21807460 23907940 40329024 52047496 1425202 45707 24009276 60763612 4354 1764.8 2034
(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 595223360 288291456 4224483 2029351 20351720 1825134 129263976 10465422 13806153 78428480 22780642 61198100 3202244 14248674 95970888 20407484 196864 1764.8 104709
BETA-GENTIOBIOSE 1000697 892045 263344 26768 29467 56299 169459 32410 221791 251376 252232 209538 529337 103146 179565 564999 39941 45840 31735
3,6-BIS(4-HYDROXY-3-METHOXYPHENYL)-HEXAHYDROFURO[3,4-C]FURAN-1,4-DIONE 152064 242218 2068276 341898 1866520 1276458 2150091 308571 755239 257631 1510048 254276 490663 380550 2239411 4026998 1637 1764.8 2034
(Z)-9,12,13-TRIHYDROXYOCTADEC-15-ENOIC ACID 11008826 2582133 92816352 90527440 28826660 159998704 18915618 82998568 34779548 47123736 92438280 134373152 14804178 53418556 58652684 94212504 57785 22616 32618
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID 8653319 1527109 8461467 1674838 18382206 5900289 27374190 4872949 14426672 9715537 22034192 6217104 1725948 20914214 3764110 4502645 24486 14573 5364
5-(2-CARBOXY-3-HYDROXY-5-METHOXY-PHENYL)-6-KETO-4-METHYL-PYRAN-2-CARBOXYLIC ACID 1806911 169578 36827672 7905 7905 34720 21652862 7905 106923136 3116643 7905 7905 7905 7905 1145307 282261 1637 7905 18915
5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-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-CHROMONE 779682 980699 1358347 2523865 6321221 62960696 2209091 2664833 530014 2739538 618129 5102510 793272 13470355 740637 15578980 24172 13091 80903
(2S)-2-[[(2S)-2-AMINO-4-METHYL-PENTANOYL]AMINO]SUCCINIC ACID 3237180 76202 1354023 2610006 1713126 400642 2695852 1980000 995451 1250183 1354024 312729 572384 410738 2291163 1031341 1637 1764.8 239
2-ACETAMIDO-2-DEOXY-D-GALACTITOL 178074256 201037696 79436008 1552754 67299184 1106321 117109304 4652041 35220708 3678586 141988928 6319054 48819404 5223220 115292384 2257120 133044 107729 23408
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACID 123148272 6796909 91049288 292268416 332521 298641856 3887029 16787558 724588288 1910184 765956736 1266474752 3049570 80700624 1105814912 201690704 51045 51956 38569
L-TRYPTOPHYL-L-PROLINE 7045228 8576732 7583510 255573 11440803 4652555 4786118 1988993 8913928 7032468 4154527 4608081 3977131 55097700 13412258 5381626 1637 1764.8 2034
3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID 81588840 139916480 48740764 58035136 1181829888 32261482 231710080 66430040 373080032 99192672 83235280 183935888 67478040 94755616 1274146688 22577946 13920 17990 79016
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID 19178711040 12021349376 60134248448 58222661632 19193292800 50585460736 42997792768 8652365824 18513117184 7034733568 45548736512 14041980928 74000285696 44508303360 54527111168 17845817344 1637 1764.8 2253227
VANYLGLYCOL 500630 222345 418066 783211 402087 131236 918821 852240 568072 737491 591951 210387 46875 488545 644847 168484 470940 22547 54857
4-(1-BUTYLHEPTYL)BESYLIC ACID 345411200 720837440 12609942528 4200791808 2584303104 45824606208 7329517568 2923849472 81764928 40182468 73739616 5886793216 2963623936 1952191488 13596330 75056952 262988 808036 139682
GLYCYL-L-PHENYLALANYL-L-PHENYLALANINE 1233044 247754 212217 808629 1829433 961451 920184 2068641 444208 2899589 899858 1250436 811243 5856802 1880129 2163112 2660 1764.8 2263
2-BENZOYLBENZOIC ACID 63096764 570768 132252 245092 148677 285976 778310 1514050 395675 26186 12930 43968 35404 66734 15299 1077 1637 1764.8 6579
1-OXIDOPYRIDIN-1-IUM-2-CARBOXYLIC ACID 776337 1462211 11998520 9499030 14809920 15499142 7184343 1041533 15991554 1645591 12761936 12215229 14390581 4787907 3632768 4236709 31254 7998 37432
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID 48329 1841926 1661063 595375 1330900 257489 2652919 587620 2786445 1008268 741968 524405 138973 661127 1673306 1772874 10782 12409 5304
5-HYDROXY-2-(4-HYDROXYPHENYL)-7-[[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(3R,4R,5R)-3,4,5-TRIHYDROXY-6-METHYL-2-OXANYL]OXYMETHYL]-2-OXANYL]OXY]-1-BENZOPYRAN-4-ONE 311362 303331 2179340 1779865 273341 1478310 3010879 18617928 6290364 5194213 329685 2560656 470054 1523999 475740 1964870 17622 24699 11926
N-ARACHIDONOYL L-SERINE 5316394 15420238 7998627 1773247 96984 65600540 2475461 30828568 1158369 4200449 1463747 24306114 7259415 17366878 692608 8726937 249 305 2034
5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE 204944 414443 36410804 491439 218432 3775431 669870 431242 13140234 24784524 4161145 239188 49489 23514678 2148951 74768 112105 110822 154704
2-METHYLPROPIONIC 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 655598 149092 117892 109273 440700 57985 1260480 686850 153954 452554 203574 2927794 262537 469213 22214 1036113 1637 1764.8 2034
3-HYDROXYPHENYLACETIC ACID 779868 544199 122464 3783871 260794 13421989 463232 6561327 114622 60711696 45078 4407628 17959664 8555821 7781566 2156595 140947 5032 27848
2-(2-ACETAMIDOPHENOXY)ACETIC ACID 1190227 486036 242785 2280761 69665 8121914 389321 4245122 355956 5070709 51750 750611 53654 15357909 4057084 2377513 287247 208745 178741
ALPHA-D-GALACTOPYRANOSYL-(1->6)-ALPHA-D-GALACTOPYRANOSYL-(1->6)-D-GLUCOSE 3505646 287207 2062745 466979 7807685 1496815 18673994 407529 11960342 127458 4040408 121358 953901 4613008 3092240 412293 1637 1764.8 2034
L-ASPARAGINYL-L-PROLINE 4573094 410026 5711758 1675991 5890578 3064997 57884752 91817896 8247249 10287929 2596167 1902584 359198 959759 1564897 8972072 288 1764.8 2034
2-(3-KETO-4H-1,4-BENZOXAZIN-2-YL)ACETIC ACID 2259572 1346889 1797519 8286674 605282368 105814680 176800640 666570688 37232860 11620933 66181592 180271680 24500194 112490040 83623392 15218648 10849 2813 2034
2-HYDROXY-2-(PHENYLFORMAMIDO)ACETIC ACID 542464 595899 195332 2532023 3246629 199380 133548 444956 177631 661876 427911 932086 1315074 52591 526884 624562 6657 29185 25133
5-ACETAMIDO-2-HYDROXYBENZOIC ACID 40095956 41993696 117337 134621 359327 65172 149824 170177 761784 5228916 122620 227116 133568 684833 353511712 556251 41498 132761 188892
FAHFA 24:1/22:0 761386 680136 118476128 6023102 540534 539841 7812744 2013954 4136490 886593 528276 13951584 757118 13312738 358611 311245 269329 533954 211955
[(2S)-3-[[(2R)-3-[(Z)-OCTADEC-9-ENOYL]OXY-2-OXIDANYL-PROPOXY]-OXIDANYL-PHOSPHORYL]OXY-2-OXIDANYL-PROPYL] (Z)-OCTADEC-9-ENOATE 429323648 488916352 1681680896 733426368 291799488 1346898816 820615616 116983544 455159360 87325232 681659520 564476224 1144085632 819765440 293542240 158461568 3457 1764.8 2034
(2S,3R,4S,5S,6R)-2-[4-[(3R,3AS,6S,6AR)-3A-HYDROXY-3-(4-HYDROXY-3-METHOXY-PHENYL)-3,4,6,6A-TETRAHYDRO-1H-FURO[3,4-C]FURAN-6-YL]-2-METHOXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 334654 136142 73844240 30379466 246667472 28598192 616102 398374 164392 244607 970332 233074 41871 682570 6777959 556269 2555 3609 2640
SULFURIC ACID [(8R,9S,10R,13S,14S,17S)-3-KETO-10,13-DIMETHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL] ESTER 2560520 7113481 1828026 9051945 5696557 14887046 690901 5481848 13095734 10709947 15350020 55762760 605432 3610712 2774231 24098672 1637 1764.8 2480
(2R,3R,4S,5R)-2-(HYDROXYMETHYL)-6-[[(2R,3S,4R,5R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)-3-OXANYL]OXY]OXANE-3,4,5-TRIOL 3497835 72810 14188 50031 686779 1851866 44477284 450206 67988600 138948 33652904 126517 411173 8047094 80619200 2338819 1637 1764.8 2034
(2Z)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROP-2-ENOIC ACID 12597073 1067008 28954208 6648144 7858384 85857952 3720053 20699102 27090170 4961980 21317892 1318791 7399005 12571251 11771133 51122004 1637 1764.8 31439
L-VALYL-L-THREONINE 22767470 8108494 12910029 5354374 9998562 19061992 6124613 10422400 9184838 45283612 25912666 16426510 26374594 118855608 4488470 47298552 8707 4784 12290
7-OXABICYCLO[2.2.1]HEPTANE-2,3-DICARBOXYLIC ACID 4322160 2322616 5098786 18395566 4004775 1372319 169373984 143982240 8559525 12620255 18104014 2460004 132014 1052676 2550008 10961381 12180 55493 54473
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID 908231 1118804 20888 14377 16220 75099 31405 49268 107536 40279 33064 40599 41858 4198 110908120 244419 1637 1764.8 2034
3,17-ANDROSTANEDIOL GLUCURONIDE 373259 1180769 125533 1558232 47324508 787265 46092944 735108 21040238 28633 5100872 2352 7325374 152090 2352 435616 1637 1764.8 2352
(1S,4AS,5S,6S,7R,7AS)-5,6,7-TRIHYDROXY-7-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID METHYL ESTER 4420099 533245 270092 436237 195142 2937825 4151245 6658916 2996416 12873013 1416596 2550074 1214833 1968012 1241275 539394 2617 1514 2255
4-KETODODECANEDIOIC ACID 111007 101504 1607078 6794447 3189411 6736888 66677 4070649 1303865 384859 2816031 6437235 283036 1700847 4466988 2468252 42269 19402 12430
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE 78150 195266 295236736 92989608 1403484544 132917120 1777111 190154 101421 3394 362542 3394 224207 3394 8748776 3394 3394 29631 2034
2,3-DIHYDRO-1,4-BENZODIOXIN-3-CARBOXYLIC ACID 750304 578546 15268520 1205396 59017212 2531625 2619319 4767866 68179968 321344032 259253 175534 13378315 31629016 731449 2921209 240 254 923
ISOSAKURANETIN 4181 4181 5399570 730308 4181 647055 96483 12965172 5245411 4933516 190321 4181 4181 64623 283088 272991 1637 1764.8 2034
CITRACONIC ACID 3317433 7435414 2224485 1997952 13057497 12051940 10726562 3906585 2546267 11266146 3839972 3722034 52455700 13285906 4766884 4838389 479649 446613 2071786
PTERIN 17889 181137 17889 17889 5930632 17889 1969799 17889 498708 244656 720587 315998 834350 62699 986580 134670 1637 1764.8 2034
1,3,5-TRIHYDROXY-4-[(E)-3-(3-HYDROXY-4-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID 597733 534298 40296156 604141 3510171 755633 174772272 2271093 51443460 2436107 5603209 2970602 790825 160987 4530499 78887 2786 2297 5727
5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-4H-CHROMEN-4-ONE 1208528 9958 1197633 188264 7731898 261347 1812765 157643 1556182 232264 12978840 74802 475112 2215837 7867939 2604 1637 2604 2034
3-(4-HYDROXYPHENYL)-3-KETO-PROPIONIC ACID 6544480 256247 214362 1013162 323815 921939 582409 1413107 538452 2484747 308728 751215 256188 1476779 479105 1392897 3208037 893793 520119
TAUROLITHOCHOLATE SULFATE 1768844416 6715767 303404320 120885 762127936 975908 1087406720 878598 45593452 5847481 20422 173505 45444808 2207587 336863 1220708 36181 4000 89722
3,4-BIS[(3-HYDROXYPHENYL)METHYL]OXOLAN-2-ONE 1828669 126472 3057811 212002816 932315 175131024 1077938 147814192 2498250 2385332224 17506652 175730608 1092467 10152127 2239199 121097888 65860 1245 26355
L-PHENYLALANYL-L-ASPARTIC ACID 673097 307001 20691 25311 336120 1356588 145530 362998 26587 1407888 116522 504798 4567992 15178786 140129 2846589 2749 1568 2034
2-HYDROXYPENTANEDIOIC ACID 24947440 21506094 12490762 8463039 152900016 53133772 82204304 44763216 22142736 29091406 14656229 31274066 209059264 38012760 23644418 40401120 186375 134629 257137
4-PYRIDOXIC ACID 104912600 33167300 2717153024 3933724672 422374816 694164032 289395776 614136896 356235456 585512768 322730912 624229824 404821504 634599488 541263744 224395808 75600 79819 82662
NARIRUTIN 2219297 145820 23219166 789348 8156694 1183532 1204739 925316 12077578 34778008 17326034 210253 253889 12621867 21178350 4370300 30564 1764.8 2166
L-ASPARAGINYL-L-LEUCINE 5796527 1005353 1490382 1463250 361757 7010749 1298108 4089845 980764 11893858 3615200 2475887 3580885 11214741 499818 9333397 2350 3165 2034
LEU GLY LEU 22076532 14512874 975780 5552148 1274041 8039749 635236 9237122 1745360 7044229 2025496 11067556 3339860 18919520 390991 9485492 2492 2392 7982
2-AMINO-5-HYDROXY-BENZOIC ACID 473011 230463 21739208 45604424 1341126 2612859 7980553 13053947 10646850 14736528 1099185 2561274 3739858 51785348 927478 1786501 90338 261618 26139
3-[[(E)-3-(1H-INDOL-3-YL)ACRYLOYL]AMINO]BENZAMIDE 239040 6444802 256317 4568860 418569 38909864 348768 9284242 2484288 2467124 239286 4204772 123950 6197027 152832 13692462 32666 3581 18428
GALACTURONIC ACID 422597184 157812368 13058880 7715371 13432938 19816674 51457472 24542956 7663704 19473128 25625724 57859984 1274212 39482920 113721024 82461632 1511197 1196781 45836104
2,4,6-TRIHYDROXYBENZOIC ACID 695057 1600733 1138887 3712081 1009284 9906838 658009 1013899 2040556 775076 1147718 616339 363699 197149 597600 616005 1637 1764.8 2034
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID 995810 3211344 1499097 72791360 1919001 4105711 8346057 3298023 818735 4101312 3895956 1196937 2143596 2921471 5863334 2755932 70865 8183 36445
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 150510848 85235024 4481722 67388 64071636 24174638 1274531 170493 130432 48685 12033638 658730240 49308 27930978 17791812 314247648 7624 8568 16897
L-HISTIDYL-L-ISOLEUCINE 1880069 1662464 1335971 835464 2177207 842401 547738 1747377 633105 2507250 3233800 3014773 6261950 21546434 742072 3166095 1592 1764.8 2034
(Z)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACID 25572894 11557147 17757360 45175844 19199160 60431908 11437445 106818552 13594730 47110476 206020496 99646848 1626072 32354788 10755657 11422396 13380 9323 18989
2-PROPYLGLUTARIC ACID 712700 3743418 5328758 18179196 5303843 16648841 3413101 24095592 4066816 8706229 10146696 65597572 425566 63232 3044422 1395975 46212 14725 16717
ALPHA-D-GALACTOPYRANURONOSYL-(1->4)-D-GALACTOPYRANURONIC ACID 12262115 14137998 8290263 905863 17299864 24233858 39578924 11558216 5708835 111607752 14089405 48323464 60607736 33412772 11780558 70621456 4977 12040 2034
N-ACETYLVALINE 1133292 5247348 1195105 3410662 89066672 4350969 6426415 11749886 3980070 4231191 1242815 6212203 32675774 22510514 88236688 8906442 62543 18699 56403
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID 2924495 1651060 3387102 498036640 84279072 88278880 21733188 66796180 12675005 33241914 14374722 61403800 4890556 28475202 24496868 157245024 31157 25441 23333
L-SERYL-L-VALINE 10262911 3354243 3806898 2911541 6071551 12297026 609231 4926526 2764226 32391570 6718426 13957038 15333822 40324360 1135775 32719418 1637 1764.8 2034
CIRSILIOL 17616636 405616 126291 2564268 1542291 1482448 13311 3120344 415234 82287360 1903392 49319068 63326 1675885 1060366 2231000 30164 102652 2034
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID 378529888 279906336 130763584 997889 3171222784 513345120 1469025664 302177248 1019990208 439383328 180488928 842833920 4780667392 1763308 4498610176 785930 35691 1764.8 17262
(2S)-2-[[(2R,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]-3-PHENYL-PROPIONIC ACID 1812739 981127 630049 706408 615281 1436827 1291556 2845595 1410689 7611609 1679244 3251645 1480589 20017126 143893 2023965 3136 2338 2617
15-HETRE 4965119488 10431625216 578363584 774835136 2434894848 5772479488 889666496 896999360 1183712512 106237752 4917552128 13211329536 4781179392 1160398208 1015913088 576736576 264572 23408 122159
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-[2-(4-HYDROXYPHENYL)ETHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL 27805048 5293 93872 43319 7114644 55289 229756304 65447 824513 103028 647576 23510 1063527 58807 1798534 14899 1637 1764.8 2034
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONE 165478 128749 754215040 255754224 2598561792 151652720 331213 132021 61855 21962 169448 2413 17680 2413 15637936 4444 30836 36557 2413
CHLOROTHIAZIDE 19773 29097 7415 268 25045798 15879107 10191 268 268 268 268 268 268 268 19343 3287 268 3467 2034
FAHFA 16:0/18:2 1035920 234364 161252 303119 6181749 79843464 783985 930117 180311 130874 707119 2279103 137900432 248320368 1302341 3724938 1637 4186 58
(2R)-2-ACETAMIDOHEXANOIC ACID 967907 783504 181656 1345833 128068 3975138 82471 2065600 238686 428347 253843 14400585 75875 154982 1048538 5551579 33252 15806 12806
1H-PYRROLE-3,4-DICARBOXYLIC ACID 214924 60331 914926 1786709 775959 1031143 3675972 1769340 2256160 8022187 563879 355506 892647 398870 169396 732517 9101 7366 26283
8-HYDROXY-5-QUINOLINECARBOXYLIC ACID 15907679 26544356 12152885 29151114 27210984 28743840 25723758 31042630 22289322 26572448 45706720 33504902 18420340 11820498 16485464 21349250 10696 1764.8 4729
(Z)-9,10,11-TRIHYDROXYOCTADEC-12-ENOIC ACID 1268009 282285 7607947 4735907 4637424 8105789 1113209 10079789 3526883 11761881 4564514 4583041 7113905 13761587 34759332 18553818 2490 1764.8 2034
STEARIDONIC ACID 4946787840 10405178368 577515072 781448640 2438227200 5748996608 884392128 890205632 1176888832 104705968 4911609856 13232548864 4723701248 1180455680 1015130240 577684160 264572 51896 49545
2-[(1-HYDROXYETHYLIDENE)AMINO]OCTANOIC ACID 357266 4306968 4580206 25656558 61821 18731 2028057 21676024 95906 37948 64360 45172 24743 96975624 227204 15371 41374 33348 2085
2-HYDROXY-3-METHOXYBENZALDEHYDE 1696724 414186 7316311 6368252 8629100 793206 3125867 1352408 1199155 369768 1508170 1202118 7722747 745124 2037514 793743 859086 807386 635684
AMIFOSTINE 5377487 5221201 12848295 22887768 1488336 9839516 1375432 3814567 3614481 11951543 556667 10986156 982207 35017684 3028158 5742582 52362 29097 21439
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID 433568 1950491 7835903 2923582 9139027 110066 1504950 495155 6626504 1038389 21632688 593421 93161 1507714 10249334 226316 3440 4181 2175
CORTISOL 21-SULFATE 69365560 178709328 7042036 22047424 16991264 400877 19548626 25164128 70122088 85697336 76799088 641427392 8389183 161713744 38668572 176336304 25384 3465 8038
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID 2393337 953513 9832605 431030 5996532 7407087 11736027 4451346 8633823 1639624 14260381 7664450 3137846 101569 3569047 4941083 30371 23432 30499
4-FORMYL-2-HYDROXYBENZOIC ACID 27792650 22711008 7486388 73664408 27443018 81464760 7381623 21411436 5264832 17343750 10236480 48837208 5512793 6211173 17127882 16421135 310777 251464 884354
(2R,3S)-7-[(2S,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2-(3,4-DIHYDROXYPHENYL)CHROMAN-3,5-DIOL 3309333 118867 50815820 143747 12197279 2098165 5851282 281733 15761624 897793 1841515 122696 7126070 196895 8597 342388 1637 1764.8 1510
(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 1109291 568796 868616 938475 2212529 7070685 1974554 2956606 1604158 919214 1450550 5855458 1686423 1437859 1034486 3307550 31744 13145 4956
L-PHENYLALANYL-L-GLUTAMIC ACID 329015 22138452 1831843 351597 38098636 550444 314333 850545 53004 527703 124476 198545 3760573 29316972 10243886 75057 1637 1764.8 2034
2-[CARBOXYMETHYL(2-HYDROXYETHYL)AMINO]ACETIC ACID 222677 236724 62133 192518 394432 917557 666328 861467 50190 2185488 456892 123035 427756 1162661 441201 2567283 88199 743742 34122
(4S)-4-AMINO-4-{[(1S)-1-CARBOXYETHYL]CARBAMOYL}BUTANOIC ACID 309068 32453 299780 423958 2581620 5689576 937267 1410306 392171 3595268 667314 3584248 13135121 26399544 289761 3916396 3498 1764.8 2034
THR TRP 678923 473231 194862 838899 476565 327584 135225 82667 190335 1489921 287286 520817 355417 4639368 190145 368733 1637 1764.8 2034
L-METHIONYL-L-THREONINE 141440 106909 62147 789559 61821 234811 165777 382461 63795 124263 134465 347398 162389 7030804 92662 558840 2471 1935 2322
ANACARDIC ACID 2440 296445 522543808 1519049 155046 1017765 2440 61807624 97435 2440 162659 2440 151494 2440 2440 26083 2623 2440 2034
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID 33757888 9709541 4735857 3520850 27324644 6930435 16951166 963362 1720005 3303437 1263488 159717056 8894149 3513549 10945404 7676772 1637 1764.8 2493
N-ACETYLHISTIDINE 322167 22702548 5086517 440661 859276 537234 951794 2111600 1615755 10155776 1801680 19572562 406998 2412028 48475368 7472892 21901 18884 27125
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE 40 11529 132918 40 90271608 140391888 253738 40 18343 6856 40 40 40 34287 942 40 2152 1764.8 2034
5S-HETE 1179971072 2136406272 17435803648 1990417664 4905482240 3210328320 1008634304 318889536 1478897920 84633312 2691541760 234181392 6243246080 490175616 965216128 9845725 76237 66512 44339
4-[(5R,10S,13R,17R)-3-KETO-10,13-DIMETHYL-1,2,4,5,6,7,8,9,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID 675198 1114015 4834025 175178080 1491636 248562128 450543 26184364 4347551 572121 3019185 417098464 750686 2694634 994433 16359596 139231 219010 2034
TOPIRAMATE 83340 159201 62062 51314 30335 12843 260748 12843 55234 38036 12843 12843 111983 68481 495333344 542701760 18293 35059 28323
2,4,6,4'-TETRAHYDROXY-2-BENZYLCOUMARANONE 4-O-GLUCOSIDE 116875 9476 1336927 315844 204002464 117785 4058315 2900 48016472 4284047 182603 2900 357747 246374 1826408 2900 1637 1764.8 2900
5-(HYDROXYMETHYL)-2,4-DIMETHYLPYRIDIN-3-OL 5877014 1834284 196151 7214204 13791260 6646614 14509619 15185717 3046544 6892350 12289374 36014080 956789 3942721 2271265 2855365 40793 39602 33393
3,5-DIHYDROXY-4-METHYL-BENZOIC ACID 1716713 3297909 6290390 30199560 1719910 763145 3434802 4789200 333739 5557293 9888221 6166990 682877 2084059 3724203 6802507 1637 1764.8 2034
N-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ACETAMIDE 81612 34584 1233176 3292260 1694893 1570979 1335372 418528 2351451 1297842 2287699 331953 69531 1741851 9484523 6840697 1637 3025 2882
5-[(Z)-NONADEC-10-ENYL]RESORCINOL 9350532 3472471 10926540 1124112 61377728 50772208 37172656 188043872 23236080 11460877 7891865 39677680 23376868 9966033 96388792 2318638 1551354 22129 429527
L-VALYL-L-VALINE 89614560 9699044 27513728 55635352 14027607 80206776 14445737 78858 19322778 254610464 67869920 85168744 12362269 103533360 24822914 115540496 4518 2232 2034
TRANS-FERULIC ACID 553046 155641 684425 620145 6019242 326303 844452 935013 444997 2030923 483095 166740 717281 6970301 3988313 276604 16326 18288 24060
2-(ISOBUTYLAMINO)-2-KETO-ACETIC ACID 1297016 16831452 972659 3239732 12543401 6104922 5112284 15329351 3626979 7737641 1700687 5903501 103322376 19356782 6344243 78800 103927 53526 132680
L-ASPARAGINYL-L-VALINE 1072527 1909714 966267 488402 3210046 9054519 1969526 3354327 553292 6495424 663006 8891374 5688499 18728922 431970 13073290 1640 1764.8 2034
3,4-DIHYDROXY-5-METHOXYBENZOIC ACID 1514586 227170 241498 1094544 357088 2357783 1042818 5735098 255797 939488 277238 2376785 254151 44624 310314 523092 1637 1764.8 2034
3-CHLORO-6-METHYL-BENZOTHIOPHENE-2-CARBOXYLIC ACID 4621 4621 4621 4645 4621 10313 4621 4621 7162 4621 4621 4621 163763 5867 4621 4621 37218 32518 45984
4-DODECYLBENZENE-1-SULFONIC ACID 50878624 38773196 87239648 109684168 74620640 26441436 88053256 94588016 92998352 47008484 55201512 53601704 66935420 53468148 60654400 42315016 52811396 4983815 56361308
(2R)-2-[[(2S)-2-AMINO-3-METHYL-BUTANOYL]AMINO]OXYSUCCINIC ACID 24555972 26921468 13410682 12325780 4535800 237460048 5560105 7742151 7477139 60875848 5731094 88360864 10339509 26037810 4542520 117572488 929738 1047908 332671
(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 1223 7701 3511607 1223 1223 8403 4009803 48595 948416 10578 1223 1223 28536 1223 1223 1223 1637 1764.8 2034
3-(4-HYDROXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE 209744 145703 4342300 7144716 53748936 7718782 231284 2744311 57945244 19296764 131333744 19033818 408119 1829577 909696448 4002816 9500 2519 29462
5ALPHA-DIHYDROTESTOSTERONE SULFATE 81021816 46717632 6964742 11629037 33524168 12144418 17484916 1465026 27862260 32820948 218061216 30727890 799431 42938 13172511 41444140 3713 15525 3070
(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-2,3,5,6-TETRAHYDROXYHEXANAL 60772748 21028 322961 585102 281621 3368329 1129996 8450078 327974 1836769 1515435 12060202 21028 65695 1476728 792875 1637 1764.8 2034
2-METHOXYBENZENE-1,4-DIOL 2587830 2971143 17805 193098 3345474 339503 697241 266442 803761 149462 161054 7757 7757 41515 1075735 349086 1637 1764.8 2034
4-HYDROXY-3-(3-METHYLBUT-2-EN-1-YL)BENZOIC ACID 928500 29202 12956 132253 137061 157374 126364 5633485 183011 15768 73046 16147 29896 17822 85559 597281 13940 6905 18294
(2S)-3-(4-HYDROXYPHENYL)-2-[[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]PROPIONIC ACID 75432 1214464 4397008 1177073 281325 315346 30171954 313413 288784 675599 63932 199374 935232 168976 688950 110093 293 215 2034
5-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE 768138 1445628 9087902 84209 2386363 67456 2680888 78426 2010403 766523 12511176 30570 343020 22031694 1396352 68243 1637 1764.8 2867
5-[(2R,3S,4S)-4,6-DIHYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]TETRAHYDROPYRAN-3-YL]VALERIC ACID 481787 224168 3810242 4161231 1495282 2171314 941233 6134451 901975 1850559 2335648 5510856 258523 891511 2394860 1815592 3732 5136 2639
N-PHENYLACETYLPHENYLALANINE 138818 68962 2411820 149350 5283080 508673 5886907 1582772 2446937 1466922 739902 329098 8788486 2464323 1601021 771860 970 1764.8 2034
FAHFA 4:0/24:1 50675 11132 56660952 16513051 121944 784006 1118808 10353 30125 2252421 486257 244623 315442 4146581 10516 10353 1637 1764.8 2034
DEOXYNIVALENOL 166964 340870 399455520 305065 3837987 9330058 128356216 2151 25861792 39849180 43225 2151 164343 23744 4595 2151 1637 2151 24367
3-[4-METHOXY-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]PROPIONIC ACID 531308 20800 1714568 813985 762096 430286 130078 595021 124988 47326112 145786 133435 10711 2006721 135186 38146 24849 26240 14449
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID 52316 759190 9970 4365 428919 118433 18727 57078 10224 219868 9058 317613 19758 1658 708613248 122720 1637 1764.8 2034
FORMYLANTHRANILIC ACID 2502508 2488391 395498 5369873 1059763 16116756 428766 24940674 397813 1743504 5420872 7867827 168623 7749282 2266590 44331228 126594 8241 175515
L-HISTIDYL-L-PROLINE 770749 164396 1877139 106376 4840970 473547 167503 682710 352036 2159241 102994 137568 2209196 8859949 1365567 4420455 7949 2623 9308
N-PALMITOYL TAURINE 25886118 492130 16115685 566638 133840728 2982332 51671204 109825 2753158 411411 914594 527988 121963640 52613784 83258 84852 1637 1764.8 2034
1-[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXYPROPANE-1,2,3-TRICARBOXYLIC ACID 6876307 915353 4439351 1018845 47277276 2586282 33487706 522663 28870190 5850516 22652366 1055425 3528297 2461694 10417507 1286816 1637 11056 468528
L-LEUCYL-L-THREONINE 13686789 6906736 8173249 12777696 12312365 9393332 1451139 4518061 4261266 49559620 6466368 41398100 8139493 129521648 857379 19464736 21460 5886 28082
(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL 3,4,5-TRIHYDROXYBENZOATE 121461 26120 3604200 85809 8829843 579486 797038 6767 6767 6767 6767 6767 6767 6767 7730 6767 1637 1764.8 2034
(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 6093015 11055305 459658 55803 1059700 32977 1025165 372137 1676512 247813 152619 96369 147448 247783 24733756 503874 1637 1764.8 2034
2-(2,5-DIKETOTETRAHYDROFURAN-3-YL)ACETIC ACID 3327629 15124609 21948198 20721732 38512520 155330320 33948360 29430662 11759195 14325287 24302976 195543280 2077269 91551768 5310089 5081726 131510 102472 74326
L-TRYPTOPHYL-L-LEUCINE 5934137 3790520 1393142 228690 1660947 2448777 622480 639484 2886445 3319898 6078432 1090962 4089133 39362640 1068213 3133508 2425 1764.8 2034
FAHFA 3:0/24:0 4199298 81175 375846016 13486948 7718661 2143317 4569738 184573 688907 15794406 69759 1642903 46624 790365 507810 124089 41316 240513 14075
4-METHOXY-2,4-DIOXOBUTANOIC ACID 17426794 227578 1550 78945 22762744 89813 16226957 1550 3017429 12568 17874300 119278 116819 1550 247751 1550 3803 17410 11627
2-(2-NITROPHENOXY)PROPIONIC ACID 232626 39307 526798 125622 117216 938681 198884 375337 225422 62644 294248 68123 968827 97282832 632600 82717 1637 1764.8 2034
2-HYDROXY-2-METHYL-BUTYRIC ACID 12662010 7277568 35029116 8780512 123769808 104661 10338005 7294498 45942724 13035086 29688504 21478672 40444352 53360544 71875128 16497640 379106 633025 648920
2-[(10Z)-HEPTADEC-10-EN-1-YL]-6-HYDROXYBENZOIC ACID 129442 363565 41164952 29475966 318432 17742310 14173785 385299 40452284 586768 807082 488002 303172 99387 277082 64859 44648 1764.8 2034
(E,2S,3R)-5-(3-HYDROXY-2-METHYLOL-PHENYL)PENT-4-ENE-2,3-DIOL 64409 89406 70452 3884818 63122 3744149 79116 133840368 230143 5433441 104218 2148606 80148 17229 81761 284921 17733 17229 42730
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 54920908 74442512 50402316 130456312 19018328 1217419 6689965 11890673 37565868 37743272 45702636 127900184 5188770 2107942 145748560 162404464 19891 1764.8 7057
(4AS,6AS,6BR,10S,12AR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 56806036 1812606 520112480 124364872 3125064 243629088 993000064 316977568 6438008 20662670 31936518 13164329 3902321 10506285 57697804 92237712 66246 8728 2034
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACID 545013 31338 4192561 21927106 5196397 11835820 2505774 16498742 14821084 6580315 25318120 9249110 1100660 8421077 4969417 6675385 34208 7501 5969
L-LEUCYL-L-ASPARAGINE 1368824 897619 170492 2163104 1205217 953312 622869 236510 468566 3821600 3615200 2436771 1823677 35625300 567549 5053889 2350 3165 2034
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 162135232 60619248 73323 3559 40475 33125 35220632 35344312 442738 74744 116559 3559 3756 1286309 3559 3559 38531 63607 3559
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE 241235184 96461168 18626916 2870606 111969976 440695 364846624 1148591 9005130 682237 513108640 12034808 62922460 4323740 352016512 812404 36191 2876 94130
SULFURIC ACID [(2R,4R,5R)-5-AMINO-3,4,6-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER 105146200 171005264 367025 975674 535242 1169059 150083 633848 170859 174191 284990 378841 1110740 350638 6119981 1830027 1637 1764.8 2034
3-HYDROXYDODECANOIC ACID 2996874 2874382 9288585 2454108 42954472 6831067 4111864 2246476 9606070 3728543 6018872 927092 41441668 3815548 2166113 1882970 50938 9656 87669
1-METHYLXANTHINE 124210640 109471264 248978 6966121 15601316 33541158 102021464 225660816 75854408 150136048 1136587 44518872 8760275 22205602 491810176 46235872 63917 19367 15046
2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-4-METHYL-VALERIC ACID 1635654 450557 202198 3997206 10989936 700540 650107 1200233 2139260 1651655 792100 2753555 26592154 6546066 303001 2713891 1637 1764.8 388
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE 444825 1104898 37999096 132909 2351899 778589 2189738 1017098 297443 127213 949833 1378191 49352 148492 121036 533133 1637 1764.8 2034
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER 173734 90567 4714668 313134 2417941 176251 14457 70874 439167 364682 17423 118395 84345 32535984 405 324135 405 2091 2034
4-(1-PROPYLHEPTYL)BESYLIC ACID 14593771 17814990 28070562 52679244 16679848 68859200 20533658 54953972 30865192 22370834 31440444 48183116 34419240 46796228 44937308 26461248 31694440 2380290 26479996
(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 514668 49475 164539 147948 7518535 195310 28243614 493569 7675936 169313 16813416 344172 4881423 118059 108424 38031 1637 1764.8 2034
6-METHYLOLPYRIDIN-3-OL 69379336 7133880 17077702 669411 56100480 6853027 13673091 973894 16220580 15351378 36343096 1045677 1138848 1689945 2176688 2050105 8776 1764.8 3745
L-SERYL-L-LEUCINE 23009762 8481034 12940130 6162527 10657250 19619566 6431172 10844482 9140796 45342524 25860882 16291637 26255898 118684392 4483269 47114560 8707 4784 9547
L-LEUCYL-L-GLUTAMIC ACID 3593996 375851 2360620 88508 6563184 273812 3019661 508343 1485941 494426 4004669 498638 185227 310625 1667839 287344 1637 1764.8 2034
1-(2-FURFURYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID 5645055 10125719 7087794 26006722 5679397 9358823 6065647 14645806 5842340 4733240 6025321 9161742 2314015 1598237 8884529 8376367 29469 6463 99358
ADGGA 20:1_20:0_20:0 205459 337029 654975 1539755 2005620 4705536 5147268 4460093 107445 239650 76266 4556591 11584918 315728 16759 401982 1637 1764.8 2034
PONCIRIN 14399458 2984745 1598241 35609 7435 1305 212353 40982 19338376 1867572 44469 5346 495 495 363889 12423 1637 1764.8 2034
3-(4-HYDROXYPHENYL)PROPANOIC ACID 11671039 1015816 26160062 6041349 7128255 80755880 3751251 19372622 24336904 4572590 21007174 1121076 7195415 11842452 11153271 48393096 1637 1764.8 30915
20-HETE 158493504 412143936 4879781888 102965936 593997888 32418858 126993632 13497336 177925904 14052459 799515712 17752972 693318848 109715920 158133552 2827447 1787130 215752 2272001
1,7-DIMETHYLURIC ACID 263553568 407763744 144392096 337769984 34744544 1641591 313310976 196038800 170285280 53624288 15556358 21109308 11025804 3089858 933759680 936945 2933 2948 2074
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE 2437750 1009726 2635705 87926 334826 17032 3208877 688147 1052761 21000482 5899621 52050 429601 794516 2638373 1307666 1637 1764.8 2034
3-HYDROXYMETHYLGLUTARIC ACID 25372048 73017624 4723050 2163221 82582584 45182184 54333520 20544936 17601136 1876182 21547774 31140116 23869550 12925981 91178184 8378155 36187 1764.8 131466
4-(CYCLOPENTOXY)BENZOIC ACID 9333984 6206335 20846 17121 17121 17121 25951448 10436875 97505 17121 17121 17121 17121 17121 17121 551386 1637 1764.8 2034
APIIN 2954625 2401190 7917369 9402 3314332 25153 22320452 338591 18431 6702 9934078 6702 4141143 8603 13697238 25935 1637 1764.8 6702
(3R,4S,5R)-3,4-DIHYDROXY-5-[(1S,2R,3R)-1,2,3,4-TETRAHYDROXYBUTYL]TETRAHYDROFURAN-2-ONE 15241597 9319946 38580748 32874992 230058288 10377208 173450832 10350414 57200284 134430768 98869384 39668624 150751136 101566128 83446872 152995088 7045 28148 21829
4-O-P-COUMAROYLQUINIC ACID 3129457 545752 40394040 27184 41401920 174879 904051 1310159 2210616 456718 8261891 160926 263851 163679 2215208 106611 1637 1764.8 2034
FAHFA 22:6/18:1 1828136 917603 2310316 2735194 8238407 1963666 339923 357731 265484 270533 691220 66295 122440392 570123 197037 201564 1637 1764.8 2034
(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 117073296 41192772 14296034 2474869 20733810 1678857 1505479 606603 29996652 255870320 35687848 7512681 16322053 121929120 16995548 2105721 28382 17623 2034
ADGGA 18:1_20:3_20:4 986215 1311841 1320534 917351 34790228 5950170 228524 4842902 30748118 18506418 38150736 19694268 13017129 1284903 24626950 20977756 1637 1764.8 2034
3,5,7-TRIHYDROXY-2-(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)-4H-CHROMEN-4-ONE 7436325 2262 1974195 2262 34974832 29579 46452344 22724 808238 132014 2262 2262 224305 46446380 2262 2262 1637 2262 2034
(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 89737472 75310456 5719170 191965 13127129 719404 27532226 12883711 9595159 15648368 10879220 2635266 1238161 2348662 9837958 8241783 64393 14254 41391
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 788981 242254 305203 10967869 429901 230155 937056 7968472 1015323 421261 209189 1224131 158194 12764 536864 6278 1637 1764.8 2034
L-ASPARAGINYL-L-PHENYLALANINE 107266 274249 6232970 19696760 284183 132297 241844 641222 217342 829046 511028 521359 7967869 6344334 8270 364928 1637 2479 2034
SALICYLURIC ACID 69519 173609 884193 17428 477070 141475 10457 21156928 1116 16809 56710 245944 98701 4793 3207979 104492 1637 1764.8 2034
METHIONIC ACID 410451584 791200512 29033242 927271 191154 2682277 4650409 15523759 5750733 1967160 3971875 463198 1224582 51832 144039680 22349650 25318 31175 6059
3,4-DIMETHYLBENZOIC ACID 396670 30828 45581 39586344 218481 182775 119109 988991 338889 754105152 227244 634524 194380 312611 236139 666533 1637 1764.8 316779
(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(HEXADECANOYLOXY)PROPYL PHOSPHATE 3838619 72743696 5324346 1072 15770996 1901558 3650550 412073 5407841 221181 23527354 2551294 4228894 7004075 3147147 480584 1637 1072 2034
PALMITIC ACID [2-[2-AMINOETHOXY(HYDROXY)PHOSPHORYL]OXY-3-HEXADECANOYLOXY-PROPYL] ESTER 266191744 313338048 203503712 41682720 205341808 1549050752 268514720 71348408 78442624 14082944 333854432 502269440 465898432 295919616 40015364 14370237 72941 178605 346664
(R)-PANTOIC ACID 6970760 15585508 71792408 1394390 25981916 3676788 4316121 5318329 117175744 13390457 13785380 6635360 12236600 32397908 4603681 2814671 11559 25535 37671
3.ALPHA.-GALACTOBIOSE-CH3 23514534 10935934 2872094 4978667 5370526 509519 36080116 8979495 6631659 4559897 8253642 8037739 69888 22595854 175740352 6063065 72689 39674 28046
3-SULFOPROPANOIC ACID 1720288256 1975880960 83538144 16558114 3530313 27052240 70590472 214548576 12226927 2245771 8345710 8266522 3682737 456110 944093568 36750408 177799 84636 175295
CATECHIN 7-O-APIOFURANOSIDE 503683 2190220 199839 1758658 12952931 676709 2013951 16911 2913832 2298807 104353 6517 78281 748902 4851781 396675 1673 925 2034
3-(PHOSPHONOOXY)PROPANE-1,2-DIYL DITETRADECANOATE 671489 48294020 93100968 3856782 1389890 1100697 182889 27925424 44939284 39296160 124377256 62530728 9502346 10249289 1558946 4684610 3484 9025 40683
6-METHYL-2-METHYLOL-PYRIDIN-3-OL 6890496 219639 84335224 179651 1669055 2344975 1048583 1466218 1971598 11696445 1253107 2787819 3561988 1401662 747571 1744261 2632 1764.8 2425
KETOPROFEN GLUCURONIDE 1434770 3527529 9568 13000 16380572 4133 10740668 81253 6089165 17367 10581004 79513 2536241 368555 542342 50251 1637 1764.8 2034
7.ALPHA.,17.ALPHA.-DIMETHYL-5.BETA.-ANDROSTANE-3.ALPHA.,17.BETA.-DIOL GLUCURONIDE 525005 25746578 403577 729364 97088216 113885 11347005 284766 31904196 252037 35362976 1522126 18433438 1499758 15660608 283951 356 2227 2034
N-ACETYLTHREONINE 20266350 10080131 54535728 1700249 44870268 2411564 74403720 7309044 76440848 3342096 135595776 10494897 8001968 8753785 92076656 10052701 13666 9244 39011
(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 4602888 503693 350957 195932 5965367 1949260 35156340 380631 458339360 5234560 275229440 7032631 998267 3629203 399931808 17625042 1637 1764.8 2034
2-(3,4-DIHYDROXYPHENYL)ACETAMIDE 15980274 104425 39997932 98242 270051936 271960 68051312 5567431 85206632 24545382 16372797 110073 518917 4108316 3624322 29916484 1637 1764.8 2034
EPICATECHIN 276341 34544 3807667 34513 551884 801276 2070619 327793 16844856 4272705 16968 81072 26956 24406 124776 235914 1637 1764.8 2034
(2R,3S,4S,5S,6R)-2-[4-[7-HYDROXY-5-(3-HYDROXYPROPYL)-3-METHYLOL-COUMARAN-2-YL]-2-METHOXY-PHENOXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 732238 301290 6483063 387861 2561244 258730 4692143 964964 6398431 175818 3885029 308036 986095 1360974 430327 310131 2763 1764.8 2034
5-(4-HYDROXYPENTYL)RESORCINOL 101440 297969 180200 52773060 156026 35934224 156585 17718190 42669 18375614 160648 84807776 50417 650531 142531 25266688 21654 14916 5303
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 148780 14104 7845 14286 53134 848 1180435 848 162646 14534 92733 848 29575 77701 198650 79211 1217 2081 848
(2R,3R,4S,5S)-2,3,4,5-TETRAHYDROXYHEXANAL 12679821 9882526 3095996 4128474 2989246 30158454 3633862 4131271 6156126 7365603 2496924 9737954 2007729 3046578 8828680 9531607 45553 58733 102111
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL 6785946 4389580 10324951 2480952 823108 774237 7187297 27287738 46510916 22882932 7084349 9161003 8954663 110245 22862462 111183 1637 32935 3043
5-NONADECYLBENZENE-1,3-DIOL 42060280 5238545 6212392 223425 344186208 94991896 211127296 613721664 104389904 42031168 35975620 40718044 74472072 54570644 542373248 8107326 1637 6396 2034
(4E,6E)-3-(3-KETO-3-METHOXY-PROPYL)-2-METHYLOL-DECA-4,6-DIENOIC ACID 149125 197563 1117777 33567104 3359900 24651766 575873 58853568 45811 45177264 399140 43970932 127587 1170577 1011170 15765355 1637 1764.8 2034
PALATINOSE 1599176576 267646928 8588290 4608407 92512360 3245702 182802848 6647309 45075724 8323771 158439296 19983616 8126556 20051866 460830688 35238240 1637 1764.8 56814
PGF2BETA 4253457 2179172 10174194 73323120 15467332 46440312 15868068 3019332 2938164 6094540 16459877 6800965 6165596 18999698 77274888 7716697 47440 11726 34102
(3R,4S,5R)-OXANE-2,3,4,5-TETROL 10013511 12766098 10652595 28693210 65592824 77059008 49756748 34179780 6364976 5796172 4464451 46300556 42835236 18368392 73829200 7504459 285556 2123239 19558
4-ACETAMIDOBENZOIC ACID 63324 356051 61045 3966042 462804 3022729 188582 1902506 176957 1969821 371391 2612857 70422 654661 4965901 1708196 27627 27676 17284
L-METHIONINE S-OXIDE 361960 176809 1977293 2014139 639561 1747810 196950 676024 453209 989384 802314 583437 3447461 19015382 804006 745695 38309 13660 32809
FAHFA 16:0/3:0 4985631 9974293 3781590 5583814 11295766 4600390 6159774 8048688 7137605 2571374 48121532 12735861 7314735 10307992 4929974 2695147 50099 57108 5123
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACID 10389 3662 222961 402 3482566 268101776 13180 16537 402 402 93318 402 402 402 3128 402 402 1764.8 2034
(2S)-2-AMINO-2-ETHYL-GLUTARIC ACID 10768985 1452375 2103651 1725840 12324319 10984107 3536830 6841182 8150251 2228476 41278808 11055111 4939568 1508935 4349472 556214 44694 19269 5687
(2R)-2-ACETAMIDO-3-[2,3,4-TRIS(OXIDANYL)BUTYLSULFANYL]PROPANOIC ACID 12914714 7544743 31411328 24418228 776312256 33552514 400473920 17947610 29055886 15531016 18406426 36470284 36967796 12036718 223572000 14854662 143563 1764.8 32722
2-AMINO-5-[[2-(CARBOXYMETHYLAMINO)-2-KETO-1-(SULFOMETHYL)ETHYL]AMINO]-5-KETO-VALERIC ACID 97002512 95425752 502654 236481 99157 487811 667667 2129872 92485 44034 14148 464901 49104 227152 11300790 1355015 1637 1764.8 2034
KETOISOVALERIC ACID 28983768 9565738 1482720 1300309 3437068 333703 439782 3436907 765864 502896 3557365 30681444 159957 189592 2275504 329578 1315367 1764.8 1009617
ALPHA-D-GALACTOPYRANOSYL-(1->3)-D-GALACTOSE 3464628 281340 21394 7934516 492705 11095052 546930 29812046 56596 2534330 189858 21823042 640326 2674419 183010 9829332 1637 1764.8 7442
2-[4-[3-(4-HYDROXY-3-METHOXY-PHENYL)-1,3,3A,4,6,6A-HEXAHYDROFURO[3,4-C]FURAN-6-YL]-2-METHOXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 146331 24073 387798048 249631 3048236 3166277 582955904 366492 3217266 13570493 275881 297771 442569 335377 170077 315362 1637 1764.8 7781
PRO-GLU 72564872 3889672 39414356 1954182 70794096 910699 179751184 4581129 51084272 5626285 76363696 3563077 51127260 11282856 3067909 7202466 24311 2398 4760
2-(OCTADECANOYLOXY)PROPANOIC ACID 278870 778364 6658748 184674 58605268 1102212 6660874 846995 9126671 102802 164862944 13361638 5069950 1031644 44000932 151350 7409 13178 6789
3-SULFOBENZOIC ACID 1756794368 1972287232 81704208 16394681 3530313 26416448 68904584 209907312 11914466 2232866 8271224 8014987 3602589 502975 942735296 36732184 177799 85305 171039
3-(CARBOXYMETHYL)BENZOIC ACID 19628728 13378624 122748 243356 3471143 353709 680635 1310311 455423 710967 1759213 18363232 77817 447501 3870971 662461 16741 26178 67164
(2E,6E,10E)-13-[(2R)-6-HYDROXY-2,8-DIMETHYL-CHROMAN-2-YL]-2,6,10-TRIMETHYL-TRIDECA-2,6,10-TRIENOIC ACID 4040720 6652073 7459710 6269813 1407394 5340557 1462144 1261849 1823663 985435 4146403 3834966 121591 144935 1575577 260528 1950931 12966430 330312
L-THREONYL-L-PROLINE 1885778 16631293 7132929 710030 17689114 4851642 3389707 760026 6734796 5497448 17954566 2021112 11989898 17389174 3863169 30975886 1637 3000 2034
(E)-2,7-DIMETHYL-8-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-4-DECENEDIOIC ACID 240991 149828 1715742 7841014 1076642 7753013 760722 4300490 1866191 6441058 582606 2106985 444146 588330 333395 2090246 36530 19402 40085
(4AR)-5-HYDROXY-7-ISOPROPYL-6-METHOXY-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID 1839650 3092543 1306374 461278 421105 950145 196389 2078195 175454 41527032 2672082 33184704 491389 7496220 65616 1239595 1637 1764.8 2034
GAMMA-TOCOPHEROL 95286928 55039616 47561584 7762752 41593120 13142115 202319904 24069 60042572 10155441 122546832 47513912 24192312 19765308 39469844 27100792 8488 10923 1880274
(2S)-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-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-CHROMAN-4-ONE 2219577 298533 20476854 8469 247 67888 1261767 2549 86254920 21175968 300061 22387 3163 247 2697374 1090 1637 1764.8 2034
2-HYDROXY-6-[(8Z,11Z)-PENTADECA-8,11,14-TRIENYL]BENZOIC ACID 214955 143437 1386987136 4707738 159254 42217884 648000 139657216 384466 115829 268908 168289 327906 86119 229195 114313 154871 191503 96343
3-(6-AMINO-9H-PURIN-9-YL)PROPANOIC ACID 735466 1339240 1347807 2249929 2088032 991673 5482956 1432290 813906 1894333 1712754 3829594 631362 7712103 270861 5044900 34261 38537 32749
ARABINONIC ACID 3612649 3980715 42696868 8671395 386058656 392129 114494144 2149607 38150372 109058840 7873249 29709648 351087904 2000645 305767744 14892225 25758 15036 51334
FAHFA 24:1/24:0 23129394 1308357 72946496 8795851 25647 1222111 7812744 2013954 19721 86551008 40382040 13951584 6706627 30477 358611 311245 269329 533954 211955
(1R,3R,4S,5R)-1,3,4-TRIHYDROXY-5-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID 1421439 246460 53267980 153648 3759163 71030 156377152 431440 50202436 10336910 5295332 123405 1065669 286506 3104981 96155 2786 3021 5727
3-[(2Z,5Z)-2-[[3-(2-CARBOXYETHYL)-5-[(Z)-(5-KETO-4-METHYL-3-VINYL-3-PYRROLIN-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[(5-KETO-3-METHYL-4-VINYL-PYRROL-2-YL)METHYLENE]-4-METHYL-3-PYRROLIN-3-YL]PROPIONIC ACID 8081915 25103566 6997365 850883 9689217 3429356 3664285 415486 5361472 796366 16674347 14887491 18524664 6493354 2747197 472616 305 1764.8 2034
1-METHYLGUANINE 1449517 52843 1058926 4403811 305564 690981 265561 52843 1285973 1792475 763626 5555313 836441 774350 302603 88706 1637 1764.8 2034
N-ACETYLGLUTAMIC ACID 6395599 4099276 21801996 6437537 26599140 101027728 23787106 14532609 6531030 34115400 15783821 47280312 31582600 225200912 2746835 52585720 9012 3011 33811
3,4-DIHYDROXYMANDELIC ACID 1552439 2041982 2453480 9491752 4920759 14203181 18782422 30866904 3853760 5028476 15446429 38353048 3185233 427480352 8423201 36464240 384508 373804 1115232
(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 1733654912 2219948032 146390192 60515136 1872428160 3340758 22958372 885260 3326654208 1401897472 7530252800 134949488 772850816 520647104 3683285504 88026720 215813 14749 128974
N-AMIDINO-L-GLUTAMATE 71547472 73998120 14239431 14631420 704482688 419572224 7313039 37052984 11727639 69275304 10995100 309677056 113712888 677680512 18588120 92772376 14650 26247 16192
3-HYDROXY-2-METHYL-BENZOIC ACID 177112 137747 84166888 3780810 30323564 15848061 246651 6515952 243551 60536468 89138 12634398 207928 1467598 322368 2477652 310456 101394 18720
(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 324509152 55068924 317393 3938889 16254774 2480142 43364128 2088164 5723325 4280677 40671284 9769311 3660418 9853422 61257868 3034975 1637 1764.8 25590
SULFURIC ACID [(1R,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTYL] ESTER 8744060 15008217 62930508 353901 104593120 2535387 45928680 796346 66953856 239437 98785688 1535694 53883948 4453061 17368346 362126 1637 1764.8 2034
(E)-4-HYDROXYNON-2-ENOIC ACID 1242813 187841 2426369 18348844 3407226 20338530 7835073 33925748 16641775 4716121 39233676 73933376 481964 8994963 12987331 9186514 1637 3426 30540
(2S)-5-HYDROXY-2-(4-METHOXYPHENYL)-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-CHROMAN-4-ONE 43657304 6317460 772942 2993 10305 2993 4860735 1309298 9405597 798296 11502 6067 2993 2993 206022 25578 1637 1764.8 2034
2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACID 20528538 3770056 92263336 76047976 56621140 11056969 66424640 22697164 63478684 297575 28257944 7341871 5514730 1177167 6173716 5356968 220252 150668 118565
2,3-DIKETOINDOLINE-7-CARBOXYLIC ACID 42821 551739 205796 321980 38692 171860 55848 460560 81616 106377 207094 204723 7291067 18637036 311919 154137 28640 6270 15958
2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-4H-CHROMEN-4-ONE 6893520 527273 13449599 127149 4885669 122052 8965198 677903 10181402 503635 15786775 30570 632030 12655458 6063096 68243 1637 1764.8 2867
4-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-2,3-DIHYDROXY-2-METHYL-BUTYRIC ACID 77956 141236 145786 108813 106403 101923 43563 57871 77616 1029227 115161 137685 109848 94888 13866 203423 24947 7236 12189
ALPHA-D-GLUCOPYRANOSYL-(1->4)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-D-GLUCOSE 13409537 2480995 1444455 805543 8291313 7856 20701286 4965 26022136 1194698 14217838 21004 3816538 2811200 27072308 286579 1637 1764.8 4965
12-HYDROXYJASMONIC ACID 11207288 1166841 122906416 41642344 38313936 16712157 15952762 6000962 49304708 298629600 28501188 11498169 4483115 8823595 34922116 22818464 25546 40774 40720
(2R)-3-HYDROXY-2-(SALICYLOYLAMINO)PROPIONIC ACID 11450546 94555592 256546 810332 1331866 2348076 5400428 802356032 25697424 2872492 414567 1167292 2722006 2087616 1070153 1163268 21767 25785 11618
(2S,3R,4S,5S,6R)-2-[4-ALLYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 424859 184025 11329661 1110212 177112 136272 57535320 419813 73613232 23611666 86142 74351 29941 230947 1298613 165578 2060 11488 2034
L-PROLYL-L-GLUTAMINE 861420 1067950 18975602 325352 28142858 201707 11171725 10871055 4031726 1924309 7318443 12494222 1569617 320953 1211442 725778 1637 1764.8 2034
N-[9-[4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-6-OXO-3H-PURIN-2-YL]-2-METHYL-PROPANAMIDE 17970288 3366018 3073791 7177456 73568 14230931 1331022 20595094 3124086 30227040 43396 14986321 468303 998488 544323 21179806 1637 1764.8 2034
4-HYDROXY-BUTYRIC ACID 6145971 8801387 88607824 736375 16563484 915652 3651520 2946977 4761991 20705912 15513742 925563 29284416 20975380 16627613 2490132 55810 1764.8 54705
(2R,3S,4R,5S)-HEXANE-1,2,3,4,5-PENTOL 32383824 61570548 2722513 9632 3880368 369953 7163464 514246 4642892 272436 9550739 288355 8452134 3090319 6137806 3789208 37338 39183 38665
3-DEHYDROSHIKIMATE 453595 922088 108868720 11466269 26036972 1409461 11401973 670311 37007788 20143424 998642 2118923 20323978 10962215 1068893 995156 2087926 3646008 189081
3,4-DIMETHOXYPHENOL 174910 96143 33579 127201 81181 106507 64336 635901 182832 161138 27262 206805 57592 6155970 159009 122994 11999 13029 23300
2-[4,5-DIHYDROXY-6-METHYLOL-2-(4,5,6-TRIHYDROXY-2-METHYLOL-TETRAHYDROPYRAN-3-YL)OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 1887094 1112959 1230342 251893 478295 105978 332726 479866 678361 5288218 71825 158550 138237 177955 7951290 2556001 15604 2713 4942
(2R,3R,4R)-2,3,5-TRIHYDROXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-VALERALDEHYDE 1189740 2738156 460373 124885 500127 1585492 1218795 1068940 615864 1786906 1289168 4655808 5921034 1455894 1156517 3619316 7469 1764.8 19818
L-VALYL-L-SERINE 10262911 3354243 3806898 2911541 6071551 12297026 609231 4926526 2764226 32391570 6718426 13957038 15333822 40324360 1135775 32719418 1637 1764.8 2034
2-OXO-4-METHYLTHIOBUTANOIC ACID 6405174 2199490 75352 229929 24353 11683 45041 50616 11666 99818 666492 3550888 143952 11666 95769 114950 1637 1764.8 2034
2-AMINO-3-METHOXYBENZOIC ACID 467061 1230641 85567 170645 976070 665328 4337274 1459677 710953 962320 1581046 2801205 139076 336347 103796 440840 95838 16290 20112
(3S,4R,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYOXOLAN-2-ONE 3317433 7435414 3490322 1997952 32858960 12051940 10726562 3906585 3872834 11266146 3839972 3722034 52455700 13285906 4766884 3882114 479649 446613 2071786
(2S)-2-[(1R)-1-CARBOXYUNDECYL]-5-KETO-TETRAHYDROFURAN-2-CARBOXYLIC ACID 431522 119424 241514 411748 4207735 3002468 3306652 7426298 574307 760181 360395 9808968 2716169 71148 95578 225442 2823864 2626777 2034
GLUCOSAN 1714948224 346212224 8649663 5180618 92106440 3253130 191047728 7033896 44327812 10269985 158171168 20901962 8123828 20457050 463433056 36789528 1637 1764.8 61502
L-ISOLEUCYL-L-SERINE 5700718 7010258 1535880 1456021 1849604 7077329 1404245 2572201 1303106 7672510 25912666 12000091 8764293 49663132 958687 11355423 8707 4784 12290
FAHFA 3:0/23:0 761386 1308357 118476128 4411023 540534 1222111 476977 382654 555447 86551008 175398 480197 757118 677643 358611 311245 269329 50639 211587
3-ISOBUTYLGLUTARIC ACID 100623344 2490949 2758140 684943 1053970 1308229 926596 1134439 1745911 1334682 393275 434427 461827 256448 486746 375722 1637 1764.8 2034
ILE-GLY 1176727 988634 334016 49424 2537517 4321044 882989 14282070 738038 2291238 1877841 2039393 10493704 37640008 1269807 3995596 17764 14632 2034
4-KETOPIMELIC ACID 13714492 3563163 8709780 10560131 10800428 15915155 25307684 47200196 40306756 24495308 1225417 11500894 501840 2696131 7913574 8535037 29628 91405 131004
4-METHYL-1H-BENZIMIDAZOLE-2-THIOL 801663 791842 466317 4137 867899 1695784 1212754 2467273 842733 2332240 1914559 943648 1976917 2125864 459640 1109749 3999 1672 2033
(1S,3R,4R,5R)-3,4-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID 417 7701 2161501 417 417 8403 13589461 48595 1585486 10578 417 417 28071 417 54400 417 1637 1764.8 417
4-(5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-2-HYDROXYPHENYL BETA-D-GLUCOPYRANOSIDE 4495709 13536 762194752 2321864 226835696 629055 425067424 519801 86718920 7530701 110767 9684 14016448 65569616 31373 13865 2801 3021 53770
3-FORMYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER 236723280 118095648 41402984 274783648 22670382 568417472 15305609 159676224 18853654 72853632 361624032 211150448 6438480 83490712 7827639 167167888 4133960 2577700 3730576
5-FORMYL-2-HYDROXY-BESYLIC ACID 1072996 3453607 15330248 1608408 4933648 9301863 2168104 488698 3628210 4478478 203339 228845 720258 568550 114996 420632 34284 1764.8 55245
NARCISSIN 2091840 4118 196224 5473 1296710 823 2397443 13623 126844 823 1172466 823 209129 216126 439495 6526 1637 1764.8 2034
5-OXOTETRAHYDROFURAN-2,3-DICARBOXYLIC ACID 1100511 2412352 752304 464985 3380976 2198270 15686910 1805211 619655 997565 937740 6727118 192038336 2156551 8925781 1534428 8695 15626 6637
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 2308362 8528 27365024 841514 6252877 307226 821987 332413 5015034 667605 12309468 830918 245113 461792 544746 22993 1637 1570 2034
ERYTHRITOL 109374560 81009256 4487588 16208081 7650631 25466038 4398901 16932506 2237043 29581356 10420657 77752432 16035124 12590012 23624966 61019620 558279 88534 2034
2,4-DIKETO-5-METHYL-1H-PYRIMIDINE-6-CARBOXYLIC ACID 68460048 40213264 8568315 31487090 7068546 79426576 4184867 181597248 7399141 67571248 7949994 168562416 12617607 2118727 8123751 93242800 109142 222933 1101936
GLYCERO-TETRULOSE 314589 461596 1046281 180654 580535 108601 323240 469928 327258 242033 105917 238138 259538 512064 246045 261453 2374572 3522576 2034
5-OXIDANYL-3,4-DIHYDRO-1H-QUINOLIN-2-ONE 480390 653871 242612 137480 68675152 126998 1011113 142626 36489324 5868832 185540 256169 10655 2162788 151463 72497 1637 1764.8 2460
GENISTEIN 7-O-APIOSYL-(1->6)-GLUCOSIDE 313036 5464 5644938 306262 26194318 189202 518544 891945 20210816 555125 58193600 17718670 391349 335177 315794048 1763424 3127 1764.8 9994
TRANS-ZEATIN 783935 321435 537712 119374 1887279 2490149 6982551 2551178 108151600 521580 1562279 812125 34124 26881 296177 132579 10667 18222 8038
4-HYDROXY LAURIC ACID 44680356 8146653 52024892 220470544 44883332 94718288 12774813 48445316 116175576 59950024 6255436 60332388 43768344 3399638 19798672 12187867 210842 7444 244912
5-(2-METHYLPROPYL)-5-(PROP-2-EN-1-YL)-1,3-DIAZINANE-2,4,6-TRIONE 152599 327635 81915 55900 152298 189641 130174 3344195 197551 171745 211677 83641 20106 56545 410877632 12203610 77696 75255 14353
OCTYL HYDROGEN SULFATE 55045752 68509440 14478339 28401634 10489667 9739683 27420670 72280472 29176530 34879872 69403936 104560056 4275949 5541328 59880520 41227736 37153 1176 3429
(3R,4S,5R)-3,4,5,6-TETRAKIS(OXIDANYL)-2-OXIDANYLIDENE-HEXANOIC ACID 104411152 26219592 3932814 915237 7583597 5322853 4194640 7985629 6388259 17055520 10956243 19055804 6465040 13641511 10089095 7539278 99422 647577 238315
(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 1683233024 255911872 8588797 5013624 92004544 3241769 187596976 6895618 45028076 9983550 157844656 20446226 8086422 20081588 459733664 35956240 9901 1764.8 59893
CURCUMIN 2877 18461 168793536 58799692 487170240 30892910 139993 2877 2877 2877 12212 2877 2877 2877 54208 35022 1637 2877 4088
ANDROSTERONE 3-GLUCURONIDE 454685 465987 1753908 40659 620889 238423 5897681 289013 995357 168242 22137044 592943 1666998 1008197 5226087 103413 1637 1764.8 2034
1-AMINO-9,10-DIKETO-4-[3-(2-SULFOXYETHYLSULFONYL)ANILINO]ANTHRACENE-2-SULFONIC ACID 160207072 181875360 56688940 4972623 35889392 12714394 57152852 6532372 7009184 1257820 164993744 207729136 3275252 23501226 76511968 3479379 1580 1706 2034
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID 302024 224529 672390 655780 62509952 436569120 426317 1714316 127718 243773 616587 658391 51570 43681 118060 6867 1637 1764.8 4183
FAHFA 3:0/22:0 16189895 589749 28198124 2982709 3023531 701752 937135 8293474 777325 15754514 3182453 1140140 539994 203370 258530 76205 72908 98319 19965
L-TYROSYL-L-PROLINE 16702547 15802533 8683508 695866 15064878 12164435 11029895 5391176 7592569 21617464 13766074 13411260 13304016 122480600 12540122 16155418 2699 1764.8 3588
2-(BENZYLTHIO)-6-METHYL-1H-BENZIMIDAZOLE 13944347 14959394 10399091 2167 10461089 28056138 16409720 6633917 12919840 20297846 19754714 9675894 39702244 12552512 11117141 9578909 1637 2167 2034
3,4,5-TRIMETHOXYPHENOL 8540 29519 338418 250822 172788 191508 86382 8540 196197 447527 170810 83834 8540 32473 160120 31244 22489 23315 8540
(1S,3R,4S,5R)-1,3,5-TRIHYDROXY-4-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANECARBOXYLIC ACID 239942 82530 77939056 116202 4115557 74866 129054640 1294523 72428384 7778563 7480758 296742 2342120 572296 6939083 170433 2786 2842 5727
5-[(2-CHLOROACETYL)AMINO]-2-HYDROXY-BENZOIC ACID 2373113 104857 15488196 145379 23526614 212245 1342406 162474 17037306 29435030 2249485 231652 58656 402438 1082594 155394 1637 1764.8 2552
LEU GLY GLY 614483 242512 255321 280976 749901 1405443 1805636 4089845 552930 1550342 212917 1797140 475596 2119133 567549 2248734 2350 2809 2034
2-AMINO-5-CHLORO-4-METHYL-BESYLIC ACID 68248344 85422672 632789 36813800 72998 309517 627911 2929196 421297 18168 8505275 95756 3054 114996 92143 770157 1637 1764.8 2034
5-HYDROXY-7-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-HYDROXYPHENYL)HEPTAN-3-ONE 336224 868483 31475298 450837 534626 360737 197624 101311 74660 276204 1217554 318782 111327 104378 540441 345225 1637 1764.8 2845
THR TYR 756834 241259 320188 61580936 1230564 651449 78461 862286 28973 3340751 392475 846304 4102305 6545439 274149 1058496 1637 2905 2261
ETHYL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE 78950 39555 238429 1622305 302369 1136790 86289 361264 2432904 799314 45194 132145 38563 40340 59691 836833 67097 11670 15619
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID 19164788 22298490 19693572 5625074 153984112 42457856 43498324 5527442 32429518 431921 35142496 30736850 47618364 150667968 56647136 26038 24186 1619955 3523907
4-AMINOTETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACID 13652778 230930 37372984 214423 258778416 148521 92999328 234778 52892772 79355336 21478138 40929 18154916 27356638 77910112 114951 73925 27180 28277
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACID 4698963 1813651 1251683 10387380 2599303 7478355 1741188 8936731 1739804 5914923 6190160 13592357 422705 3478937 3735986 3155885 30176 68497 37287
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPANOIC ACID 259690 58502 833954 1791484 778924 48824 249237 3300818 370893 184842 723545 181102 301144 170653 276644 68231 35961 2563 5120
ALA PRO 118942 11016818 6223106 474157 1874192 26648116 660370 10619265 7358664 31261994 10955199 6573562 9890339 30673550 2463409 29445134 5680 32048 47305
10-NITROOLEIC ACID 94458 140651 5404370 6825124 2638989 5844717 119115 7070504 284173 451049 2608089 8900277 243537 48917 5689 241136 2361 1764.8 2034
N-(4-HYDROXYPHENYL)GLYCINE 238690 7334 873505 1202762 1739928 973496 573268 1872602 721856 1115707 695498 1632840 200507 658659 199012 48686 29834 16749 52461
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID 39783 90349 829770 276655 984848 261567 150020 1178334 11485654 1888072 65167 288003 10902 72403 17359 10468 2258 1764.8 2666
2-HYDROXYBENZENE-1,3-DICARBOXYLIC ACID 767260 281322 2609650 8563720 2333424 8779440 7219907 36585092 5474882 6095362 3254029 9527449 1662271 1932518 1054305 1458328 111842 38785 201162
[(2R)-3-HYDROXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 2685 2685 23053770 165540768 1319010 1987423 47247212 319915 13572398 288204 20758528 2685 29470158 16456215 35204068 758284 2685 1764.8 2034
3,4-DIMETHYLBESYLIC ACID 478822 389538 5075405 4967066 1424337 188602 634606 745751 1453401 79158 796132 57015 246615 348433 342374 46458 1637 1086 2034
2-HYDROXY-4-METHOXY-BENZALDEHYDE 238695 476067 722979 529418 156074 228423 249842 256215 451003 150418 201743 202967 229269 143964 2585679 73137 1886972 889042 783034
CYCLOHEXANE-1,3-DICARBOXYLIC ACID 753015 647569 587349 2964202 192885 3633506 965721 2145423 876456 2009444 1069741 2396933 56578 1708874 1352956 715906 48486 35487 17783
(2S)-2-[(2S,3R,4R)-3,4-DIHYDROXY-5-OXOOXOLAN-2-YL]-2-HYDROXYACETIC ACID 130808792 370787136 22747132 5158694 206045360 55017672 463781056 27928466 260006384 103509504 131310072 83914952 325435584 116516088 64646700 23140494 1637 343334 59910
2-HYDROXY-2-METHYLBUTANEDIOIC ACID 24947440 21506094 12490762 5455803 152900016 53133772 17203286 44763216 22142736 13692018 5552363 31274066 209059264 38012760 23644418 40401120 186375 134629 257137
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID 22084184 21373818 51449432 3721476 97883760 6098576 9393842 3255565 50232536 2582500 710588864 5827371 73395720 32454050 70776992 9779927 22768 23221 7718
N-ACETYLHISTAMINE 15373312 4039763 31468954 154568 112199248 288900 147360 7860116 42412 10728090 570842 87672 20142420 8710919 10018138 157526 27847 31646 32172
GLYCYLGLYCYL-L-LEUCINE 1105675 97499 48932 1260816 5126000 2011108 1183585 2010353 41000 1284544 1331871 5570042 1960672 12672506 141649 5236712 1637 1764.8 2552
4-OXODECANEDIOIC ACID 394144 148761 3859718 13518079 200851 63890 973344 85159 631191 176794 1168519 373300 93153 338907 635870 329211 44701 56974 38926
ATORVASTATIN 115901592 180648640 136109 100494 171677 824902 306510 20924746 62871 8464 144203 109617 17035 78762 7459 6053 1637 6053 25844
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 137377 369878 222900 2728081 399955 441429 914439 31645402 3851599 518880 2065545 135245248 11371 42984 647990 24057860 62852 63660 4054
5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,6-DIMETHOXY-4H-CHROMEN-4-ONE 96008 8037 8919772 327 53976360 36603 9881501 327 70333 1524009 327 327 18435 3803670 1549 327 1797 1764.8 327
ETHOXY-HYDROXY-METHYL-THIOXO-PHOSPHORANE 570854 828490 130689 1046070 150094 649682 1354104 313980 1491950 838988 175963 1312362 345359 405810 970748 592705 469676 1764.8 1531701
VAL GLY VAL 12987129 516808 221375 349034 457428 1090829 1219181 7003749 400271 1229622 1191943 2069807 1535149 3027553 241265 1310707 1902 1764.8 2034
2-METHYL-4-NITRO-BENZOIC ACID 3105472 64027 6115500 32517552 191689 1090907 253181 505354 279360 1889731 831328 5952334 324018 4247849 11549591 242800 12169 26984 31710
(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 821823 856205 10686039 2411666 3993225 12404168 4713535 682995 2022128 694792 1533780 482462 6135770 7031460 1436588 1314799 1637 2160 2034
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID 6258383 2469465 1520398 750110 8122087 21423918 2438914 3283945 1684844 16316260 4054133 11189601 20888872 186104800 666729 14979821 1637 1764.8 388
L-TRYPTOPHYL-L-THREONINE 160448 234892 110318 849198 235027 221480 858671 89229 224762 1124059 157905 395769 1964624 5457914 98324 74535 1637 1764.8 2034
2,6-DIHYDROXY-4-METHYL-BENZOIC ACID 170502 544421 829736 56538976 1055778 1035230 807484 2046678 134709 1076000 985573 1126335 170706 1393357 187016 756210 66783 28174 36141
ACESULFAME 5509 5509 5509 139558 5515983 123388064 5509 298720 5509 2226208 53762 5509 5509 5509 77378 5509 1637 1764.8 2034
2,3-DIHYDROXY-4-METHOXYBENZOIC ACID 359718 24491 1278346 783033 851726 678888 211701 1260368 707937 1062689 143570 387983 86181 426096 315308 365832 1637 1764.8 2034
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID 3040837 33552 119209 38881 177211 172117 3332667 1612903 800566 216545 76193 372951 15181 2446 1234760 86470 1637 3322 2446
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHANOIC ACID 530651808 482161952 7829199 13445901 12197201 14678399 4876509 2593017 638394 429990 5220780 5560887 2315269 3385627 4875805 14547788 41391 44613 56987
(2S,3S,4S,5R,6S)-6-[4-(5,7-DIHYDROXY-3,6-DIMETHOXY-4-OXO-4H-CHROMEN-2-YL)-2-HYDROXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID 75820 52149 2249599 25862 176457376 19501 45590192 431 83392 824612 27120 431 41414 302083 7276 431 1637 431 1491
(2R,3R,4S,5S,6R)-2-[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-CHROMAN-3-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 1319177 132357 33586820 76563 3275677 91150 4748224 283286 7826040 1053548 129354 10245 4892377 196895 8597 343391 1637 1764.8 1510
THREOSE 377100928 155262528 12144219 4208020 16373846 17756114 48265868 12814501 7575972 14545413 19060738 34949372 1070347 36272648 103025016 50708640 1647751 1764.8 3447862
GINSENOSIDE A2 19129356 2227 357813 1510424 3053072 69632 9899622 61629 18657152 1187668 11841716 15942 1328366 354222 26220686 6856 1637 2227 2034
2-[(3-AMMONIO-1-OXOPROPYL)AMINO]-4-METHYLPENTANOATE 1537970 4249260 9323150 12025662 51950400 8737070 3663876 19339788 5046685 15761473 3639629 22941580 19273676 43559516 112572520 10035761 68119 17630 6236
GINKGOLIC ACID 60145 88928 1085094400 2046348 688847 41815612 232797 169650576 72210 3321 336749 3321 37054 3321 3321 3321 3321 6160 4971
3-CARBAZOL-9-YLPROPIONIC ACID 1369 23555 1369 1369 6049 1369 18732 1369 1369 1369 5773 1369 5883 2615 1709119 12308504 2425 1369 1382
6-AMINOPYRIDINE-3-CARBOXYLIC ACID 334745 1389187 678468 237441 148015 1641774 192819 2257068 7947840 1699246 1766150 2753099 1897791 1714618 237716 1290482 29333 17377 70221
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 125101 314730 610337 97055 21517108 211154 1302295 19595 2804200 62491 1199747 92437 1844632 130456 897647 50433 1637 1764.8 2034
3ALPHA-HYDROXY-5ALPHA-ANDROSTAN-17BETA-YL BETA-D-GLUCOPYRANOSIDURONIC ACID 6036523 35374628 23985 181146 25115710 163868 1410888 82443 5635822 29116 12143649 492630 5127743 429372 3802699 28512 952 967 2034
3-AMINO-2-HYDROXY-5-SULFO-BENZOIC ACID 7266844 16699507 142985 142790 2509 12635 48727 115801 5518 12209 7486 6254 135893 925 4010908 115216 1637 1764.8 2034
4-HYDROXYHIPPURIC ACID 10909733 89429096 160104 783473 1264015 468418 5176205 757247680 23401000 2538277 402578 1113146 2564429 1922145 978856 1085115 23481 19064 10633
ETHYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE 84643 1400 217341 1453798 6896414 1071 57392224 1534513 1811364 206679 6051655 2947723 1061754 494599 8681 359088 909 1764.8 2034
(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 291118 179428 120705 785482 2967376 4534 3369846 14709 834247 80408 2171377 18358 117613 71151 3460307 24619 1637 1764.8 2034
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL 424586 8441 692525 174532 1080909 63739 1684966 128973 234848 29843 4403074 133507 6009256 115450 913466 256550 1637 1764.8 2034
(+)-8,11,13-TOTARA-TRIEN-13-OL 10445677 12623981 4512177 1408419 7129951 2768678 1721319 1176181 1467523 1064290 4319548 2754905 2239035 2040409 1396042 553360 159400 711020 1879050
ADGGA 20:1_20:0_20:1 730898 493520 321829 88745 1235088 1412532 400260 708972 130484 24179 313022 347483 864556 198887 135691 14785 2766 1764.8 2034
3-(5-FORMYL-2-HYDROXY-PHENOXY)-4-METHOXY-BENZOIC ACID 349165 581767 41850 376981 98769 13611896 234761 330251 192027 138305 115190 142988 2098162 11022537 1195131 254096 1637 1764.8 2034
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID 9272704 1805408 16242824 8319593 22603002 28261782 21615290 49976344 12463219 19148340 10280496 10848607 5400194 746953 24525228 9603850 4297 10383 2626
3-(3-HYDROXY-4-METHOXYPHENYL)PROPANOIC ACID 1209923 35015 6196431 1902475 1279497 2294846 29992854 62998280 28852014 22505638 2812825 3704564 71179 531934 1032902 132648 2661713 83434 86592
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE 89092 54956 312709 80150 2835080 389342 110666048 1819661 1631885 30882 4790792 184456 829015 306219 6303717 5364 2274 2519 2034
QUINOLINE-2,8-DIOL 338028 94827 649417 475130 1206024 417456 170745 1276786 944100 15500191 216978 189565 343416 1201788 6201812 4194932 50473 15603 69723
CALYCOSIN 807618 55044 6329858 276759 23195 18543 528285 3216171 520097 281134 62658 668 48697 97899 224664 11187 1637 1764.8 668
2,3-DIMETHYLBESYLIC ACID 196332 172262 510035 87705 121920 1459514 1117591 3713526 1024148 1625281 125792 247406 108854 264463 75469 451170 7489 6814 113211
5-FORMYL-2-HYDROXY-3-METHYL-BENZOIC ACID 539083 213116 595171 277830 78806 1373292 629382 1049781 375162 2326308 566349 990747 78806 523734 333653 381270 1880145 1968996 360341
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 25372048 73017624 4723050 2163221 82582584 45182184 54333520 20544936 17601136 12300928 21547774 31140116 23869550 12925981 91178184 8378155 175440 1764.8 131466
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACID 2221762 1271715 381923 837948 1670786 2768067 334495 2092980 553090 2127363 241146 2056590 352163 1879976 1533569 2172646 11066100 1764.8 183142
D-GALACTOPYRANURONIC ACID 584546 27845056 17719 17719 2326329 17719 844577 17719 17719 17719 17719 17719 17719 17719 84458 17719 1637 1764.8 17719
5-[(2S,4R)-4-HYDROXY-5-KETO-1-METHYL-PYRROLIDIN-2-YL]NICOTINIC ACID 858323 1284428 1555338 5306789 1360592 1833681 8264156 24727724 2130651 12873865 3317802 9691476 601067 101673 1905745 523387 5667 1764.8 2000
HEXCER 16:0;2O/18:1;O 19623514 2005212 12799551 6044373 38596428 705800 21787474 7969567 4920970 9075429 83034616 18966462 11500083 46104340 33969756 9342046 714 28339 2034
(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAPENTACOSAN-1-AMINIUM 4-OXIDE 118762368 419371520 58453128 6408793 335945408 41469864 83554984 8949388 195356608 18038622 1713222784 237430176 158165296 246380512 92835688 11077794 12630 6550 2034
HEXCER 16:2;2O/18:0;O 51299180 649517 38367552 19013682 59240364 10091388 67897848 397543 11576763 15150736 28773738 22933228 31132302 46404076 14432887 44313472 1014 1764.8 2034
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDE 2644409 54805 8523786 14411015 6614658 880806 14669961 264674 7525386 5253567 8965945 2580406 758513 2817662 9786087 2831867 6264 7891 2569
3-(4-FLUOROPHENYL)-3-(VERATROYLAMINO)PROPIONIC ACID 2656500 845300 52904 59984 67896 79647 85849 444906 56434 240312 133975 84549 50232 59883 49171036 271668 13876 27853 7907
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 10083758 39960740 2554905 5392485 12949591 6191024 6007373 1569081 4359029 2833799 27569370 7544918 40020872 46676724 4893059 2470185 3125 45537 92088
(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 149378 275860 2025000 471560 1064216 135685 43011544 187964 1339368 271307 894814 52440 12283 19210 340935 214576 1637 1764.8 2034
N-[(2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]ACETAMIDE 5657265 2551376 9733193 460062 32517812 8269528 753780 3059288 9792085 1666535 1632259 8332046 1653252 4171505 168364 593042 4934 3377 28859
3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID 18141016 5417858 89346544 3810384 21195768 13359775 37877236 7098767 118124344 21239970 29761146 4500526 1491740 112162544 22068272 5979800 40225 9925 14754
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 8006682 3485393 1387141 6935671 1777972 29514882 3689855 87473448 3737204 9331851 9628254 63050924 1241880 2960489 802230 5309938 131051 121047 207627
(2R)-3-{[(2,3-DIHYDROXYPROPOXY)(HYDROXY)PHOSPHORYL]OXY}-2-HYDROXYPROPYL HEXADECANOATE 23334746 88051648 61065256 5589134 38660900 46729352 84009104 4585044 79353400 8923776 202833584 59177636 91550760 34697508 35235572 9632380 1637 76638 366396
3-ETHOXY-4-HYDROXYBENZALDEHYDE 232430 40308 2851074 1188416 4316030 391119 1063948 618882 409110 162498 669624 394060 3812654 1721994 477566 88482 442405 1032089 57146
HEXCER 17:1;2O/17:1;O 51299180 4215833 38367552 19013682 59240364 10091388 67897848 397543 11576763 15150736 28773738 22933228 31132302 46404076 14432887 44313472 1014 1764.8 2034
N-[1-(1H-BENZIMIDAZOL-2-YL)ETHYL]BENZENESULFONAMIDE 252674 174811 68560 1365667 16281 421204 192884 19689922 76762 23581 771593 4597062 207904 318745 4707464 1611176 2661 26976 2785
2-[3-[3-HYDROXY-4-(4-HYDROXYPHENYL)-2,5-DIMETHOXY-PHENYL]-5-KETO-2H-FURAN-2-YL]ACETIC ACID 4755251 184333 91423 422168 766288 35459964 3847881 25154396 75211 544514 355783 132080 201907 2326475 3268950 664598 1637 1764.8 2034
2-(6-HYDROXYHEXYL)-3-METHYLENE-SUCCINIC ACID 113021 104591 320156 158424 562435 1710807 22127128 6963237 3623273 1773471 518676 5441132 1207806 341631 152539 1523659 47574 2613 7463
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER 158808016 159277408 69776328 241123984 983854656 284829440 30431766 129890568 65292864 302558816 88927096 439918816 74257840 822009728 2784194560 318371616 70337 62799 46126
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID 227217568 78867752 78782 77302 3299 7776 97247 255389 234518 265782 60762 19058 2573 48706 342197 204513 3682 3365 2573
4-[[4-(4-FLUOROPHENYL)PIPERIDIN-3-YL]METHOXY]-2-METHOXYPHENOL 364309 88757 112121 430705 870417 73420 959284 581048 115936 831787 75540 52535 93268512 5607233 114476 61339 86413 52402 29803
(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC ACID 4381219 408401 7621980 8561005 339937 19411510 64891540 470681 758424 121028592 200043 18355530 215504 1863143 4016383 20230286 18933 24831 33046
CER 18:0;2O/17:0;(3OH) 120299024 381473600 50883768 451580864 13022751 347979520 658037 433992096 742819 165693792 5404891 3539372800 1662110 158059648 567622 512335456 15348 5059 10633
2-(3',3'-DIMETHYL-6-NITRO-SPIRO[CHROMENE-2,2'-INDOLINE]-1'-YL)ETHANOL 5012 4316 1184 17107 6341 116986 14856 2174827 5458 7614 3597 15456 1184 2180 3627 1184 1628 1764.8 2034
FAHFA 4:0/18:0 2424841 431498 779263 949742 424153 175686496 877210 21678994 1342342 8582092 2925869 20468316 986306 649233280 26884 5587028 100157 222081 42623
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE 209118 79514 1008743 6598 427683 1999 782282 19914 1892376 3301 878794 60038 170244 145166 284719 12081 1637 1764.8 2034
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE 910748 1260631 903044 792393 752651 261447 117680 1242457 1079731 310585 799579 500894 1458465 921845 870847 907706 567276 918463 255774
FAHFA 22:4/22:3 27413724 42262944 3142632 1691617 30196820 28178900 3210202 6540874 12238247 166526 11485902 26917102 96154584 8807583 393826 250413 1637 4035 2034
FAHFA 20:1/20:0 23603078 10187501 2266017 735413 23144078 119389656 14890329 7074491 815466 226310 13234460 12977407 25589434 3484168 1660155 183666 3342 4741 2034
FAHFA 18:2/18:1 447405920 256473136 1927909248 1878525312 469654016 1545390976 1288912640 157797328 398913568 118865272 1342393088 289992064 2572963584 1340274432 1707872128 441969888 1002 1764.8 5471
1,3,4-TRIHYDROXY-5-[(E)-3-[2-(4-HYDROXY-3-METHOXY-PHENYL)-7-METHOXY-3-METHYLOL-COUMARAN-5-YL]ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID 57386676 3779193 139659808 9764483 32976206 32207246 1181186816 51389976 473354976 609981504 22221970 31968838 13471851 16999532 21348454 8101568 326259 1764.8 185806
FAHFA 4:0/18:1 13653246 2843683 3262253 427338 13519692 2381912 19916 1036047 207197 453569 422795 8064558 3957023 70944008 8745621 4073901 3455 5363 7840
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY}-1,3,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID 56385076 3746132 139659808 9750383 32835722 32245228 1207536896 50373976 470696480 588017792 22071530 31846942 13435901 17099582 21348454 7997368 522555 1764.8 185806
CAR(DC5:0(3ME)) 7880059 3745591 1604681 6900021 1776204 30949496 3668211 88576032 3811189 9299139 9925906 65796516 1241880 3473674 808159 5677336 154461 125576 209516
PINORESINOL 1430603 243985 7514247 7056767 8598084 845679 3638897 1595631 656494 271161 1419001 1198573 7719401 745124 2035251 793743 859086 1182020 437850
FAHFA 18:3/18:2 1232594 2601 59107748 428847712 3459843 5355976 126045096 962756 33352490 948231 51351336 2601 74530752 41868672 86785904 2012724 2761 2601 4257
3,4-DIHYDROXYBENZALDEHYDE 216458 145396 224517 184743 173522 2001736 64862 374996 153756 159061 526845 122574 64862 25148248 1143347 269491 1637 41416740 13241173
2-[HYDROXY-[(2R)-2-HYDROXY-3-STEAROYLOXY-PROPOXY]PHOSPHORYL]OXYETHYL-TRIMETHYL-AMMONIUM 28268054 101422504 12538592 1845535 66936780 5544991 16901314 3250814 47182560 8062913 182153408 37526148 66057436 88216344 17069702 7059159 1637 1764.8 3622
3-ISOCHROMANONE 20393050 15160652 5976866 13904473 236610512 19856490 74538200 12799009 53621372 15647597 12366721 42014356 217162944 81551624 269191104 23940414 259930 360855 143485
FAHFA 17:0/18:0 10861450 24034084 8655734 5955901 6315169 58667504 3772082 55205904 841564 235471 9857389 82762808 6445567 5420674 235471 505518 1637 1764.8 2034
3-SUCCINOYLPYRIDINE 205158 98777 106676768 145697440 124760 168513 132298 29213 68744 3425000 2460879 247347 152179 132536 83048 154067 29459 78438 31050
(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 441925984 144590304 27721704 17588242 62867372 29628446 57311688 36322464 40968260 173924336 62507156 367193536 17949452 158715392 171631008 238118192 238032 38608 15440
3-METHOXY-4-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-BENZOIC ACID 1838259 797936 7966990 1936706 1052713 534956 1836696 2457471 5328973 2459898 861921 679159 2602720 4330395 3008112 2121311 17555 47350 10522
4-HYDROXYBENZOIC ACID [7-METHYLOL-1-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-5-YL] ESTER 207033 97241 427177 464151 236535 2278486 704052 11703000 218637 1841449 1898261 187029 97241 18367648 226763 714544 857099 1764.8 2034
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 93078928 24439538 31077 20304 70912 18940 1225129 45384556 442738 32954 116559 110242 3756 1286309 92347 2813228 38531 63607 3559
(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 1889765 7294324 2059695 542779 9867529 3230745 3827628 138077 1932269 46116 3112703 76601 974553 372560 1737219 108366 1637 3351 2034
(2S)-2-AMINO-3-(1-FORMYLINDOL-3-YL)PROPIONIC ACID 9830736 4589960 116320 65857 4620288 15137001 6201751 14591095 2196270 5358338 11567322 18358890 527585 254964 28617 367441 4820 6742 11634
2-OXALOBENZOIC ACID 16965 16965 343280 11367188 16965 10877836 16965 464571 1300621 845052 16965 16965 16965 16965 16965 1001544 1637 1764.8 2034
1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE 21931366 7283826 6241549 104482 6673233 2772823 847755 104482 4580412 157913 102079872 1721774 104482 4285814 2223569 115106 1637 1764.8 2034
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE 70731800 78733648 12022 4330 3081 38353 7079626 87184 11718 18026 14684 28833 12806 187412 8622 6372 1637 1764.8 2519
2-[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXY-3-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUTYRIC ACID [4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZYL] ESTER 18933960 14104303 984981 383485 177488 2624149 4799549 8443569 2129681 2170483 1884607 3130509 815645 549167 3107777 3125148 57754 26947 52328
(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 80354432 46563212 10456895 21683860 215150352 62301696 164536160 52655852 15162047 65555624 95376240 119419576 13634425 27886888 16913138 87300272 16129 44895 24875
(1-HYDROXYCYCLOPENTYL)(PHENYL)ACETIC ACID 14562941 22774290 611830 29028824 2007428 79871576 2878832 105630392 712118 1861840 35492976 85617416 11012622 20763918 1074188 72139416 2869637 610662 528168
3-KETO-4H-QUINOXALINE-2-CARBOXYLIC ACID ETHYL ESTER 17458774 25803202 4324575 9968241 36210736 16835478 6636273 11127099 4811499 4213969 19446432 35463156 5063174 9011317 3999500 82122 2773 3023 2034
SCHAFTOSIDE 15202887 2966440 368974 30547 7011621 580102 6000151 149200 1767866 8687 16112847 1184672 720730 1400909 5788983 5802 1637 1764.8 2034
SULFURIC ACID LAURYL ESTER 88677456 73895616 39711536 51955176 300015328 654015040 98660336 74317904 263108336 128080432 765602048 352182240 93614176 59684372 54405248 24063464 17133606 135150 138229008
2-(4,4-DIFLUOROCYCLOHEXYL)ACETIC ACID 49078 42067 59606 150142 991277 633 687148 3199 101549 303608 37290 11886 119436 177149 760953 8657 980 375 307
2-[(1Z)-5-FLUORO-1-[(4-METHANESULFONYLPHENYL)METHYLIDENE]-2-METHYL-1H-INDEN-3-YL]ACETIC ACID 188665 184431 788209 8968815 61021 549022 55297 11989180 207207 297433 14240 11716722 33538 467125 882459 610550 2957 1764.8 2034
CER 18:0;2O/16:0;(3OH) 75514392 130421960 20185616 58080724 36711840 95223328 48534488 122470944 21824028 68724568 77846920 909239168 34134880 30373736 28794468 78049392 4746 1764.8 397283
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 857806 79514 1695400 18597 886233 45398 16357740 20249 201358 3301 1412868 60038 399114 44335 333647 10404 1637 1764.8 2034
2-KETOGLUTARIC ACID DIETHYL ESTER 915118 1182372 1134993 10064154 2004557 5403251 6751621 20106798 3900680 645449 2236870 5405687 109481 431840 779296 1684682 44085 23908 68507
2-(4-HEXOXYPHENYL)ACETIC ACID 3034465 5272635 84166888 3320289 30323564 2691030 562149 3870251 6777047 1642332 1739317 5284149 18075674 9184484 9244381 4094052 310456 136923 95887
CER 19:0;2O/17:0;(3OH) 65184880 167207200 1535714 209880112 3895061 118154808 1536784 209546272 1079293 93327880 6523017 815106240 340231 102557528 203899 416940544 1637 1764.8 133448
PHEOPHORBIDE A 32021116 254086 3455062 653892 9975292 2094816 26363528 520 8065730 1967825 7743062 520 520 662211 417714 538351 1637 1210 520
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 8765107 12021726 9233131 24944064 58093900 60929728 44246868 30139884 4894455 15477442 15169021 40467296 37143752 16669709 64224424 16736469 86208 294905 141366
1-(2-HYDROXYPHENYL)-3-PHENYLPROPANE-1,3-DIONE 143954 307090 231810 105781 240700 194668 192990 340671 486585 89788 315644 72060 180581 144293 147183 54651 312227 9114269 207544
(2E,4E,7R)-11-[(2R,3R)-3-(HYDROXYMETHYL)-4-OXOOXETAN-2-YL]-3,5,7-TRIMETHYLUNDECA-2,4-DIENOIC ACID 193671 902698 218413 7233565 364050 235150 509288 1384440 284457 110559 421402 1118052 71525 100811 244568 54252 4408 1764.8 2034
(2R,3R,3AR,6S,6AR)-2,3,6-TRIHYDROXY-3,3A,6,6A-TETRAHYDRO-2H-FURO[3,2-B]FURAN-5-ONE 590868 30529860 12554 12554 86614 12554 1619297 12554 12554 12554 148497 12554 142547 12554 49622 12554 1637 1764.8 12649
2-(3-METHYLBENZYL)SUCCINIC ACID 2518806 2742679 925947 3581259 33374 769025 457602 679679 544411 101268 862990 540894 193784 4849440 1538085 41566 567276 34981 255774
MGDG O-18:2_16:0 113543840 19708462 51431664 52442464 15300005 43898404 366283 6167150 5256161 269622816 1827609 107304328 162009 31331928 173423 62016136 38556 91868 275427
4-BENZOYLOXYBENZOIC ACID 839612 1556273 19574456 5894972 32978290 8978084 8105005 8482872 24872916 4178153 9989584 13376253 749623 117581040 2590535 15442221 654620 541902 723718
SINAPIC ACID 4714486 218830 1524657 949940 1138552 2376497 11437666 5170855 3891912 3692990 540136 681724 125738 2829786 953432 571979 15060 6541 2034
4-[5-(6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTOXY]-4-KETO-BUTYRIC ACID 206494 4187322 14651913 1234928 369744 773138 95351 2045272 18337358 3104095 136250 7103933 97858 5156947 73111 3062556 1637 1764.8 2034
9-[(9Z)-OCTADEC-9-ENOYLOXY]OCTADECANOIC ACID 1069652928 1236575104 4275691520 1860610176 739385280 3392566784 2096054912 295163200 1148173312 216443888 1689602816 1408164992 2870961408 2058473600 760124544 411273120 5524 1764.8 2034
2-HYDROXY-4-METHOXY-6-METHYL-BENZOIC ACID (7-HYDROXY-8-KETO-7-METHYL-3-PROPYL-5,6-DIHYDRO-1H-ISOCHROMEN-6-YL) ESTER 695221 443375 7387842 9369072 2688583 886353 502420 31227124 2333933 14113480 952431 1445489 371006 377080 1073628 1029450 50952 20932 8139
HEXCER 19:0;2O/15:1;O 19623514 18665148 12799551 6044373 38596428 13716384 21787474 7969567 4920970 9075429 83034616 18966462 15656780 46104340 33969756 9342046 714 28339 2034
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACID 8828809 3734585 17787 86607 580686 87313 188772 324760 173868 9554 429425 32657624 11161 111539 483639 43675 1637 1764.8 2193
CER 17:0;2O/17:0;(3OH) 36319692 197793872 1909754 215424096 1482281 198267840 50648584 363692032 941399 73451160 15498605 1347587072 3651069 92537248 763735 372253600 4746 1764.8 388428
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID 34216308 106858808 27371748 101483 51134648 38658132 8660435 2116261 16022504 1738275 15619452 16494546 10687629 27041912 9497646 2869603 1637 14673 288833
4-(6-KETO-2-METHYL-PYRAN-3-YL)BUTYRIC ACID 938484 425319 191946 189828 1075898 11197039 274737 577077 429328 781619 345164 1019271 69136 156693 199020 1163528 1962798 913818 607210
FAHFA 20:4/18:1 20376602 33628212 10921755 1058220 16490867 26734250 12454227 1139358 9288061 555836 43377180 3930999 77604800 19946932 21093764 74660 1637 1764.8 2034
FAHFA 20:3/20:2 80219328 259805152 8612058 3648130 28113938 15651319 26879700 5533911 5990777 5245658 75444880 314555744 66727568 24747028 17434918 14609013 1637 6299 2034
6-OXO-OCTADECANOIC ACID 733980 1307087 362192480 54094844 14604422 3077696768 103137360 48146304 7676808 2579 9972381 104897552 463214848 12054219 1611603 2016817 2579 1764.8 2034
12(13)EP-9-KODE 7272688 3201640 31934880 66760256 10247898 5151914 23203556 1076689 4093465 2844539 16401017 1757356 2140892 17191798 68971728 11593925 41608 31368 33467
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL 41372420 44843964 10324951 14078991 823108 774237 75798768 155049584 46510916 22882932 7084349 442124 8954663 9065 88265760 111183 24729 32935 3043
BENZOIC ACID [2-OXO-2-(2,4,6-TRIHYDROXYPHENYL)ETHYL] ESTER 1760077 2172310 2523617 10425242 5645297 16187672 20980868 34282512 4298268 5650367 17318140 43403988 3529764 473014624 9015419 39917928 410352 409474 1194738
6-O-FERULOYLCATALPOL 4416798 597924 6996111 7977691 5855833 17803148 15314552 3147260 4049142 5638905 1224962 17481560 588489 6679907 3731548 18949372 27596 27629 10228
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 14145570 10950710 3736628 2694156 2450664 86763624 6933795 938866 5153183 6070781 11220058 55259624 14640185 11568705 6073818 4133827 1637 1764.8 2034
9S-HPOTRE 1506316 236945 3903094 29849810 4239064 1223647 1608379 414235 743155 1318012 1019447 1711073 3092772 1659235 6319635 3051966 47557 7657 3113
FEXOFENADINE 3817349 828915 706201 269376 13295494144 16363526144 25631246 4765433 5366541 1515367 2895087 1020263 599657 898032 1763413 190023 252079 28988 182900
3-[(1E,3E)-HEPTA-1,3-DIENYL]GLUTARIC ACID 5262418 569881 122699168 41642344 7795627 16712157 4663130 5971049 15041895 298573696 9027795 11498169 1847331 4858123 26187104 18043256 17133 31068 18270
1-(CARBOXYMETHYL)CYCLOHEXANECARBOXYLIC ACID 1296256 135960 576709 1101242 338210 243877 1035013 2099374 1131117 1038946 221788 618604 617089 2266588 224423 438014 94808 41063 104800
2,3-DIKETOINDOLINE-5-CARBOXYLIC ACID 1395077 1311441 2431645 8451713 1025319 16826844 1070943 7973390 1136397 1697792 2969988 3219207 508542 5557680 894234 8144609 44398 24132 254652
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 2908132 9846230 2396411 1669354 6941766 10578585 2649212 1885935 3556706 6409535 103659400 451997 8446405 98196608 6824523 797018 1637 1764.8 2034
(2S,3R)-4-METHYLENE-5-OXO-2-PROPYL-3-OXOLANECARBOXYLIC ACID 399757 377883 2090755 6124309 327618 2325774 221540 3659396 2016421 2059206 30783 1908538 55566 327876 336772 3300338 19713 40849 31102
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 1656587 8892792 329593 84284 2279053 33629 959938 33629 1517146 313387 9120318 1884351 2984141 2201052 704811 149638 1637 1764.8 2034
8-[(9Z)-HEXADEC-9-ENOYLOXY]HEXADECANOIC ACID 6339964 7020836 31294654 16124661 5058804 12716643 22602264 717418 44235764 102227 116652432 4472382 3248711 64154148 4898250 11192 2290 2657 2034
FAHFA 15:0/16:0 2705099 1755376 11896 695068 7786 33718004 6209 1903126 12967 6209 2027567 14058311 1382178 416521 6209 19474 1637 1764.8 2034
(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 621454 33749 471765 1207206 983645 3514745 96747 297103 40997 25872360 1708405 176989 57841 1689974 677098 1140109 53502 1764.8 3288
1-(2-METHOXY-6-OXIDANYL-PHENYL)ETHANONE 1316546 483248 26160062 815425 328324 530416800 776689 861005 563512 2002277 784793 619833 112140 75267 1288163 368871 1637 1764.8 8818
(3R,4R,5R)-4,5-DIGALLOYLOXY-3-HYDROXY-CYCLOHEXENE-1-CARBOXYLIC ACID 146080 203403 162239 469211 456761 2272215 369318 740026 263641 6082615 299866 324317 30128778 6693986 723254 540261 26595 24980 48484
FAHFA 20:0/20:0 1783827 834202 209388 19849 618935 18578878 1013288 2097891 2072 2072 947471 779753 671268 361717 104864 2072 3864 1764.8 2072
2-[(4-METHYLBENZYL)THIO]ACETIC ACID 830985 8889760 20232 26058 4387098 218221 485180 75359792 2366694 172513 2359887 8266937 237534 136167 61112 132639 1468 3482 1398
(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 1959773 949660 121237 4250 184261 881196 22681522 1226894 1621471 297053 144036 124612 135001 213490 371373 23893 1637 1764.8 2034
4-[2-[(2-ETHYL-2,3-DIHYDROXY-BUTANOYL)OXYMETHYL]ANILINO]-4-KETO-BUTYRIC ACID 15573049 18634350 8812753 6719609 70073384 3291601 20407814 5318329 117175744 8775499 9149771 6635360 4352855 39161320 20271360 3123675 101816 76819 142999
FAHFA 4:0/16:0 95958 15004199 4248721 5799768 190290 62931504 22400242 115788 180254 42692 566226 13589429 18007504 34047416 9004708 435876 27182 12476 2034
CER 18:1;2O/20:4 56227008 153284672 15171487 1147948 94898912 11662644 9778843 2393585 14099283 1630388 124380160 12798065 437116672 3957154 33221634 2447454 1637 1764.8 2034
7-METHOXY-2-OXO-1H-QUINOLINE-3-CARBOXALDEHYDE 1371673 1372421 330550 1827758 354071 2548823 508892 745608 413337 1031099 1378801 577340 90116 419349 316204 890006 67431 62651 85434
LPC(14:0) 494078 4560424 37731268 19724838 2600642 16359698 542503 2516200 1505812 122601 67141232 2176098 1069447 593662 1329945 39236 1637 1764.8 2034
FAHFA 22:6/20:3 50433112 119532416 186253024 2784669 168621152 27020298 19584078 895138 36726524 160481 141119440 1141126 361336608 13994013 25248366 2764 2764 1764.8 2034
4-HYDROXY-2-METHOXY-BENZALDEHYDE 6825091 11914931 203066576 8891783 70588184 6396082 12592476 7861676 16721139 4213883 4424287 12044684 45980328 23464250 19571518 10299884 1321284 812450 1644382
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID 1609779 2462024 846319 2510911 250087 19265430 559604 327525 3884534 70099080 288658 667282 302693 2302140 1457214 1811014 9271 1764.8 11693
4-ETHYL-5-HYDROXY-3,5-DIMETHYL-FURAN-2-ONE 741777 1400647 167316 1526507 386710 604782 313759 893898 419698 100252 379732 543242 363361 435967 329420 566952 115551 30425 37957
(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 29613666 565646 28666136 1883560 11260933 135202 14022494 365274 72213392 716448 6137015 59163 3853049 3047655 50250028 113395 10738 15926 2034
5-HYDROXY-2-(2-HYDROXY-6-METHOXY-4-METHYL-BENZOYL)-3-METHOXY-BENZOIC ACID METHYL ESTER 457670 340353 8335020 10732254 2954867 959157 910270 722537 2576913 15363756 1091758 1578651 415938 360869 1107715 1128597 50447 22995 21325
4-HYDROXY-2-METHOXY-6-METHYL-BENZOIC ACID [4,5-DIHYDROXY-2-METHYLOL-6-(2,3,4,5,6-PENTAHYDROXYCYCLOHEXOXY)TETRAHYDROPYRAN-3-YL] ESTER 624487 555045 889795 934166 448820 792423 1486737 2456213 347740672 1420504 746667 784397 888788 139500 1229911296 729973 42833 30107 19641
P-HYDROXYPHENYLACETIC ACID 7561895 13533602 229002192 9947588 77870600 7415084 13888039 8757053 18577966 4723089 5098593 13418685 46805828 24887380 20846104 11489610 734391 5599992 2633728
[2-HYDROXY-3-[(E)-OCTADEC-9-ENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 3645380 35744728 7014280 1136459 13517999 2582597 5064236 1159913 7635833 2465998 59896488 3125076 10657856 50255400 9924099 792847 1637 1764.8 2034
(1R,3R,4S,5R)-1,3-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-4,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID 18738466 1393681 2377807 448328 3312401 522544 774174 484769 507701 132061 367737 18070744 463717 1919101 3795576 144912 11093 17434 71319
3-HYDROXYBENZOIC ACID METHYL ESTER 317071 504042 103881 20246 228692 153166 184382 236921 189616 178500 105190 288341 161896 125112 229168 14460 969770 1764.8 52500
5-O-METHYLGENISTEIN 817525 7048 210624 588067 3383763 62762 2549283 1859564 2405615 248401 6341327 2574 48697 7050 5536434 11854 1637 2574 15240
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID 332041824 274375904 86008440 8007496 81356760 771342272 147812480 30907156 102343680 63706068 87970960 432654816 197079424 120164984 78503776 51854520 1637 163637 286131
4,4,4-TRIFLUORO-3-HYDROXY-3-PHENYL-BUTYRIC ACID 5345693 5664140 6018859 8695858 48836192 10407489 1260612 4753972 3415498 2778646 3453463 10373863 3515018 10963296 66818360 4658499 17169 51234 148806
5-HYDROXY-1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE 419331 97213 14932997 20887600 437111 3224764 26689 26689 56998 1164645 1701617 2245981 26689 247616 385164 1447096 47521 42726 2034
4-METHOXYBENZOIC ACID 199393 112277 199453 747709 680441 5207519 116986 2396177 176364 20181022 672755 5435953 288984 692507 20106036 1172859 859086 807386 519418
(Z)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(ACETOXYMETHYL)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]METHYL ESTER 64074 1221587 17006112 363239 192010 178562 64782172 149287312 146074720 127438464 2104974 131974 65061 317213 3985755 342225 7640 49341 9924
PANTETHEINE 6872822 3016263 14409124 353865 1316457 2641719 2033956 344707 1162970 2902539 3149498 1998025 1024450 862050 1950806 1901428 35624 48977 37295
4-(3,4-DIHYDROXYPHENYL)-6,7-DIHYDROXY-2-NAPHTHOIC ACID 134226 36865 8964 8789 14635 11684 23843 151559 119760 11406 154305 44781 56154 30474 23352 8080 106059 142581 32756
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-CARBOXYPYRROLIDINO]-3-KETO-2-METHYL-PROPYL]DISULFANYL]-2-METHYL-PROPANOYL]PROLINE 706108 8746544 801244 10032936 841701 25092264 222890 6548981 1368119 5216560 398576 28761902 10245 1601621 246354 3849874 35539 34211 57096
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 InSource 3.591 435.152 [M+HCO2]- 20 0.291 48739946 0.97 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 609 0.736 999 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Flavins 3.32
TAURODEOXYCHOLIC ACID MSI1 Regular 7.364 498.2886 [M-H]- 80 1.496 32180284 0.973 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 934 0.967 966 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives 7
THREONINE MSI1 Regular 0.579 118.0503 [M-H]- 20 0.799 282332 0.995 L-Threonine (2S,3R)-2-amino-3-hydroxybutanoic acid Threonine HMDB0000167 HMDB C4H9NO3 AYFVYJQAPQTCCC-GBXIJSLDSA-N C[C@@H](O)[C@H](N)C(O)=O 515 0.83 942 981 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 0.79
SUCRALOSE MSI1 InSource 3.36 795.0175 [M+Cl+2i]- 20 1.785 20679403 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 748 0.751 857 975 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C-glycosyl compounds 2.58
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 MSI1 Regular 6.783 407.2799 [M-H]- 80 3.667 30156652 0.969 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 748 0.75 803 897 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 6.64
TAUROCHENODEOXYCHOLIC ACID MSI1 InSource 6.596 514.2833 [M-H]- 80 1.583 42220066 0.987 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 867 0.732 947 966 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives 6.94
CHOLESTEROL SULFATE MSI1 Regular 12.174 465.3043 [M-H]- 80 0.235 8582089 0.919 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 681 0.749 979 993 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 11.76
2-HYDROXYBUTANEDIOIC ACID MSI1 Regular 0.468 115.0033 [M-H-H2O]- 20 0.313 4558377 0.831 Malic acid 2-hydroxybutanedioic acid HMDB0000744 HMDB C4H6O5 BJEPYKJPYRNKOW-UHFFFAOYSA-N OC(CC(O)=O)C(O)=O 646 0.977 989 999 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Beta hydroxy acids and derivatives 0.69
KETOLEUCINE MSI1 Regular 1.781 129.0551 [M-H]- 20 0.284 1764447 0.97 Ketoleucine 4-methyl-2-oxopentanoic acid Ketoleucine HMDB0000695 HMDB C6H10O3 BKAJNAXTPSGJCU-UHFFFAOYSA-N CC(C)CC(=O)C(O)=O 713 0.962 962 962 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 1.41
6-HYDROXYNICOTINIC ACID MSI1 Regular 0.539 138.0192 [M-H]- 20 0.458 5413228 0.997 6-Hydroxynicotinic acid 6-hydroxypyridine-3-carboxylic acid 6-Hydroxynicotinic acid HMDB0002658 HMDB C6H5NO3 BLHCMGRVFXRYRN-UHFFFAOYSA-N OC(=O)C1=CN=C(O)C=C1 619 0.986 986 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 0.9
N-ACETYLTYROSINE MSI1 Regular 1.562 222.0763 [M-H]- 20 1.326 7861091 0.963 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 225 0.669 799 846 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 2.34
N-ACETYL-D-PHENYLALANINE MSI1 Regular 2.471 206.0814 [M-H]- 20 1.475 4665979 0.978 N-acetyl-D-phenylalanine N-acetyl-D-phenylalanine CHEBI:28203 ChEBI C11H13NO3 CBQJSKKFNMDLON-SNVBAGLBSA-N CC(=O)N[C@H](Cc1ccccc1)C(O)=O 982 0.968 991 995 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 2.57
(1R,2R,3R,4R,5R,6R)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL MSI1 InSource 0.654 251.0771 [2M-H]- 40 2.45 4307544 0.983 scyllo-Inositol (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol HMDB0006088 HMDB C6H12O6 CDAISMWEOUEBRE-CDRYSYESSA-N O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 757 0.787 870 952 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclohexanols 1.39
(2R)-2-AMINOBUTANEDIOIC ACID MSI1 Regular 0.506 132.0301 [M-H]- 20 1.333 15032272 0.911 D-Aspartic acid (2R)-2-aminobutanedioic acid HMDB0006483 HMDB C4H7NO4 CKLJMWTZIZZHCS-UWTATZPHSA-N N[C@H](CC(O)=O)C(O)=O 998 0.971 998 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 0.7
N-METHYL-7H-PURIN-6-AMINE MSI1 Regular 2.288 148.0631 [M-H]- 40 2.344 223962 0.957 6-Methyladenine N-methyl-7H-purin-6-amine HMDB0002099 HMDB C6H7N5 CKOMXBHMKXXTNW-UHFFFAOYSA-N CNC1=NC=NC2=C1NC=N2 571 0.782 760 892 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-alkylaminopurines 2.13
PHENYLALANINE MSI1 Regular 1.891 147.0445 [M-H-NH3]- 20 1.381 279030 0.962 L-Phenylalanine (2S)-2-amino-3-phenylpropanoic acid Phenylalanine HMDB0000159 HMDB C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N N[C@@H](CC1=CC=CC=C1)C(O)=O 218 0.655 474 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 2.17
CREATINE MSI1 Regular 0.609 130.0624 [M-H]- 20 0.513 2578351 0.467 Creatine 2-(N-methylcarbamimidamido)acetic acid Creatine HMDB0000064 HMDB C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N 606 0.986 986 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 0.74
SUCROSE MSI1 InSource 0.666 323.0966 [M-H-H2O]- 20 3.159 11047661 0.967 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 899 0.894 911 940 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1.01
GLY-LEU MSI1 Regular 1.696 187.1078 [M-H]- 20 2.092 291096 0.97 Glycylleucine (2S)-2-(2-aminoacetamido)-4-methylpentanoic acid Gly-Leu HMDB0000759 HMDB C8H16N2O3 DKEXFJVMVGETOO-LURJTMIESA-N CC(C)C[C@H](NC(=O)CN)C(O)=O 219 0.667 724 902 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.41
URIDINE MSI1 Regular 0.999 243.0614 [M-H]- 20 2.009 20223927 0.958 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 0.926 932 952 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 1.29
PINITOL MSI1 Regular 0.812 193.0722 [M-H]- 20 2.82 1979689 0.809 D-Pinitol (1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol Pinitol HMDB0034219 HMDB C7H14O6 DSCFFEYYQKSRSV-KLJZZCKASA-N CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O 414 0.703 579 859 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclohexanols 1.29
N-ACETYL-D-TRYPTOPHAN MSI1 Regular 2.114 203.0827 [M-H-C2H2O]- 40 0.494 14234979 0.967 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 878 0.79 976 989 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.93
1-(2-METHYL-3-SULFONIO-PROPANOYL)PYRROLIDINE-2-CARBOXYLATE MSI1 Regular 2.327 182.0815 [M-H-H2S]- 20 1.337 1011791 0.751 1-(2-methyl-1-oxo-3-sulfaniumylpropyl)-2-pyrrolidinecarboxylate 1-(2-methyl-3-sulfonio-propanoyl)pyrrolidine-2-carboxylate 12851887 PubChem C9H15NO3S FAKRSMQSSFJEIM-UHFFFAOYSA-N CC(C[SH2+])C(=O)N1CCCC1C(=O)[O-] 286 0.82 818 929 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.31
GALACTITOL MSI1 Regular 0.584 181.0712 [M-H]- 20 2.248 7235864 0.949 Galactitol (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol Galactitol HMDB0000107 HMDB C6H14O6 FBPFZTCFMRRESA-GUCUJZIJSA-N OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO 961 0.932 974 975 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 1.01
XANTHURENIC ACID MSI1 Regular 0.756 204.0294 [M-H]- 20 0.455 869705 0.967 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 568 0.904 983 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 1.73
METHIONINE MSI1 Regular 0.797 148.0432 [M-H]- 20 0.667 2093443 0.968 L-Methionine (2S)-2-amino-4-(methylsulfanyl)butanoic acid Methionine T3D4328 T3DB C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N [H][C@](N)(CCSC)C(O)=O 589 0.981 972 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.2
OXOADIPIC ACID MSI1 InSource 0.527 115.0763 [M-H-CO2]- 20 1.552 244727 0.953 Oxoadipic acid 2-oxohexanedioic acid Oxoadipic acid HMDB0000225 HMDB C6H8O5 FGSBNBBHOZHUBO-UHFFFAOYSA-N OC(=O)CCCC(=O)C(O)=O 542 0.797 788 930 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 0.9
2-AMINO-3-[(CARBOXYMETHYL)SULFANYL]PROPANOIC ACID MSI1 InSource 0.705 160.0068 [M-H-H2O]- 20 1.18 1705531 0.621 S-Carboxymethyl-L-cysteine 2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid HMDB0029415 HMDB C5H9NO4S GBFLZEXEOZUWRN-UHFFFAOYSA-N NC(CSCC(O)=O)C(O)=O 394 0.733 925 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives 0.95
1-METHYLADENOSINE MSI1 Regular 1.813 280.1037 [M-H]- 20 0.493 723078 0.915 1-Methyladenosine (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol 1-Methyladenosine HMDB0003331 HMDB C11H15N5O4 GFYLSDSUCHVORB-IOSLPCCCSA-N CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N 438 0.685 931 945 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.94
GLYCOURSODEOXYCHOLIC ACID MSI1 Regular 6.226 448.3068 [M-H]- 80 0.15 10480587 0.971 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 411 0.722 965 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 7.41
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID MSI1 Regular 1.026 437.2134 [2M-H]- 20 0.285 63207916 0.982 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 690 0.798 899 900 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 1.51
QUINOLINIC ACID MSI1 Regular 0.771 122.0243 [M-H-CO2]- 20 0.682 11335246 0.961 Quinolinic acid pyridine-2,3-dicarboxylic acid Quinolinic acid HMDB0000232 HMDB C7H5NO4 GJAWHXHKYYXBSV-UHFFFAOYSA-N OC(=O)C1=CC=CN=C1C(O)=O 720 0.999 990 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 0.95
(2S)-1-ACETYLPYRROLIDINE-2-CARBOXYLIC ACID MSI1 Regular 0.859 156.0662 [M-H]- 20 0.381 6223412 0.978 N-Acetylproline (2S)-1-acetylpyrrolidine-2-carboxylic acid HMDB0094701 HMDB C7H11NO3 GNMSLDIYJOSUSW-LURJTMIESA-N [H][C@]1(CCCN1C(C)=O)C(O)=O 747 0.981 999 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 1.38
3-INDOLEPROPIONIC ACID MSI1 Regular 2.589 188.0711 [M-H]- 20 1.357 9008333 0.986 Indole-3-propionic acid 3-(1H-indol-3-yl)propanoic acid 3-Indolepropionic acid HMDB0002302 HMDB C11H11NO2 GOLXRNDWAUTYKT-UHFFFAOYSA-N OC(=O)CCC1=CNC2=CC=CC=C12 840 0.986 985 985 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 3.35
CIS-ACONITIC ACID MSI1 InSource 0.493 129.0189 [M-H-CO2]- 20 1.945 98088 0.703 cis-Aconitic acid (1Z)-prop-1-ene-1,2,3-tricarboxylic acid Cis-Aconitic acid HMDB0000072 HMDB C6H6O6 GTZCVFVGUGFEME-IWQZZHSRSA-N OC(=O)CC(=CC(O)=O)C(O)=O 274 0.661 864 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 0.84
KYNURENIC ACID MSI1 Regular 2.04 188.0345 [M-H]- 20 0.474 2045774 0.71 Kynurenic acid 4-oxo-1,4-dihydroquinoline-2-carboxylic acid Kynurenic acid HMDB0000715 HMDB C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N OC(=O)C1=CC(=O)C2=CC=CC=C2N1 590 0.673 972 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.29
PENTANE-1,2,3,4,5-PENTOL MSI1 InSource 0.636 119.035 [M-H]- 20 0.964 565795 0.977 Pentitol pentane-1,2,3,4,5-pentol 827 PubChem C5H12O5 HEBKCHPVOIAQTA-UHFFFAOYSA-N C(C(C(C(CO)O)O)O)O 604 0.702 907 943 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 1
FORMONONETIN MSI1 Regular 5.239 267.0661 [M-H]- 40 2.082 877760 0.902 Formononetin 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one Formononetin HMDB0005808 HMDB C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 943 0.847 969 979 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids 4'-O-methylisoflavones 5.52
METHYL BETA-D-GALACTOSIDE MSI1 Regular 0.6 193.0707 [M-H]- 20 3.096 450575 1 Methyl beta-galactoside (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol Methyl beta-D-galactoside DB04046 DrugBank C7H14O6 HOVAGTYPODGVJG-VOQCIKJUSA-N CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 294 0.735 537 674 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1.23
1-(4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL)-5-METHYL-PYRIMIDINE-2,4-QUINONE MSI1 Regular 1.888 241.0821 [M-H]- 20 1.048 9072828 0.977 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 477 0.882 867 911 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 1.91
GLUTARIC ACID MSI1 Regular 0.463 131.0349 [M-H]- 20 0.921 17169645 0.94 Glutaric acid pentanedioic acid Glutaric acid HMDB0000661 HMDB C5H8O4 JFCQEDHGNNZCLN-UHFFFAOYSA-N OC(=O)CCCC(O)=O 752 0.991 999 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 0.81
ALPHA-N-PHENYLACETYLGLUTAMINE MSI1 Regular 2.176 263.103 [M-H]- 20 0.535 59427404 0.968 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 574 0.956 977 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.25
SYRINGIC ACID MSI1 Regular 0.909 197.0449 [M-H]- 20 1.9 1083153 0.816 Syringic acid 4-hydroxy-3,5-dimethoxybenzoic acid Syringic acid HMDB0002085 HMDB C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(O)=O 865 0.875 939 984 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Gallic acid and derivatives 2.1
PENCICLOVIR MSI1 InSource 1.761 296.1612 [M-H]- 40 2.66 877789 0.502 Penciclovir 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one Penciclovir HMDB0014444 HMDB C10H15N5O3 JNTOCHDNEULJHD-UHFFFAOYSA-N NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 865 0.82 906 970 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 1.5
LEVULINIC ACID MSI1 Regular 0.643 115.0397 [M-H]- 20 1.762 996474 0.716 Levulinic acid 4-oxopentanoic acid Levulinic acid HMDB0000720 HMDB C5H8O3 JOOXCMJARBKPKM-UHFFFAOYSA-N CC(=O)CCC(O)=O 540 0.659 883 997 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Gamma-keto acids and derivatives 0.94
THREONIC ACID MSI1 Regular 0.53 135.0293 [M-H]- 20 1.389 3339823 0.877 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 824 0.821 931 952 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 0.84
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID MSI1 Regular 0.805 181.0501 [M-H]- 20 1.779 10969013 0.969 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 670 0.812 791 812 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.76
SHIKIMIC ACID MSI1 InSource 0.504 175.0615 [M-H]- 40 2.131 6493860 0.966 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 778 0.714 898 941 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Shikimic acids and derivatves 0.74
HYDROCHLOROTHIAZIDE MSI1 Regular 1.756 295.957 [M-H]- 40 1.955 1697368 0.894 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 762 0.738 895 912 MONA Organic compounds Organoheterocyclic compounds Thiadiazines Benzothiadiazines 1,2,4-benzothiadiazine-1,1-dioxides 2.52
SUCCINIC ACID MSI1 Regular 0.434 117.0188 [M-H]- 20 0.739 13321648 0.944 Succinic acid butanedioic acid Succinic acid HMDB0000254 HMDB C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O 691 0.974 976 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 0.76
TEREPHTHALIC ACID MSI1 Regular 0.505 165.0189 [M-H]- 20 0.365 31268212 0.962 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 625 0.969 988 996 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives P-phthalic acid and derivatives 0.96
INDOLE-3-CARBOXYLIC ACID MSI1 Regular 1.21 160.0399 [M-H]- 20 0.347 1611609 0.979 Indole-3-carboxylic acid 1H-indole-3-carboxylic acid Indole-3-carboxylic acid HMDB0003320 HMDB C9H7NO2 KMAKOBLIOCQGJP-UHFFFAOYSA-N OC(=O)C1=CNC2=CC=CC=C12 610 0.924 999 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids and derivatives 2.31
OXOGLUTARIC ACID MSI1 InSource 0.479 145.0135 [M-H]- 20 1.151 1652780 0.902 Oxoglutaric acid 2-oxopentanedioic acid Oxoglutaric acid HMDB0000208 HMDB C5H6O5 KPGXRSRHYNQIFN-UHFFFAOYSA-N OC(=O)CCC(=O)C(O)=O 411 0.98 851 995 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Gamma-keto acids and derivatives 0.76
CITRIC ACID MSI1 Regular 0.784 191.0189 [M-H]- 20 1.932 928863 0.7 Citric acid 2-hydroxypropane-1,2,3-tricarboxylic acid Citric acid HMDB0000094 HMDB C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(=O)CC(O)(CC(O)=O)C(O)=O 867 0.846 926 993 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 0.63
DEOXYCHOLIC ACID MSI1 InSource 7.748 391.2833 [M-H]- 80 3.813 63878415 0.972 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 873 0.848 910 943 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 6.77
APIGENIN MSI1 Regular 4.379 269.0454 [M-H]- 80 1.103 8465570 0.894 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 667 0.812 948 961 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavones Flavones 3.8
CARGLUMIC ACID MSI1 InSource 0.633 146.0242 [M-H-CHNO]- 20 2.029 1833442 0.614 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 481 0.711 783 966 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.83
UROCANIC ACID MSI1 Regular 0.62 137.035 [M-H]- 20 1.05 353292 0.904 Urocanic acid (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid Urocanic acid HMDB0000301 HMDB C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N OC(=O)C=CC1=CNC=N1 506 0.708 880 999 MONA Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 0.98
ITACONIC ACID MSI1 Regular 0.513 147.0292 [M+OH]- 20 2.413 1549014 0.611 Itaconic acid 2-methylidenebutanedioic acid Itaconic acid HMDB0002092 HMDB C5H6O4 LVHBHZANLOWSRM-UHFFFAOYSA-N OC(=O)CC(=C)C(O)=O 439 0.782 610 869 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Branched fatty acids 0.91
LEUCINIC ACID MSI1 Regular 1.52 131.0708 [M-H]- 20 1.221 650161 0.602 Leucinic acid 2-hydroxy-4-methylpentanoic acid Leucinic acid HMDB0000665 HMDB C6H12O3 LVRFTAZAXQPQHI-UHFFFAOYSA-N CC(C)CC(O)C(O)=O 613 0.819 959 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 1.39
PYRIDOXINE MSI1 InSource 1.29 248.0232 [M-H]- 40 2.255 19759580 0.974 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 680 0.74 786 927 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Pyridoxines 1.6
TRAUMATIC ACID MSI1 Regular 2.388 227.128 [M-H]- 20 1.086 7651522 0.944 Traumatic acid (2E)-dodec-2-enedioic acid Traumatic acid HMDB0000933 HMDB C12H20O4 MAZWDMBCPDUFDJ-VQHVLOKHSA-N OC(=O)CCCCCCCCC=CC(O)=O 650 0.856 955 973 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.58
DHA MSI1 Regular 10 327.2314 [M-H]- 20 2.109 4756861 0.981 Docosahexaenoic acid (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid DHA HMDB0002183 HMDB C22H32O2 MBMBGCFOFBJSGT-KUBAVDMBSA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC(O)=O 666 0.875 886 913 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very long-chain fatty acids 11.24
CORTISONE MSI1 InSource 5.504 419.2093 [M-H]- 20 0.612 2660751 0.95 Cortisone (1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione Cortisone HMDB0002802 HMDB C21H28O5 MFYSYFVPBJMHGN-ZPOLXVRWSA-N [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 340 0.654 913 918 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 5.28
DEOXYURIDINE MSI1 Regular 1.283 227.0665 [M-H]- 20 1.278 12108695 0.966 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 919 0.959 968 972 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 1.45
VANCOMYCIN MSI1 InSource 3.516 723.7087 [M-2H+3i]2- 20 2.535 3908574 0.427 Vancomycin (1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,�.2¹�,¹�.1�,¹².1²�,³³.0¹�,²�.0³�,³�]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid HMDB0014653 HMDB C66H75Cl2N9O24 MYPYJXKWCTUITO-LYRMYLQWSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 827 0.686 865 922 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 6.16
ANSERINE MSI1 Regular 0.783 239.1138 [M-H]- 20 1.8 1593838 0.738 Anserine (2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid Anserine HMDB0000194 HMDB C10H16N4O3 MYYIAHXIVFADCU-QMMMGPOBSA-N CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O 821 0.88 938 990 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 1.23
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOL MSI1 Regular 3.447 238.144 [M-H]- 20 1.769 392991 0.98 Salbutamol 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol HMDB0001937 HMDB C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1 682 0.809 905 965 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzyl alcohols Benzyl alcohols 3.67
2-HYDROXY-3-METHYLBUTANOIC ACID MSI1 Regular 0.614 117.0552 [M-H]- 20 1.677 2771764 0.867 2-Hydroxy-3-methylbutyric acid 2-hydroxy-3-methylbutanoic acid HMDB0000407 HMDB C5H10O3 NGEWQZIDQIYUNV-UHFFFAOYSA-N CC(C)C(O)C(O)=O 561 0.651 848 919 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 1.01
GUANOSINE MSI1 Regular 1.38 282.0844 [M-H]- 40 1.877 3593719 0.968 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 849 0.741 892 897 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.54
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL MSI1 InSource 2.329 595.143 [M-H]- 40 1.178 1693795 1 (2S,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2S,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol 447270 PubChem C10H13N5O4 OIRDTQYFTABQOQ-CRKDRTNXSA-N C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 883 0.743 941 952 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.58
N-ACETYLASPARTIC ACID MSI1 Regular 0.471 174.0402 [M-H]- 20 2.192 8414822 0.929 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 877 0.946 928 970 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 0.78
TYROSINE MSI1 Regular 0.892 163.0396 [M-H-NH3]- 20 0.459 4607527 0.958 tyrosine tyrosine CHEBI:18186 ChEBI C9H11NO3 OUYCCCASQSFEME-UHFFFAOYSA-N NC(Cc1ccc(O)cc1)C(O)=O 599 0.832 984 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1.73
PSEUDOURIDINE MSI1 Regular 0.723 243.0616 [M-H]- 20 1.858 460522 0.802 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 683 0.752 894 982 MONA Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues NA Nucleoside and nucleotide analogues 1.24
NICOTINIC ACID MSI1 Regular 0.713 122.0241 [M-H]- 20 0.682 1588056 0.971 Nicotinic acid pyridine-3-carboxylic acid Nicotinic acid HMDB0001488 HMDB C6H5NO2 PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)C1=CN=CC=C1 468 0.939 943 944 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1.13
(2S)-2-FORMAMIDO-4-(METHYLSULFANYL)BUTANOIC ACID MSI1 Regular 1.109 176.0376 [M-H]- 20 1.57 875023 0.955 N-Formylmethionine (2S)-2-formamido-4-(methylsulfanyl)butanoic acid DB04464 DrugBank C6H11NO3S PYUSHNKNPOHWEZ-YFKPBYRVSA-N [H][C@@](CCSC)(NC=O)C(O)=O 961 0.925 974 996 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 1.41
BETA-AMINOISOBUTYRIC-ACID MSI1 InSource 0.463 117.0194 [M-H]- 40 0.373 1069656 0.957 (S)-b-aminoisobutyric acid (2S)-3-amino-2-methylpropanoic acid beta-aminoisobutyric-acid HMDB0002166 HMDB C4H9NO2 QCHPKSFMDHPSNR-VKHMYHEASA-N C[C@@H](CN)C(O)=O 301 0.665 936 937 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 0.78
TRYPTOPHAN MSI1 Regular 2.177 203.0815 [M-H]- 20 1.897 10209176 0.851 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 912 0.903 942 987 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.56
3-(3-HYDROXYPHENYL)PROPANOIC ACID MSI1 Regular 1.581 331.118 [2M-H]- 20 0.328 42137683 0.976 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 845 0.756 998 999 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.24
GLYCOCHOLIC ACID MSI1 Regular 6.519 464.3017 [M-H]- 80 0.543 1035807281 0.97 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] 270 0.709 897 917 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 6.01
GLUCONIC ACID MSI1 Regular 0.53 177.0397 [M-H-H2O]- 20 2.688 3452724 0.939 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 720 0.715 752 806 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 0.82
CITRULLINE MSI1 Regular 0.553 174.0885 [M-H]- 20 0 8763355 0.418 Citrulline (2S)-2-amino-5-(carbamoylamino)pentanoic acid Citrulline HMDB0000904 HMDB C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N N[C@@H](CCCNC(N)=O)C(O)=O 591 0.689 983 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 1.02
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI1 Regular 2.586 404.2177 [M-H]- 20 0.541 38407647 0.97 (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 744 0.922 975 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.47
CHENODEOXYCHOLIC ACID MSI1 Regular 7.752 783.5786 [2M-H]- 20 0 110365344 0.984 Chenodeoxycholic acid (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]pentanoic acid Chenodeoxycholic Acid HMDB0000518 HMDB C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-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 610 0.67 999 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 6.7
(3S,4R,5R)-1,4,5,6-TETRAHYDROXY-3-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-ONE MSI1 Regular 0.861 161.0447 [M-H-C6H12O6]- 20 2.391 1972655 0.83 Turanose (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one HMDB0011740 HMDB C12H22O11 RULSWEULPANCDV-PIXUTMIVSA-N OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO 746 0.823 811 837 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.09
LITHOCHOLIC ACID MSI1 Regular 8.623 435.3113 [M+CH3COO]- 20 0 62621840 0.981 Lithocholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid Lithocholic acid HMDB0000761 HMDB C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-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[C@]12C)[C@H](C)CCC(O)=O 602 1 994 994 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 8.82
(2S,3R,4S,5R)-OXANE-2,3,4,5-TETROL MSI1 Regular 0.596 131.0344 [M-H-H2O]- 20 2.108 3295311 0.552 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 486 0.701 585 979 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentoses 0.94
GLY-VAL MSI1 Regular 1.052 173.0926 [M-H]- 20 1.303 6882077 0.963 Gly Val Gly-Val METLIN:23847 METLIN C7H14N2O3 STKYPAFSDFAEPH-UHFFFAOYSA-N C(N)C(=O)NC(C(=O)O)C(C)C 446 0.975 900 938 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.16
DODECANEDIOIC ACID MSI1 Regular 2.712 211.1333 [M-H-H2O]- 20 1.116 903588 0.999 Dodecanedioic acid dodecanedioic acid Dodecanedioic acid HMDB0000623 HMDB C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N OC(=O)CCCCCCCCCCC(O)=O 663 0.731 922 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.8
GENISTEIN MSI1 Regular 4.146 269.0452 [M-H]- 80 2.99 49147848 0.947 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 888 0.944 928 937 MONA Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 3.96
CYTIDINE MSI1 Regular 0.92 242.0775 [M-H]- 20 1.669 1420719 0.854 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 818 0.86 919 989 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 1.29
ETHYLMALONIC ACID MSI1 Regular 0.491 131.0344 [M-H]- 20 0.426 1224380 0.928 Ethylmalonic acid 2-ethylpropanedioic acid Ethylmalonic acid HMDB0000622 HMDB C5H8O4 UKFXDFUAPNAMPJ-UHFFFAOYSA-N CCC(C(O)=O)C(O)=O 594 0.719 980 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Branched fatty acids 0.74
PHENYLACETYLGLYCINE MSI1 InSource 2.171 192.0741 [M-H]- 20 0.683 623764 0.968 Phenylacetylglycine 2-(2-phenylacetamido)acetic acid Phenylacetylglycine HMDB0000821 HMDB C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N OC(=O)CNC(=O)CC1=CC=CC=C1 698 0.805 970 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.39
4-ACETAMIDOBUTANOIC ACID MSI1 Regular 0.648 144.066 [M-H]- 20 1.903 3051827 0.965 4-Acetamidobutanoic acid 4-acetamidobutanoic acid 4-Acetamidobutanoic acid HMDB0003681 HMDB C6H11NO3 UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(=O)NCCCC(O)=O 723 0.868 854 930 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 1.1
2-HYDROXY-3-PHENYLPROPANOIC ACID MSI1 Regular 1.866 165.0551 [M-H]- 20 1.713 22421310 0.806 Phenyllactic acid 2-hydroxy-3-phenylpropanoic acid HMDB0000779 HMDB C9H10O3 VOXXWSYKYCBWHO-UHFFFAOYSA-N OC(CC1=CC=CC=C1)C(O)=O 737 0.847 849 997 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.19
TAUROCHOLIC ACID MSI1 Regular 6.651 514.2829 [M-H]- 80 1.603 13149791 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 883 0.908 949 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 6.19
GLUTAMIC ACID MSI1 Regular 0.503 146.0457 [M-H]- 20 1.141 23714818 0.975 L-Glutamic acid (2S)-2-aminopentanedioic acid Glutamic acid HMDB0000148 HMDB C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O 825 0.941 987 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.72
PIMELIC ACID MSI1 Regular 0.485 159.0659 [M-H]- 20 1.192 5327998 0.876 Pimelic acid heptanedioic acid Pimelic acid HMDB0000857 HMDB C7H12O4 WLJVNTCWHIRURA-UHFFFAOYSA-N OC(=O)CCCCCC(O)=O 906 0.979 983 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 0.98
ADIPIC ACID MSI1 Regular 0.479 145.0502 [M-H]- 20 1.184 9714395 0.975 Adipic acid hexanedioic acid Adipic acid HMDB0000448 HMDB C6H10O4 WNLRTRBMVRJNCN-UHFFFAOYSA-N OC(=O)CCCCC(O)=O 869 0.928 971 990 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 0.82
AMINOSALICYLIC ACID MSI1 InSource 0.511 196.0617 [M-H]- 20 0.978 4971270 0.545 Aminosalicylic Acid 4-amino-2-hydroxybenzoic acid Aminosalicylic Acid HMDB0014378 HMDB C7H7NO3 WUBBRNOQWQTFEX-UHFFFAOYSA-N NC1=CC(O)=C(C=C1)C(O)=O 228 0.852 701 999 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminosalicylic acids 0.95
N-ACETYLLEUCINE MSI1 Regular 2.254 172.0973 [M-H]- 20 0.585 975688 0.983 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 705 0.975 994 995 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 1.79
METHYLSUCCINIC ACID MSI1 Regular 0.464 131.0345 [M-H]- 20 0.782 11358641 0.94 Methylsuccinic acid 2-methylbutanedioic acid Methylsuccinic acid HMDB0001844 HMDB C5H8O4 WXUAQHNMJWJLTG-UHFFFAOYSA-N CC(CC(O)=O)C(O)=O 744 0.984 982 995 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 0.86
PHTHALIC ACID MSI1 Regular 0.512 165.0189 [M-H]- 20 1.73 7469684 0.521 Phthalic acid benzene-1,2-dicarboxylic acid Phthalic acid HMDB0002107 HMDB C8H6O4 XNGIFLGASWRNHJ-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1C(O)=O 367 0.669 706 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 1.08
TAURINE MSI1 Regular 0.544 124.0075 [M-H]- 40 0 2709017 0.963 Taurine 2-aminoethane-1-sulfonic acid Taurine HMDB0000251 HMDB C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(O)(=O)=O 534 0.661 961 987 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 0.99
FAMOTIDINE MSI1 Regular 2.742 336.0376 [M-H]- 20 1.532 10889310 0.987 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 398 0.692 742 943 MONA Organic compounds Organoheterocyclic compounds Azoles Thiazoles 2,4-disubstituted thiazoles 2.65
2-ACETAMIDO-4-(METHYLSULFANYL)BUTANOIC ACID MSI1 Regular 1.488 190.0538 [M-H]- 20 1.5 19538340 0.971 N-Acetyl-L-methionine 2-acetamido-4-(methylsulfanyl)butanoic acid HMDB0011745 HMDB C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N CSCCC(NC(C)=O)C(O)=O 979 0.988 991 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 1.58
SALICYLIC ACID MSI1 InSource 1.74 137.0235 [M-H]- 40 0.961 830554 0.904 Salicylic acid 2-hydroxybenzoic acid Salicylic acid HMDB0001895 HMDB C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1O 595 0.828 992 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 1.28
2-METHYLHIPPURIC ACID MSI1 Regular 2.136 192.0658 [M-H]- 20 1.31 2862159 0.984 2-Methylhippuric acid 2-[(2-methylphenyl)formamido]acetic acid 2-Methylhippuric acid HMDB0011723 HMDB C10H11NO3 YOEBAVRJHRCKRE-UHFFFAOYSA-N CC1=CC=CC=C1C(=O)NCC(O)=O 435 0.792 642 806 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 2.65
PROTOCATECHUIC ACID MSI1 Regular 0.526 153.0189 [M-H]- 20 0.581 3599814 0.882 Protocatechuic acid 3,4-dihydroxybenzoic acid Protocatechuic acid HMDB0001856 HMDB C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C=C1 620 0.978 959 965 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 1.03
THEOPHYLLINE MSI1 InSource 1.865 281.0889 [M-H-CH3]- 40 1.239 7416148 0.897 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 475 0.692 647 674 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.2
LUMICHROME MSI1 InSource 3.801 285.0991 [M-H]- 40 2.297 3299840 0.971 LUMICHROME Lumichrome 5326566 PubChem C12H10N4O2 ZJTJUVIJVLLGSP-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 525 0.655 601 812 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Flavins 3.15
DAIDZEIN MSI1 InSource 3.656 333.007 [2M-H]- 40 3.159 31958368 0.964 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 942 0.843 926 933 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 4.55
ISOVALERYLGLYCINE MSI1 Regular 1.632 158.0819 [M-H]- 20 0.916 5978968 0.975 Isovalerylglycine 2-(3-methylbutanamido)acetic acid Isovalerylglycine HMDB0000678 HMDB C7H13NO3 ZRQXMKMBBMNNQC-UHFFFAOYSA-N CC(C)CC(=O)NCC(O)=O 845 0.98 975 996 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.57
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONE MSI2A InSource 1.216 267.0735 [M-H]- 40 1.559 8542264 0.982 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 854 0.792 887 902 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides 2.08
N-(2-HYDROXYPHENYL)ACETAMIDE MSI2A Regular 2.724 150.0557 [M-H]- 20 0.241 8046602 0.978 2'-Hydroxyacetanilide N-(2-hydroxyphenyl)acetamide HMDB0061919 HMDB C8H9NO2 ADVGKWPZRIDURE-UHFFFAOYSA-N CC(=O)NC1=CC=CC=C1O 604 0.971 993 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 2.46
2-HYDOXYBUTYRIC ACID MSI2A Regular 0.569 103.0399 [M-H]- 20 0.9 9020759 0.963 2-Hydroxybutyric acid 2-hydroxybutanoic acid 2-hydoxybutyric acid HMDB0000008 HMDB C4H8O3 AFENDNXGAFYKQO-UHFFFAOYSA-N CCC(O)C(O)=O 642 0.908 869 999 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives Alpha hydroxy acids and derivatives 0.88
9-HYDROXY-NONANOIC ACID MSI2A Regular 3.873 173.1177 [M-H]- 20 1.917 345801 0.904 9-hydroxy pelargonic acid 9-hydroxy-nonanoic acid LMFA01050028 LipidMaps C9H18O3 AFZMICRBFKZNIH-UHFFFAOYSA-N C(CC(O)=O)CCCCCCO 665 0.792 874 939 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 3.16
SULFOACETIC ACID MSI2A InSource 0.493 138.97 [M-H]- 20 0.887 2294420 0.989 sulfoacetic acid sulfoacetic acid Sulfoacetic acid CHEBI:50519 ChEBI C2H4O5S AGGIJOLULBJGTQ-UHFFFAOYSA-N OC(=O)CS(O)(=O)=O 588 0.986 983 999 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 0.78
2-HYDROXY-1-[(3R,5S,8S,10S,11S,13S,14S,17R)-3,11,17-TRIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE MSI2A InSource 6.27 425.2543 [M+CHO2]- 40 2.806 902435 0.866 2-Hydroxy-1-[(3R,5S,8S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone 2-hydroxy-1-[(3R,5S,8S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone 50990134 PubChem C21H34O5 AODPIQQILQLWGS-ZLSPLEKWSA-N C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3C2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O 742 0.705 804 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 5.59
2,3-DIHYDROXY-2-METHYLBUTANOIC ACID MSI2A InSource 0.568 133.0499 [M-H]- 20 1.854 1356605 0.984 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 598 0.788 858 926 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.88
(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 MSI2A Regular 4.506 609.1829 [M-H]- 40 3.45 43041649 0.975 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 910 0.894 938 947 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.39
L-TYROSYL-L-LEUCINE MSI2A InSource 3.733 344.2187 [M-H-C7H6O]- 40 2.504 1122038 0.982 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 631 0.669 776 919 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.42
METHYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE MSI2A Regular 5.104 207.0657 [M-H]- 20 0.735 634545 0.822 trans-methylferulate methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEBI:67379 ChEBI C11H12O4 AUJXJFHANFIVKH-GQCTYLIASA-N COC(=O)C=Cc1ccc(O)c(OC)c1 632 0.841 980 997 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 4.24
(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 1.418 305.0866 [M+Cl]- 20 2.88 7350118 0.94 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 754 0.695 823 889 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 1.29
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACID MSI2A InSource 5.85 319.1911 [M-H-CO2]- 40 2.381 928017 0.991 S-alpha-CEHC 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]propionic acid 12073949 PubChem C16H22O4 AXODOWFEFKOVSH-INIZCTEOSA-N CC1=C(C2=C(CC[C@@](O2)(C)CCC(=O)O)C(=C1O)C)C 782 0.69 808 838 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 6.02
(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 0.587 161.045 [M-2H-H2O]2- 20 2.445 16460977 0.976 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 944 0.838 953 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.03
L-ISOLEUCYL-L-ISOLEUCINE MSI2A Regular 4.262 487.35 [2M-H]- 20 0 3821706 0.983 Ile-Ile L-isoleucyl-L-isoleucine CHEBI:74067 ChEBI C12H24N2O3 BCVIOZZGJNOEQS-XKNYDFJKSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O 610 0.67 999 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.36
2-HYDROXY-2-(PROPAN-2-YL)BUTANEDIOIC ACID MSI2A Regular 0.526 175.0607 [M-H]- 20 1.601 7126244 0.962 2-isopropylmalic acid 2-hydroxy-2-(propan-2-yl)butanedioic acid CHEBI:28635 ChEBI C7H12O5 BITYXLXUCSKTJS-UHFFFAOYSA-N C(C(=O)O)C(C(=O)O)(O)C(C)C 985 0.963 988 996 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.97
(2S,3R)-3-HYDROXYPYRROLIDINIUM-2-CARBOXYLATE MSI2A Regular 0.646 130.0508 [M-H]- 20 1.217 2603362 0.923 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 386 0.684 706 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 0.6
1-(DIMETHYLCARBAMOYL)NIPECOTIC ACID MSI2A Regular 2.186 199.108 [M-H]- 20 1.253 1914724 0.88 1-(Dimethylcarbamoyl)piperidine-3-carboxylic acid 1-(dimethylcarbamoyl)nipecotic acid 3470698 PubChem C9H16N2O3 BKBIGCHIMUUAID-UHFFFAOYSA-N CN(C)C(=O)N1CCCC(C1)C(=O)O 453 0.736 862 997 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 2.1
THR VAL LEU MSI2A Regular 3.01 330.2033 [M-H]- 40 2.9 975972 0.973 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 704 0.697 776 875 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 2.82
(1S,3R,4R,5R)-1,3,4-TRIHYDROXY-5-[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYLOXY]CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 2.369 337.0918 [M-H]- 20 0.34 9806032 0.931 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 841 0.715 997 997 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 2.12
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE MSI2A Regular 4.034 144.0448 [M-H-C2H3NO]- 80 2.452 1845354 0.955 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-] 568 0.723 750 906 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 4.64
3-BROMO-2-CHLORO-6-FLUORO-BENZOIC ACID MSI2A InSource 5.221 646.7001 [M-H-CO2+2i]- 40 1.045 1040900 0.994 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 731 0.774 915 967 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Halobenzoic acids and derivatives 4.32
L-THREONYL-L-LEUCINE MSI2A Regular 1.768 231.1341 [M-H]- 20 1.097 26179327 0.978 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 923 0.785 994 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.28
2-(2-FORMYL-4-METHOXY-PHENOXY)ACETIC ACID MSI2A InSource 2.096 230.9959 [M-H]- 20 0.437 2574980 0.952 2-(2-Formyl-4-methoxyphenoxy)acetic acid 2-(2-formyl-4-methoxy-phenoxy)acetic acid 288639 PubChem C10H10O5 BTPORJVAKLIAGD-UHFFFAOYSA-N COC1=CC(=C(C=C1)OCC(=O)O)C=O 599 0.67 995 996 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 2.7
3,5-DIOXO-4-PROPANOYLCYCLOHEXANECARBOXYLIC ACID MSI2A InSource 1.698 281.0646 [M-H-CO2]- 40 3.326 1100280 0.8 prohexadione 3,5-dioxo-4-propanoylcyclohexanecarboxylic acid CHEBI:137380 ChEBI C10H12O5 BUCOQPHDYUOJSI-UHFFFAOYSA-N C1(CC(C(C(C1)=O)C(=O)CC)=O)C(=O)O 625 0.657 731 828 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Beta-diketones 1.75
3-PHENOXYPROPANOIC ACID MSI2A Regular 2.466 165.0552 [M-H]- 20 1.759 411942 0.748 3-Phenoxypropionic acid 3-phenoxypropanoic acid HMDB0002229 HMDB C9H10O3 BUSOTUQRURCMCM-UHFFFAOYSA-N OC(=O)CCOC1=CC=CC=C1 477 0.762 868 981 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives 3-phenoxypropionic acids 3-phenoxypropionic acids 2.41
METHYL VANILLATE MSI2A InSource 3.015 261.0071 [M-H-CH3]- 40 2.168 297345 0.775 Methyl vanillate methyl 4-hydroxy-3-methoxybenzoate Methyl vanillate HMDB0240266 HMDB C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N COC(=O)C1=CC(OC)=C(O)C=C1 808 0.763 839 905 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives M-methoxybenzoic acids and derivatives 3.5
2,4-DICHLORO-5-(DIMETHYLSULFAMOYL)BENZOIC ACID MSI2A Regular 1.741 594.9147 [2M-H+2i]- 20 0.757 7619723 0.984 2,4-Dichloro-5-(dimethylsulfamoyl)benzoic acid 2,4-dichloro-5-(dimethylsulfamoyl)benzoic acid 886433 PubChem C9H9Cl2NO4S BWISMTLOBZXEIC-UHFFFAOYSA-N CN(C)S(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)Cl)Cl 277 0.713 929 929 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 2.58
L-PHENYLALANYL-L-ASPARAGINE MSI2A Regular 2.125 278.1134 [M-H]- 20 2.236 281641 0.928 Phe-Asn L-phenylalanyl-L-asparagine CHEBI:73633 ChEBI C13H17N3O4 BXNGIHFNNNSEOS-UWVGGRQHSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(O)=O 747 0.677 860 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.78
4-HYDROXY-8-METHOXYQUINOLINE-2-CARBOXYLIC ACID MSI2A Regular 2.79 218.0449 [M-H]- 20 0.558 1167242 0.966 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 597 0.958 987 995 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.48
1,3,7-TRIMETHYLURIC ACID MSI2A InSource 1.777 209.0679 [M-H-CH3]- 40 2.296 692503 0.868 1,3,7-Trimethyluric acid 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 1,3,7-Trimethyluric acid HMDB0002123 HMDB C8H10N4O3 BYXCFUMGEBZDDI-UHFFFAOYSA-N CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C 775 0.674 865 952 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.28
5-(BETA-D-GLUCOPYRANOSYLOXY)-2-HYDROXYBENZOIC ACID MSI2A InSource 1.259 285.0613 [2M-H]- 40 0.151 5480004 0.972 2,5-dihydroxybenzoic acid 5-O-beta-D-glucoside 5-(beta-D-glucopyranosyloxy)-2-hydroxybenzoic acid CHEBI:136772 ChEBI C13H16O9 CBTFERBMQQAROP-BZNQNGANSA-N O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=C(O)C=C2)C(O)=O)CO 546 0.773 958 973 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 1.26
ETHANESULFONIC ACID MSI2A InSource 0.548 139.0071 [M-H]- 40 0.071 354184 0.955 Ethanesulfonic Acid ethanesulfonic acid DB03635 DrugBank C2H6O3S CCIVGXIOQKPBKL-UHFFFAOYSA-N CCS(O)(=O)=O 600 1 999 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 1.53
PICEATANNOL MSI2A InSource 3.193 323.0592 [M+Cl]- 40 2.781 312899 0.731 3,3',4'5-Tetrahydroxystilbene 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol Piceatannol HMDB0004215 HMDB C14H12O4 CDRPUGZCRXZLFL-OWOJBTEDSA-N OC1=CC(C=CC2=CC(O)=C(O)C=C2)=CC(O)=C1 628 0.693 803 916 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Stilbenes NA Stilbenes 4.03
L-TYROSYL-L-PHENYLALANINE MSI2A InSource 3.584 327.1349 [2M-H]- 40 2.682 159957 0.857 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 649 0.679 806 952 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.69
(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 InSource 3.906 475.182 [M+CHO2]- 20 2.153 2699061 0.858 (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 968 0.826 972 978 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 3.19
FAHFA 3:0/20:0 MSI2A InSource 12.005 383.2564 [M-H]- 20 1.805 592659 0.387 FAHFA 3:0/20:0 MDLB:0213932 MS-DIAL LipidBlast C23H44O4 CHVBDSRTWKANFW-UHFFFAOYNA-N CCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CC 448 0.753 654 711 MDLB-NEG 12.24
(3S,6S)-3-(4-HYDROXYBENZYL)-6-METHYLOL-PIPERAZINE-2,5-QUINONE MSI2A InSource 2.001 299.1147 [2M-H]- 40 2.437 198769 0.812 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 688 0.651 761 926 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.56
3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2A InSource 2.555 165.1026 [M-H]- 20 2.157 294784 0.508 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 460 0.733 748 924 MONA Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.19
L-THREONYL-L-VALINE MSI2A Regular 1.182 217.1185 [M-H]- 20 1.112 12470363 0.965 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 912 0.966 990 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.01
1,1-DIKETO-1,2-THIAZOLIDINE-3-CARBOXYLIC ACID MSI2A InSource 1.715 311.0441 [M+OH]- 40 0.71 457554 0.97 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 429 0.664 958 984 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 0.88
DEOXYCYTIDINE MSI2A InSource 1.196 226.091 [M-H]- 20 2.03 651455 0.771 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 279 0.722 783 993 MONA Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 1.39
4-OXO-HEXANOIC ACID MSI2A Regular 1.725 129.0551 [M-H]- 20 1.401 113048 0.957 4-keto-n-caproic acid 4-oxo-hexanoic acid LMFA01060009 LipidMaps C6H10O3 CLJBDOUIEHLLEN-UHFFFAOYSA-N C(C(CCC(O)=O)=O)C 366 0.716 603 998 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.33
COPROCHOLIC ACID MSI2A Regular 8.304 449.3256 [M-H]- 80 3.639 684756 0.977 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 732 0.744 785 944 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 8.68
PA 16:0_22:4 MSI2A InSource 10.43 391.2883 [M-H]- 20 0.98 17755880 0.848 PA 16:0_22:4 MDLB:0344227 MS-DIAL LipidBlast C41H73O8P CPSCJVMWDDWCDL-BHYOAKPMNA-N CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCC=C/CC=C/CC=C/CC=C/CC 423 0.737 802 807 MDLB-NEG 11.16
SULFURIC ACID [4-(7-HYDROXY-4-OXO-1-BENZOPYRAN-3-YL)PHENYL] ESTER MSI2A Regular 2.626 333.0073 [M-H]- 40 1.936 12749356 0.977 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 788 0.772 894 902 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 3.49
12-KETODEOXYCHOLIC ACID MSI2A Regular 7.172 389.2695 [M-H]- 80 3.659 5808786 0.977 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 570 0.662 699 766 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 6.86
(1S,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID MSI2A InSource 1.571 271.0801 [M-H-C9H6O3]- 40 2.094 1372737 0.932 (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 775 0.752 852 928 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 1.79
3-HYDROXY-4,5-DIMETHOXY-BENZOIC ACID (3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL) ESTER MSI2A InSource 3.096 291.0177 [M-H-C6H10O5]- 40 1.802 1114836 0.934 [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate 3-hydroxy-4,5-dimethoxy-benzoic acid (3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl) ester 45359580 PubChem C15H20O10 CXFDTBRNJQYDLK-UHFFFAOYSA-N COC1=CC(=CC(=C1OC)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O 830 0.703 918 977 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Hydrolyzable tannins 2.42
2-(ETHYLTHIO)-6-METHOXY-1H-BENZIMIDAZOLE MSI2A InSource 4.329 328.0758 [M-H]- 40 1.948 822710 0.941 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 849 0.678 906 955 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 4.34
DEHYDROEPIANDROSTERONE SULFATE MSI2A InSource 5.943 471.2421 [2M-H]- 80 0.205 467943859 0.974 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 625 0.733 986 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 6.2
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACID MSI2A InSource 5.7 262.0367 [2M-H]- 20 2.334 429922 0.915 clopidogrel carboxylic acid (2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid CHEBI:83504 ChEBI C15H14ClNO2S DCASRSISIKYPDD-UHFFFAOYSA-N OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl 736 0.702 851 964 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 4.83
ISOBUTYRYLGLYCINE MSI2A Regular 1.001 144.0661 [M-H]- 20 0.813 4564760 0.875 Isobutyrylglycine 2-(2-methylpropanamido)acetic acid Isobutyrylglycine HMDB0000730 HMDB C6H11NO3 DCICDMMXFIELDF-UHFFFAOYSA-N CC(C)C(=O)NCC(O)=O 691 0.775 975 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.13
(2S)-3-(4-HYDROXYPHENYL)-2-[[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]AMINO]PROPIONIC ACID MSI2A InSource 9.546 442.2962 [M-H]- 40 1.833 898004 0.997 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 958 0.851 974 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 10.01
(2S)-3-(ALPHA-D-GALACTOPYRANOSYLOXY)PROPANE-1,2-DIYL DIHEXADECANOATE MSI2A InSource 11.085 551.3441 [M+CH3COO]- 20 1.123 3471160 1 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 318 0.653 875 958 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosyldiacylglycerols 11.08
1-FORMYLPROLINE MSI2A Regular 0.726 142.0508 [M-H]- 20 0.95 417639 0.939 1-Formylpyrrolidine-2-carboxylic acid 1-formylproline 96434 PubChem C6H9NO3 DHDRGOURKDLAOT-UHFFFAOYSA-N C1CC(N(C1)C=O)C(=O)O 483 0.69 833 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.24
2-CARBAMOYLNICOTINIC ACID MSI2A Regular 0.826 165.03 [M-H]- 20 0.439 4417040 0.855 2-Carbamoylpyridine-3-carboxylic acid 2-carbamoylnicotinic acid 258810 PubChem C7H6N2O3 DIABIDLZBNRSPR-UHFFFAOYSA-N C1=CC(=C(N=C1)C(=O)N)C(=O)O 587 0.815 970 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1
FAHFA 3:0/24:1 MSI2A Regular 12.661 437.3617 [M-H]- 20 1.817 1096285 0.93 FAHFA 3:0/24:1 MDLB:0213948 MS-DIAL LipidBlast C27H50O4 DIIDMJIWFMYVKD-YPKPFQOONA-N CCCCCCCCCCC=C/CCCC(CCCCCCCC(O)=O)OC(=O)CC 489 0.723 618 665 MDLB-NEG 12.24
PREGNENOLONE SULFATE MSI2A Regular 6.388 395.1892 [M-H]- 80 0.306 1495440 0.951 3beta-Hydroxypregn-5-en-20-one sulfate [(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-5-yl]oxidanesulfonic acid Pregnenolone sulfate HMDB0060382 HMDB C21H32O5S DIJBBUIOWGGQOP-QGVNFLHTSA-N CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O 522 0.668 966 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 6.45
(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 0.64 161.0451 [M-H-C6H12O6]- 20 2.337 39195402 0.982 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 839 0.855 869 891 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.03
BETA-GENTIOBIOSE MSI2A Regular 1.188 221.0659 [M-H-C4H8O4]- 20 1.726 1424969 0.963 beta-D-Glcp-(1->6)-beta-D-Glcp beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranose Beta-gentiobiose CHEBI:71422 ChEBI C12H22O11 DLRVVLDZNNYCBX-LIZSDCNHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 672 0.696 793 881 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1.02
3,6-BIS(4-HYDROXY-3-METHOXYPHENYL)-HEXAHYDROFURO[3,4-C]FURAN-1,4-DIONE MSI2A InSource 3.281 341.1029 [2M-H]- 20 2.276 4127011 0.819 Dehydrodiferulic dilactone 3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1,4-dione HMDB0033876 HMDB C20H18O8 DNJFYRXUTBVKIJ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12)C1=CC(OC)=C(O)C=C1 784 0.738 811 838 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Lignan lactones NA Lignan lactones 4.13
(Z)-9,12,13-TRIHYDROXYOCTADEC-15-ENOIC ACID MSI2A Regular 5.376 329.2331 [M-H]- 40 3.017 3720603 0.974 MEGxp0_001061 (Z)-9,12,13-trihydroxyoctadec-15-enoic acid 24066906 PubChem C18H34O5 DNWUYCUUEGGVPR-CLTKARDFSA-N CC/C=CCC(C(CCC(CCCCCCCC(=O)O)O)O)O 880 0.81 905 980 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 5.69
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID MSI2A Regular 1.623 227.1029 [M-H]- 20 1.24 9517442 0.89 (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 233 0.702 848 954 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.48
5-(2-CARBOXY-3-HYDROXY-5-METHOXY-PHENYL)-6-KETO-4-METHYL-PYRAN-2-CARBOXYLIC ACID MSI2A InSource 3.424 283.028 [M-H-C2O3]- 40 1.964 12092115 0.949 Alternarian acid 5-(2-carboxy-3-hydroxy-5-methoxy-phenyl)-6-keto-4-methyl-pyran-2-carboxylic acid 23928054 PubChem C15H12O8 DTWGKAWUEOJXKI-UHFFFAOYSA-N CC1=C(C(=O)OC(=C1)C(=O)O)C2=C(C(=CC(=C2)OC)O)C(=O)O 687 0.651 776 788 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Methoxybenzoic acids and derivatives 3.32
5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-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-CHROMONE MSI2A InSource 6.074 313.2384 [M+Cl]- 40 2.764 438835 0.748 Pectolinarin 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-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-chromone 168849 PubChem C29H34O15 DUXQKCCELUKXOE-CBBZIXHGSA-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(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O 621 0.743 809 898 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 5.24
(2S)-2-[[(2S)-2-AMINO-4-METHYL-PENTANOYL]AMINO]SUCCINIC ACID MSI2A InSource 1.065 407.1671 [M-H]- 40 2.265 997066 1 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 841 0.745 894 944 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.14
2-ACETAMIDO-2-DEOXY-D-GALACTITOL MSI2A Regular 0.653 222.0972 [M-H]- 20 2.86 26091991 0.945 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 970 0.892 972 983 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 1.28
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACID MSI2A Regular 6.6 449.2905 [M+CH3COO]- 20 0.057 34411413 0.982 7-oxolithocholic acid 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid LMST04010150 LipidMaps C24H38O4 DXOCDBGWDZAYRQ-AURDAFMXSA-N C1C[C@H](C[C@]2(CC([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])=O)[H])O 580 0.874 986 991 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 6.7
L-TRYPTOPHYL-L-PROLINE MSI2A Regular 3.162 300.1351 [M-H]- 40 1.704 758913 0.976 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 762 0.728 923 932 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.55
3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 0.9 181.0502 [M-H]- 20 1.732 63028845 0.968 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 970 0.987 984 989 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.81
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID MSI2A InSource 9.826 279.2323 [M-H-H2O]- 80 1.551 1045816 0.98 9(10)-EpOME 8-[(2S,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]caprylic acid 12097313 PubChem C18H32O3 FBUKMFOXMZRGRB-XKJZPFPASA-N CCCCC/C=CC[C@@H]1[C@@H](O1)CCCCCCCC(=O)O 660 0.704 871 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 9.24
VANYLGLYCOL MSI2A Regular 2.723 165.0553 [M-H-H2O]- 20 1.464 615180 0.888 Vanylglycol 1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol Vanylglycol HMDB0001490 HMDB C9H12O4 FBWPWWWZWKPJFL-UHFFFAOYSA-N COC1=CC(=CC=C1O)C(O)CO 394 0.712 695 815 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 2.46
4-(1-BUTYLHEPTYL)BESYLIC ACID MSI2A InSource 8.37 297.2432 [M-H]- 80 1.11 6106054 0.79 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 886 0.766 942 949 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 8.33
GLYCYL-L-PHENYLALANYL-L-PHENYLALANINE MSI2A InSource 4.168 334.177 [2M-H]- 40 2.456 277878 0.987 Gly-Phe-Phe glycyl-L-phenylalanyl-L-phenylalanine CHEBI:73915 ChEBI C20H23N3O4 FEUPVVCGQLNXNP-IRXDYDNUSA-N NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 639 0.651 808 931 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 3.97
2-BENZOYLBENZOIC ACID MSI2A InSource 4.726 350.1063 [M-H]- 40 1.27 4282065 0.994 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 531 0.667 856 926 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 4.61
1-OXIDOPYRIDIN-1-IUM-2-CARBOXYLIC ACID MSI2A Regular 0.85 138.0192 [M-H]- 20 0.563 1970771 0.898 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-] 606 0.786 985 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1.14
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID MSI2A Regular 2.551 269.1383 [M-H-H2O]- 20 2.552 535712 0.912 (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid (E)-3,10-dihydroxy-4,9-dimethyl-dodec-6-enedioic acid 129008872 PubChem C14H24O6 FIDISSFBBFUTOK-ONEGZZNKSA-N CC(C/C=C/CC(C)C(CC(=O)O)O)C(CC(=O)O)O 745 0.679 816 933 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 2.92
5-HYDROXY-2-(4-HYDROXYPHENYL)-7-[[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(3R,4R,5R)-3,4,5-TRIHYDROXY-6-METHYL-2-OXANYL]OXYMETHYL]-2-OXANYL]OXY]-1-BENZOPYRAN-4-ONE MSI2A InSource 4.164 351.2174 [M-H-C12H20O9]- 40 3.075 546358 0.44 5-Hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one 91746267 PubChem C27H30O14 FKIYLTVJPDLUDL-WAEXOFCTSA-N CC1[C@@H]([C@H]([C@H](C(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)O)O)O)O)O)O)O)O 438 0.748 744 874 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.01
N-ARACHIDONOYL L-SERINE MSI2A InSource 9.153 328.2491 [M-H-CH2O]- 40 0.121 621560 0.99 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 548 0.744 972 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 9.1
5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE MSI2A Regular 4.062 301.0714 [M-H]- 40 3.157 4931402 0.906 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 903 0.804 921 942 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 3'-O-methylated flavonoids 4.14
2-METHYLPROPIONIC 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 MSI2A InSource 0.942 293.0501 [M-H-C4H8O2]- 20 2.73 2774176 0.776 [(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-methylpropanoate 2-methylpropionic 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 75368745 PubChem C16H28O12 FUUXIPLOLSVADM-MMEOWKKZSA-N CC(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 612 0.667 700 865 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 1.69
3-HYDROXYPHENYLACETIC ACID MSI2A Regular 1.161 107.0497 [M-H-CO2]- 20 0.392 310569 0.971 3-Hydroxyphenylacetic acid 2-(3-hydroxyphenyl)acetic acid 3-Hydroxyphenylacetic acid HMDB0000440 HMDB C8H8O3 FVMDYYGIDFPZAX-UHFFFAOYSA-N OC(=O)CC1=CC(O)=CC=C1 633 0.896 949 949 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2
2-(2-ACETAMIDOPHENOXY)ACETIC ACID MSI2A Regular 2.764 150.0555 [M-H-C2H2O2]- 20 0.743 820542 0.874 [2-(Acetylamino)phenoxy]acetic acid 2-(2-acetamidophenoxy)acetic acid 235544 PubChem C10H11NO4 FXAVGVSUKFCXDK-UHFFFAOYSA-N CC(=O)NC1=CC=CC=C1OCC(=O)O 645 0.94 986 997 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 2.59
ALPHA-D-GALACTOPYRANOSYL-(1->6)-ALPHA-D-GALACTOPYRANOSYL-(1->6)-D-GLUCOSE MSI2A Regular 0.684 503.1599 [M-H]- 20 2.523 5505358 0.975 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 902 0.868 910 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.26
L-ASPARAGINYL-L-PROLINE MSI2A Regular 1.057 228.0981 [M-H]- 20 0.631 8037763 0.979 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 499 0.864 830 848 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.97
2-(3-KETO-4H-1,4-BENZOXAZIN-2-YL)ACETIC ACID MSI2A Regular 1.225 206.0449 [M-H]- 20 1.024 5896498 0.968 (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 410 0.71 941 990 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Benzoxazinones 2.21
2-HYDROXY-2-(PHENYLFORMAMIDO)ACETIC ACID MSI2A Regular 0.592 176.0348 [M-H-H2O]- 20 0.424 1530221 0.958 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 562 0.874 974 989 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 1.46
5-ACETAMIDO-2-HYDROXYBENZOIC ACID MSI2A Regular 2.14 150.0561 [M-H-CO2]- 40 2.135 96486 0.973 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 774 0.698 895 966 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 1.39
FAHFA 24:1/22:0 MSI2A InSource 12.755 425.3617 [M-H]- 20 1.391 470952 0.69 FAHFA 24:1/22:0 MDLB:0213404 MS-DIAL LipidBlast C46H88O4 GMUJZFNTVZPWOI-HNENSFHCNA-N CCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCC=C/CCCCCCCCCC 625 0.72 939 994 MDLB-NEG 12.46
[(2S)-3-[[(2R)-3-[(Z)-OCTADEC-9-ENOYL]OXY-2-OXIDANYL-PROPOXY]-OXIDANYL-PHOSPHORYL]OXY-2-OXIDANYL-PROPYL] (Z)-OCTADEC-9-ENOATE MSI2A InSource 10.473 564.5083 [M-H]- 20 0.693 38090022 1 Nis(monooleoylglycero)phosphate (S,R Isomer) [(2S)-3-[[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] (Z)-octadec-9-enoate 91746116 PubChem C42H79O10P GNCZTBXGLUHKAP-LXNLGIMZSA-N CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=CCCCCCCCC)O 473 0.695 928 928 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Lysobisphosphatidic acids Lysobisphosphatidic acids 10.9
(2S,3R,4S,5S,6R)-2-[4-[(3R,3AS,6S,6AR)-3A-HYDROXY-3-(4-HYDROXY-3-METHOXY-PHENYL)-3,4,6,6A-TETRAHYDRO-1H-FURO[3,4-C]FURAN-6-YL]-2-METHOXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 4.796 399.1082 [M-H-C6H10O5]- 40 3.917 2239016 0.735 CHEMBL479730 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol 21591950 PubChem C26H32O12 GQLQVPZSTWXDBQ-ZOKOZUFBSA-N COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 561 0.684 707 772 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Lignan glycosides Lignan glycosides 4.38
SULFURIC ACID [(8R,9S,10R,13S,14S,17S)-3-KETO-10,13-DIMETHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL] ESTER MSI2A InSource 6.19 479.2473 [M-H]- 80 1.169 1218894 0.799 Boldenone sulfate sulfuric acid [(8R,9S,10R,13S,14S,17S)-3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester 29974768 PubChem C19H26O5S GSLOLTKGVZFNKZ-DYKIIFRCSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=CC(=O)C=C[C@]34C 667 0.723 937 972 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 6.1
(2R,3R,4S,5R)-2-(HYDROXYMETHYL)-6-[[(2R,3S,4R,5R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)-3-OXANYL]OXY]OXANE-3,4,5-TRIOL MSI2A InSource 1.252 561.2003 [M+CHO2]- 20 2.46 3253054 0.944 4-O-beta-D-galactopyranosyl-D-glucopyranose (2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]oxane-3,4,5-triol 69301022 PubChem C12H22O11 GUBGYTABKSRVRQ-JMNOBNSJSA-N C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O 836 0.735 856 944 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1.01
(2Z)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROP-2-ENOIC ACID MSI2A InSource 1.244 165.0556 [M-H]- 40 1.813 384265 0.969 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 660 0.653 851 901 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 2.18
L-VALYL-L-THREONINE MSI2A Regular 1.535 217.1184 [M-H]- 20 1.117 71382222 0.96 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 940 0.939 982 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.98
7-OXABICYCLO[2.2.1]HEPTANE-2,3-DICARBOXYLIC ACID MSI2A Regular 0.642 185.0449 [M-H]- 20 2.69 2011781 0.762 endothall 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid 3225 PubChem C8H10O5 GXEKYRXVRROBEV-UHFFFAOYSA-N C1CC2C(C(C1O2)C(=O)O)C(=O)O 218 0.653 295 623 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 0.87
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID MSI2A Regular 2.483 294.0541 [M-H]- 20 0.582 7105576 0.907 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 744 0.981 995 996 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 3.23
3,17-ANDROSTANEDIOL GLUCURONIDE MSI2A InSource 5.414 331.1759 [M-H]- 40 2.668 1292963 0.958 3,17-Androstanediol glucuronide LMST05010037 LipidMaps C25H40O8 GYNWSIBKBBWJJW-WWLGJQRMSA-N [C@]12([C@](CC[C@]3([C@]1(CC[C@@H]3O)[H])C)([C@@]4([C@@](CC2)(C[C@@H](CC4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(=O)O)[H])C)[H])[H] 716 0.691 829 966 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 5.85
(1S,4AS,5S,6S,7R,7AS)-5,6,7-TRIHYDROXY-7-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID METHYL ESTER MSI2A InSource 1.276 269.0654 [M-H]- 20 3.75 4429684 0.862 Lamalbid (1S,4aS,5S,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester 21637592 PubChem C17H26O12 HHDWDLBSGSYIQQ-GNDDPXJISA-N C[C@]1([C@@H]2[C@H]([C@@H]([C@@H]1O)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)O 708 0.65 736 776 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Iridoid O-glycosides 1.95
4-KETODODECANEDIOIC ACID MSI2A InSource 2.934 243.1225 [M-H]- 20 1.33 1175014 0.816 4-Oxododecanedioic acid 4-ketododecanedioic acid 13213508 PubChem C12H20O5 HHXMOTDTSDYYEI-UHFFFAOYSA-N C(CCCC(=O)CCC(=O)O)CCCC(=O)O 810 0.846 938 981 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 3.07
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE MSI2A InSource 6.828 337.1064 [M-H]- 20 2.321 3373298 0.842 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 964 0.897 973 985 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 6.24
2,3-DIHYDRO-1,4-BENZODIOXIN-3-CARBOXYLIC ACID MSI2A InSource 1.48 188.9856 [M-H-CO2]- 40 1.401 30474804 0.96 1,4-Benzodioxane-2-carboxylic Acid 2,3-dihydro-1,4-benzodioxin-3-carboxylic acid 2735450 PubChem C9H8O4 HMBHAQMOBKLWRX-UHFFFAOYSA-N C1C(OC2=CC=CC=C2O1)C(=O)O 858 0.769 919 991 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxanes Benzo-1,4-dioxanes Benzo-1,4-dioxanes 2.35
ISOSAKURANETIN MSI2A Regular 5.078 285.0766 [M-H]- 40 2.524 261919 0.774 Isosakuranetin LMPK12140355 LipidMaps C16H14O5 HMUJXQRRKBLVOO-AWEZNQCLSA-N C1(=CC(=C2C(=C1)O[C@@](CC2=O)(C3=CC=C(C=C3)OC)[H])O)O 423 0.744 776 865 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 4'-O-methylated flavonoids 5.02
CITRACONIC ACID MSI2A Regular 0.498 129.0187 [M-H]- 20 0.611 902801 0.664 Citraconic acid (2Z)-2-methylbut-2-enedioic acid Citraconic acid HMDB0000634 HMDB C5H6O4 HNEGQIOMVPPMNR-IHWYPQMZSA-N CC(=CC(O)=O)C(O)=O 566 0.76 943 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 0.91
PTERIN MSI2A InSource 1.201 368.1213 [M-H]- 40 2.764 1883267 0.823 Pterin 2-amino-3,4-dihydropteridin-4-one Pterin HMDB0000802 HMDB C6H5N5O HNXQXTQTPAJEJL-UHFFFAOYSA-N NC1=NC2=NC=CN=C2C(=O)N1 462 0.666 680 969 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pterins and derivatives 1.31
1,3,5-TRIHYDROXY-4-[(E)-3-(3-HYDROXY-4-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 2.894 367.1019 [M-H]- 20 0.942 32759469 0.955 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 971 0.918 990 995 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 2.24
5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-4H-CHROMEN-4-ONE MSI2A Regular 4.619 329.0664 [M-H]- 40 3.584 1217009 0.824 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one HMDB0124861 HMDB C17H14O7 HRGUSFBJBOKSML-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 901 0.718 842 866 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 3'-O-methylated flavonoids 5.07
3-(4-HYDROXYPHENYL)-3-KETO-PROPIONIC ACID MSI2A Regular 2.361 135.045 [M-H-CO2]- 20 0.888 1143440 0.969 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 871 0.86 916 916 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.88
TAUROLITHOCHOLATE SULFATE MSI2A InSource 5.741 279.6141 [M-2H]2- 40 1.008 23453846 0.759 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 707 0.778 947 952 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives 6.19
3,4-BIS[(3-HYDROXYPHENYL)METHYL]OXOLAN-2-ONE MSI2A Regular 5.291 297.1128 [M-H]- 40 2.36 32459242 0.97 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 338 0.821 733 810 MONA Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Dibenzylbutyrolactone lignans 6.11
L-PHENYLALANYL-L-ASPARTIC ACID MSI2A Regular 1.133 279.0974 [M-H]- 20 2.182 4986887 0.828 Phe-Asp L-phenylalanyl-L-aspartic acid CHEBI:73631 ChEBI C13H16N2O5 HWMGTNOVUDIKRE-UWVGGRQHSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O 975 0.919 981 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.55
2-HYDROXYPENTANEDIOIC ACID MSI2A Regular 0.463 147.0293 [M-H]- 20 1.464 27485689 0.966 2-Hydroxyglutarate 2-hydroxypentanedioic acid HMDB0059655 HMDB C5H8O5 HWXBTNAVRSUOJR-UHFFFAOYSA-N OC(CCC(O)=O)C(O)=O 921 0.994 989 997 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Short-chain hydroxy acids and derivatives Short-chain hydroxy acids and derivatives 0.71
4-PYRIDOXIC ACID MSI2A Regular 1.87 182.0455 [M-H]- 20 0.86 50135106 0.957 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 700 0.979 985 991 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1.2
NARIRUTIN MSI2A Regular 3.665 271.0612 [M-H-C12H20O9]- 40 1.716 4492831 0.848 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 859 0.821 946 986 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.05
L-ASPARAGINYL-L-LEUCINE MSI2A Regular 1.455 244.1291 [M-H]- 20 2.22 3709615 0.836 Asn-Leu L-asparaginyl-L-leucine CHEBI:141422 ChEBI C10H19N3O4 HXWUJJADFMXNKA-BQBZGAKWSA-N C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC(C)C 951 0.933 969 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.27
LEU GLY LEU MSI2A InSource 3.681 330.2032 [M-H]- 40 2.618 1132891 0.979 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 725 0.743 817 919 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 3.02
2-AMINO-5-HYDROXY-BENZOIC ACID MSI2A Regular 0.646 152.0348 [M-H]- 20 0.495 3399784 0.968 5-Hydroxyanthranilic acid 2-amino-5-hydroxy-benzoic acid 164592 PubChem C7H7NO3 HYNQTSZBTIOFKH-UHFFFAOYSA-N C1=CC(=C(C=C1O)C(=O)O)N 523 0.895 982 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 0.98
3-[[(E)-3-(1H-INDOL-3-YL)ACRYLOYL]AMINO]BENZAMIDE MSI2A InSource 5.337 184.0769 [M-H]- 40 0.424 1166178 0.937 rsc133 3-[[(E)-3-(1H-indol-3-yl)acryloyl]amino]benzamide 24799203 PubChem C18H15N3O2 HYUDSQGICKAEGE-CMDGGOBGSA-N C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)NC3=CC=CC(=C3)C(=O)N 695 0.712 907 907 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 4.8
GALACTURONIC ACID MSI2A Regular 0.633 101.024 [M-H-C2H4O4]- 20 1.466 4845135 0.981 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 692 0.92 977 996 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glucuronic acid derivatives 0.76
2,4,6-TRIHYDROXYBENZOIC ACID MSI2A InSource 0.944 169.0865 [M-H]- 20 1.711 4103314 0.815 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 211 0.65 568 949 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 1.2
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID MSI2A Regular 6.149 309.206 [M-H-H2O]- 20 2.939 17825361 0.979 (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 663 0.772 765 791 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 5.53
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 5.937 473.2477 [M-H]- 80 0.963 52969719 0.497 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 672 0.772 845 891 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 5.81
L-HISTIDYL-L-ISOLEUCINE MSI2A Regular 2.118 267.1462 [M-H]- 40 1.923 972275 0.951 His-Ile L-histidyl-L-isoleucine CHEBI:141437 ChEBI C12H20N4O3 IDXZDKMBEXLFMB-HGNGGELXSA-N C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)[C@@H](C)CC 683 0.727 879 894 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.15
(Z)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACID MSI2A InSource 2.597 209.0818 [M-H]- 40 1.614 1504375 0.953 (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 685 0.667 807 848 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 2.22
2-PROPYLGLUTARIC ACID MSI2A Regular 0.803 173.0813 [M-H]- 20 1.229 1523269 0.962 2-Propylglutaric acid 2-propylpentanedioic acid 2-Propylglutaric acid HMDB0060684 HMDB C8H14O4 IFNXFIJXYVEYLF-UHFFFAOYSA-N CCCC(CCC(O)=O)C(O)=O 714 0.847 933 972 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.72
ALPHA-D-GALACTOPYRANURONOSYL-(1->4)-D-GALACTOPYRANURONIC ACID MSI2A Regular 0.519 193.0345 [M-H-C6H8O6]- 20 2.856 2378124 0.589 alpha-D-GalpA-(1->4)-D-GalpA alpha-D-galactopyranuronosyl-(1->4)-D-galactopyranuronic acid CHEBI:141006 ChEBI C12H18O13 IGSYEZFZPOZFNC-LKIWRGPLSA-N [C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)O 658 0.74 729 863 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 0.61
N-ACETYLVALINE MSI2A Regular 1.377 158.082 [M-H]- 20 0.763 21706742 0.967 N-Acetylvaline 2-acetamido-3-methylbutanoic acid N-Acetylvaline HMDB0011757 HMDB C7H13NO3 IHYJTAOFMMMOPX-UHFFFAOYSA-N CC(C)C(NC(C)=O)C(O)=O 687 0.923 979 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.2
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID MSI2A Regular 1.813 190.0504 [M-H]- 20 0.88 14451539 0.973 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 914 0.967 972 972 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.23
L-SERYL-L-VALINE MSI2A Regular 0.847 203.1028 [M-H]- 20 1.452 2301184 0.783 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 937 0.869 974 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.25
CIRSILIOL MSI2A InSource 4.624 408.2835 [M-H]- 40 3.199 1190925 0.874 Cirsiliol Cirsiliol LMPK12111227 LipidMaps C17H14O7 IMEYGBIXGJLUIS-UHFFFAOYSA-N C=1(C(=C(C2=C(C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC)OC 800 0.686 788 884 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 4.92
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID MSI2A Regular 2.049 164.0711 [M-H-CHNO]- 20 1.213 160073559 0.925 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 756 0.935 927 964 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 1.82
(2S)-2-[[(2R,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]-3-PHENYL-PROPIONIC ACID MSI2A Regular 2.201 265.1182 [M-H]- 20 1.595 3183986 0.959 (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 630 0.79 832 865 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.38
15-HETRE MSI2A InSource 10.299 305.2483 [M-H-H2O]- 40 1.038 490621 0.974 15-HETrE (8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid 15-HETrE LMFA03050026 LipidMaps C20H34O3 IUKXMNDGTWTNTP-RHDCIPCHSA-N OC(CCCCC)/C=C/C=CC/C=CCCCCCCC(O)=O 446 0.659 799 827 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hydroxyeicosatrienoic acids 10.1
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-[2-(4-HYDROXYPHENYL)ETHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 2.946 431.1558 [M-H]- 40 2.098 4631228 0.979 (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol 101845626 PubChem C19H28O11 IVRQZYXJBVMHCW-DERWZFJFSA-N C1[C@@]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O 896 0.657 918 966 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 2.55
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONE MSI2A Regular 6.851 367.117 [M-H]- 20 1.602 15603647 0.982 Cyclocurcumin 2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydro-2H-pyran-4-one HMDB0033086 HMDB C21H20O6 IZLBLUIBVMGMIY-ZZXKWVIFSA-N COC1=C(O)C=CC(C=CC2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1 901 0.875 942 946 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 6.87
CHLOROTHIAZIDE MSI2A InSource 1.424 293.9392 [M-H]- 80 1.558 1154984 0.836 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 782 0.787 936 944 MONA Organic compounds Organoheterocyclic compounds Thiadiazines Benzothiadiazines 1,2,4-benzothiadiazine-1,1-dioxides 2.42
FAHFA 16:0/18:2 MSI2A Regular 13.433 533.4551 [M-H]- 20 1.851 3007547 0.531 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 530 0.768 791 909 MDLB-NEG 12.46
(2R)-2-ACETAMIDOHEXANOIC ACID MSI2A InSource 1.474 202.1086 [M-H]- 20 0 574313 0.995 AC-D-NLE-OH (2R)-2-acetamidohexanoic acid 6995106 PubChem C8H15NO3 JDMCEGLQFSOMQH-SSDOTTSWSA-N CCCC[C@H](C(=O)O)NC(=O)C 488 0.662 992 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.21
1H-PYRROLE-3,4-DICARBOXYLIC ACID MSI2A Regular 0.886 154.0139 [M-H]- 20 1.368 228811 0.742 pyrrole-3,4-dicarboxylic acid 1H-pyrrole-3,4-dicarboxylic acid CHEBI:71162 ChEBI C6H5NO4 JFVDNCRMBALUKH-UHFFFAOYSA-N OC(=O)c1c[nH]cc1C(O)=O 488 0.772 848 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole carboxylic acids 0.74
8-HYDROXY-5-QUINOLINECARBOXYLIC ACID MSI2A Regular 1.994 188.0347 [M-H]- 20 0.152 12760842 0.961 8-hydroxy-5-quinolinecarboxylic acid CHEBI:93239 ChEBI C10H7NO3 JGRPKOGHYBAVMW-UHFFFAOYSA-N C1=CC2=C(C=CC(=C2N=C1)O)C(=O)O 672 0.963 993 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.26
(Z)-9,10,11-TRIHYDROXYOCTADEC-12-ENOIC ACID MSI2A InSource 5.398 331.2486 [M-H-C8H16O]- 80 2.392 1387829 0.969 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 884 0.761 910 938 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 5.83
STEARIDONIC ACID MSI2A InSource 10.332 305.2482 [M-H]- 40 0.808 888631 0.978 Stearidonic acid (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid Stearidonic acid HMDB0006547 HMDB C18H28O2 JIWBIWFOSCKQMA-LTKCOYKYSA-N CCC=C/CC=C/CC=C/CC=C/CCCCC(O)=O 435 0.677 843 872 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.9
2-[(1-HYDROXYETHYLIDENE)AMINO]OCTANOIC ACID MSI2A Regular 2.874 200.1283 [M-H]- 20 1.273 5684413 0.597 N-Acetylaminooctanoic acid 2-[(1-hydroxyethylidene)amino]octanoic acid HMDB0059745 HMDB C10H19NO3 JJGNMSOJTSABGA-UHFFFAOYSA-N CCCCCCC(N=C(C)O)C(O)=O 294 0.681 426 702 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 3.32
2-HYDROXY-3-METHOXYBENZALDEHYDE MSI2A Regular 1.684 151.0396 [M-H]- 20 0.373 3694143 0.917 ortho-vanillin 2-hydroxy-3-methoxybenzaldehyde CHEBI:78339 ChEBI C8H8O3 JJVNINGBHGBWJH-UHFFFAOYSA-N COc1cccc(C=O)c1O 731 0.981 990 996 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 2.53
AMIFOSTINE MSI2A InSource 0.495 152.9863 [M-H]- 40 0.794 595464 0.533 Amifostine ({2-[(3-aminopropyl)amino]ethyl}sulfanyl)phosphonic acid Amifostine HMDB0015274 HMDB C5H15N2O3PS JKOQGQFVAUAYPM-UHFFFAOYSA-N NCCCNCCSP(O)(O)=O 622 0.65 945 964 NIST17 MSMS Organic compounds Organophosphorus compounds Organothiophosphorus compounds NA Organothiophosphorus compounds 1.19
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID MSI2A Regular 3.374 263.1276 [M-H]- 20 1.8 5002257 0.964 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 946 0.89 970 976 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 4.32
CORTISOL 21-SULFATE MSI2A InSource 4.771 469.2269 [M-H-H2O]- 40 0.378 7276223 0.957 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 408 0.713 772 786 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 4.06
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID MSI2A InSource 0.591 158.0453 [M-H]- 20 1.433 2624634 0.972 (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 735 0.657 926 933 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 0.89
4-FORMYL-2-HYDROXYBENZOIC ACID MSI2A Regular 1.384 121.0291 [M-H-CO2]- 80 0.676 309730 0.968 4-formylsalicylic acid 4-formyl-2-hydroxybenzoic acid CHEBI:20367 ChEBI C8H6O4 JQSSYLDZHAPSJO-UHFFFAOYSA-N OC(=O)c1ccc(C=O)cc1O 567 0.802 817 821 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 1.11
(2R,3S)-7-[(2S,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2-(3,4-DIHYDROXYPHENYL)CHROMAN-3,5-DIOL MSI2A InSource 2.9 383.0442 [M-H]- 40 3.609 9192714 0.956 (2R,3S)-7-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)chroman-3,5-diol 51136539 PubChem C20H22O10 JRAAEKBJXQXXBZ-DAJYORATSA-N C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)C4=CC(=C(C=C4)O)O)O 766 0.702 791 884 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 2.76
(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 MSI2A Regular 1.831 241.1071 [M-H-C6H10O5]- 20 1.522 1065072 0.853 (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 737 0.802 956 976 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 2.82
L-PHENYLALANYL-L-GLUTAMIC ACID MSI2A InSource 1.467 293.1023 [M-H]- 20 2.421 834008 0.847 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 597 0.683 734 807 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.96
2-[CARBOXYMETHYL(2-HYDROXYETHYL)AMINO]ACETIC ACID MSI2A InSource 1.13 158.0818 [M-H-CO2]- 20 0.904 1204841 0.976 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 389 0.665 693 702 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 0.84
(4S)-4-AMINO-4-{[(1S)-1-CARBOXYETHYL]CARBAMOYL}BUTANOIC ACID MSI2A Regular 0.516 217.082 [M-H]- 20 2.7 2919852 0.506 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 791 0.843 876 969 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.97
THR TRP MSI2A Regular 2.268 304.1289 [M-H]- 20 1.623 758659 0.904 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 803 0.846 932 943 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.87
L-METHIONYL-L-THREONINE MSI2A Regular 1.477 249.0905 [M-H]- 20 1.728 589364 0.897 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 622 0.721 863 928 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.43
ANACARDIC ACID MSI2A Regular 10.212 343.2276 [M-H]- 40 1.528 1228704 1 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 896 0.803 955 963 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 10.4
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID MSI2A Regular 0.55 308.0982 [M-H]- 20 1.602 2930859 0.994 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 770 0.884 937 989 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 1.2
N-ACETYLHISTIDINE MSI2A InSource 0.629 196.0607 [M-H]- 20 2.569 1428561 0.954 (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-] 618 0.782 766 990 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.38
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE MSI2A Regular 5.271 434.0583 [M-H]- 20 1.118 30582395 0.997 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 970 0.833 976 977 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 4.84
5S-HETE MSI2A InSource 9.888 327.2324 [M-H-H2O]- 40 0.792 1294181 0.974 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 558 0.717 750 796 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hydroxyeicosatetraenoic acids 9.66
4-[(5R,10S,13R,17R)-3-KETO-10,13-DIMETHYL-1,2,4,5,6,7,8,9,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID MSI2A InSource 8.275 433.2958 [M-H]- 20 0.091 7726633 0.982 Chol-11-enic acid 4-[(5R,10S,13R,17R)-3-keto-10,13-dimethyl-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid 6708687 PubChem C24H36O3 KGXLWYQCBAUILI-NBHKXLOCSA-N CC(CCC(=O)O)[C@H]1CCC2[C@@]1(C=CC3C2CC[C@H]4[C@@]3(CCC(=O)C4)C)C 399 0.71 917 917 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Bile acids, alcohols and derivatives 8.55
TOPIRAMATE MSI2A Regular 4.49 338.0911 [M-H]- 40 0.457 37300887 0.97 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 757 0.776 976 996 MONA Organic compounds Organoheterocyclic compounds Dioxolopyrans NA Dioxolopyrans 3.72
2,4,6,4'-TETRAHYDROXY-2-BENZYLCOUMARANONE 4-O-GLUCOSIDE MSI2A InSource 2.887 349.002 [M-H-C6H12O6]- 40 3.491 693212 0.858 Hovetrichoside C 2,4,6,4'-Tetrahydroxy-2-benzylcoumaranone 4-O-glucoside LMPK12130069 LipidMaps C21H22O11 KJIWCKSQHHNTTL-RDBLRTHZSA-N C1=C(C=C2C(=C1O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C(C(O2)(CC4=CC=C(C=C4)O)O)=O)O 648 0.728 778 837 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aurone O-glycosides 2.99
5-(HYDROXYMETHYL)-2,4-DIMETHYLPYRIDIN-3-OL MSI2A InSource 1.65 196.0608 [M-H]- 20 2.864 465702 0.887 4-deoxypyridoxine 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol CHEBI:65083 ChEBI C8H11NO2 KKOWAYISKWGDBG-UHFFFAOYSA-N Cc1ncc(CO)c(C)c1O 219 0.667 404 841 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 2.48
3,5-DIHYDROXY-4-METHYL-BENZOIC ACID MSI2A InSource 1.298 211.0243 [2M-H]- 20 1.142 2890360 0.97 3,5-Dihydroxy-4-methylbenzoic acid 3,5-dihydroxy-4-methyl-benzoic acid 2748045 PubChem C8H8O4 KMRRXSZDSGYLCD-UHFFFAOYSA-N CC1=C(C=C(C=C1O)C(=O)O)O 503 0.653 915 939 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 1.23
N-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ACETAMIDE MSI2A InSource 3.107 240.1353 [M-H-CH3]- 40 1.95 865099 0.811 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 803 0.681 915 966 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 3.64
5-[(Z)-NONADEC-10-ENYL]RESORCINOL MSI2A Regular 12.803 373.3109 [M-H]- 80 2.438 1312495 0.973 5-[(Z)-Nonadec-10-enyl]benzene-1,3-diol 5-[(Z)-nonadec-10-enyl]resorcinol 75368812 PubChem C25H42O2 KQGVEZGOGSMUMX-KTKRTIGZSA-N CCCCCCCC/C=CCCCCCCCCCC1=CC(=CC(=C1)O)O 942 0.883 957 972 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Resorcinols 12.35
L-VALYL-L-VALINE MSI2A Regular 2.911 215.1391 [M-H]- 20 0.987 676278 0.951 Val-Val L-valyl-L-valine CHEBI:73704 ChEBI C10H20N2O3 KRNYOVHEKOBTEF-YUMQZZPRSA-N CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O 773 0.929 966 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2
TRANS-FERULIC ACID MSI2A Regular 1.817 193.0505 [M-H]- 20 2.376 194075 0.849 trans-Ferulic acid (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid Trans-Ferulic acid HMDB0000954 HMDB C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N COC1=C(O)C=CC(C=CC(O)=O)=C1 574 0.701 792 974 MONA Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 2.7
2-(ISOBUTYLAMINO)-2-KETO-ACETIC ACID MSI2A Regular 0.966 144.066 [M-H]- 20 0.669 8515941 0.967 (Isobutylamino)(oxo)acetic acid 2-(isobutylamino)-2-keto-acetic acid 7183006 PubChem C6H11NO3 KTICXCJIBMTSRP-UHFFFAOYSA-N CC(C)CNC(=O)C(=O)O 717 0.996 978 979 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.17
L-ASPARAGINYL-L-VALINE MSI2A Regular 0.867 230.1136 [M-H]- 20 2.468 1626611 0.532 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 640 0.755 793 953 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.18
3,4-DIHYDROXY-5-METHOXYBENZOIC ACID MSI2A Regular 0.519 183.0291 [M-H]- 20 1.71 1311278 0.582 3-O-methylgallic acid 3,4-dihydroxy-5-methoxybenzoic acid CHEBI:28647 ChEBI C8H8O5 KWCCUYSXAYTNKA-UHFFFAOYSA-N COc1cc(cc(O)c1O)C(O)=O 791 0.853 848 912 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Gallic acid and derivatives 1.35
3-CHLORO-6-METHYL-BENZOTHIOPHENE-2-CARBOXYLIC ACID MSI2A InSource 2.906 244.9853 [M-H]- 20 0 888454 0.973 3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid 3-chloro-6-methyl-benzothiophene-2-carboxylic acid 815185 PubChem C10H7ClO2S KWGVHWHFCFSQAZ-UHFFFAOYSA-N CC1=CC2=C(C=C1)C(=C(S2)C(=O)O)Cl 364 0.689 999 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiophenes 1-benzothiophenes 1-benzothiophenes 3.75
4-DODECYLBENZENE-1-SULFONIC ACID MSI2A Regular 9.476 325.1842 [M-H]- 80 1.176 13982576 0.901 4-Dodecylbenzenesulfonic Acid 4-dodecylbenzene-1-sulfonic acid HMDB0059915 HMDB C18H30O3S KWXICGTUELOLSQ-UHFFFAOYSA-N CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O 914 0.759 966 967 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 9.29
(2R)-2-[[(2S)-2-AMINO-3-METHYL-BUTANOYL]AMINO]OXYSUCCINIC ACID MSI2A InSource 0.474 133.0136 [M-H-C5H10N2O]- 20 1.294 5702656 0.875 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 806 0.966 978 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Valine and derivatives 1.26
(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 InSource 3.176 609.0922 [M-2H]2- 40 2.541 1497385 1 (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 908 0.851 934 946 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 3.92
3-(4-HYDROXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE MSI2A Regular 3.838 253.0505 [M-H-C6H10O5]- 80 2.594 18071368 0.97 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 938 0.887 958 966 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 3.52
5ALPHA-DIHYDROTESTOSTERONE SULFATE MSI2A Regular 5.822 369.1739 [M-H]- 80 0.496 396999 0.948 5a-Dihydrotestosterone sulfate [(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]oxidanesulfonic acid 5alpha-Dihydrotestosterone sulfate HMDB0006278 HMDB C19H30O5S KYVPWJSGFKNNLD-ABEVXSGRSA-N [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C 603 0.694 971 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 6.41
(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-2,3,5,6-TETRAHYDROXYHEXANAL MSI2A InSource 1.235 401.1643 [M-H]- 20 2.269 2594728 0.989 3-Galactosyllactose (2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal HMDB0006599 HMDB C18H32O16 KZZUYHVLNLDKLB-KZCWKWOXSA-N OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@@H](O)C=O 844 0.658 870 952 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 1.34
2-METHOXYBENZENE-1,4-DIOL MSI2A InSource 1.428 218.9956 [M-H]- 40 1.459 512808 0.934 2-methoxybenzene-1,4-diol 2-methoxybenzene-1,4-diol HMDB0137138 HMDB C7H8O3 LAQYHRQFABOIFD-UHFFFAOYSA-N COC1=C(O)C=CC(O)=C1 642 0.667 873 921 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 2.39
4-HYDROXY-3-(3-METHYLBUT-2-EN-1-YL)BENZOIC ACID MSI2A Regular 3.862 205.0863 [M-H]- 20 1.167 1117774 0.972 4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid 4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid HMDB0135898 HMDB C12H14O3 LBSJJNAMGVDGCU-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1O)C(O)=O 364 0.805 815 993 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 4.26
(2S)-3-(4-HYDROXYPHENYL)-2-[[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]PROPIONIC ACID MSI2A Regular 3.055 326.1018 [M-H]- 20 3.094 825413 0.717 (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 774 0.82 848 971 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.91
5-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE MSI2A Regular 4.799 299.0558 [M-H-C12H20O9]- 40 3.153 404364 0.473 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 279 0.724 673 775 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.69
5-[(2R,3S,4S)-4,6-DIHYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]TETRAHYDROPYRAN-3-YL]VALERIC ACID MSI2A InSource 4.622 301.2019 [M-H]- 40 2.713 208894 0.928 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 457 0.679 739 841 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 5.2
N-PHENYLACETYLPHENYLALANINE MSI2A Regular 4.768 282.1123 [M-H]- 20 0.518 1642170 0.952 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 748 0.855 999 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 5.05
FAHFA 4:0/24:1 MSI2A Regular 12.819 451.3771 [M-H]- 20 2.197 337262 0.832 FAHFA 4:0/24:1 MDLB:0213991 MS-DIAL LipidBlast C28H52O4 LIMJAQUNDIERMF-YPKPFQOONA-N CCCCCCCCCCC=C/CCCC(CCCCCCCC(O)=O)OC(=O)CCC 455 0.673 593 726 MDLB-NEG 12.28
DEOXYNIVALENOL MSI2A InSource 5.017 437.0548 [M-H]- 40 3.438 6701138 0.944 Deoxynivalenol 3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,�]dodecan]-5'-en-4'-one HMDB0036156 HMDB C15H20O6 LINOMUASTDIRTM-UHFFFAOYSA-N CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O 594 0.657 671 750 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Trichothecenes 4.43
3-[4-METHOXY-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]PROPIONIC ACID MSI2A Regular 2.668 195.0659 [M-H-C6H10O5]- 20 1.385 586016 0.953 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 877 0.871 953 980 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 2.69
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID MSI2A InSource 1.45 539.1237 [2M-H]- 20 0.649 69601740 0.989 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 607 0.785 997 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-cysteine-S-conjugates 1.67
FORMYLANTHRANILIC ACID MSI2A Regular 1.82 164.035 [M-H]- 20 1 23548730 0.917 Formylanthranilic acid 2-formamidobenzoic acid Formylanthranilic acid HMDB0004089 HMDB C8H7NO3 LLLPDUXGHXIXIW-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1NC=O 835 0.952 989 995 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 1.54
L-HISTIDYL-L-PROLINE MSI2A Regular 1.126 251.1138 [M-H]- 20 1.671 4424824 0.962 His-Pro L-histidyl-L-proline CHEBI:74055 ChEBI C11H16N4O3 LNCFUHAPNTYMJB-IUCAKERBSA-N N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O 941 0.913 961 973 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.29
N-PALMITOYL TAURINE MSI2A InSource 8.023 557.3326 [M-H]- 80 1.723 4924816 0.957 N-palmitoyl taurine N-hexadecanoyl-taurine N-palmitoyl taurine LMFA08020080 LipidMaps C18H37NO4S LPDJCYFKKSLKRO-UHFFFAOYSA-N C(S(=O)(=O)O)CNC(=O)CCCCCCCCCCCCCCC 848 0.668 909 976 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 8.51
1-[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXYPROPANE-1,2,3-TRICARBOXYLIC ACID MSI2A Regular 0.483 173.0086 [M-H-C9H8O3]- 20 1.948 1619984 0.548 1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid 1-[(E)-3-(4-hydroxyphenyl)acryloyl]oxypropane-1,2,3-tricarboxylic acid 129008959 PubChem C15H14O9 LRJBKCVWTWKWRX-ZZXKWVIFSA-N C1=CC(=CC=C1/C=C/C(=O)OC(C(CC(=O)O)C(=O)O)C(=O)O)O 828 0.856 900 985 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acid esters 1.46
L-LEUCYL-L-THREONINE MSI2A Regular 2.12 231.134 [M-H]- 20 1.113 35616372 0.976 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 878 0.931 958 963 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.26
(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL 3,4,5-TRIHYDROXYBENZOATE MSI2A InSource 3.752 535.0557 [M-H]- 40 3.663 6878148 0.99 (-)-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 696 0.653 784 846 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Catechin gallates 4.38
(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 MSI2A InSource 0.636 456.1723 [M-H-C6H10O5]- 20 2.844 5242084 0.978 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 726 0.688 804 967 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 1.58
2-(2,5-DIKETOTETRAHYDROFURAN-3-YL)ACETIC ACID MSI2A Regular 0.442 175.0241 [M+OH]- 20 1.39 28576520 0.953 Tricarballylic anhydride 2-(2,5-diketotetrahydrofuran-3-yl)acetic acid 239163 PubChem C6H6O5 LYANEXCVXFZQFF-UHFFFAOYSA-N C1C(C(=O)OC1=O)CC(=O)O 952 0.94 978 997 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 0.94
L-TRYPTOPHYL-L-LEUCINE MSI2A Regular 4.322 316.1663 [M-H]- 40 2.337 437616 0.972 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 721 0.669 834 907 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.95
FAHFA 3:0/24:0 MSI2A Regular 13.059 439.3773 [M-H]- 20 1.463 1098787 0.747 FAHFA 3:0/24:0 MDLB:0213947 MS-DIAL LipidBlast C27H52O4 LYTPHUFXQVHDBL-UHFFFAOYNA-N CCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CC 536 0.805 654 676 MDLB-NEG 12.45
4-METHOXY-2,4-DIOXOBUTANOIC ACID MSI2A Regular 0.491 112.9875 [M-H-CH4O]- 20 1.934 219012 0.893 oxaloacetic acid 4-methyl ester 4-methoxy-2,4-dioxobutanoic acid CHEBI:16859 ChEBI C5H6O5 MAIRDOOJJIGWBJ-UHFFFAOYSA-N COC(=O)CC(=O)C(O)=O 385 0.759 654 804 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 1.13
2-(2-NITROPHENOXY)PROPIONIC ACID MSI2A InSource 2.86 137.0244 [M-H]- 80 1.574 31687 0.868 2-(2-Nitrophenoxy)propanoic acid 2-(2-nitrophenoxy)propionic acid 279855 PubChem C9H9NO5 MALMTWYTOBLCBT-UHFFFAOYSA-N CC(C(=O)O)OC1=CC=CC=C1[N+](=O)[O-] 683 0.755 934 990 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives 2-phenoxypropionic acids 2-phenoxypropionic acids 1.97
2-HYDROXY-2-METHYL-BUTYRIC ACID MSI2A Regular 0.82 117.0552 [M-H]- 20 1.071 1467406 0.936 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 532 0.802 937 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 1.21
2-[(10Z)-HEPTADEC-10-EN-1-YL]-6-HYDROXYBENZOIC ACID MSI2A InSource 11.505 373.2959 [M-H]- 40 2.143 272954 0.398 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 797 0.758 904 976 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 11.57
(E,2S,3R)-5-(3-HYDROXY-2-METHYLOL-PHENYL)PENT-4-ENE-2,3-DIOL MSI2A InSource 3.858 191.0714 [M-H-C3H6O2]- 40 1.638 3176406 0.97 (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 662 0.752 851 892 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamyl alcohols Cinnamyl alcohols 3.03
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 6.206 397.2051 [M-H]- 80 0.239 6357591 0.981 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 730 0.727 988 996 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 6.9
(4AS,6AS,6BR,10S,12AR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2A Regular 10.385 455.3515 [M-H]- 80 2.947 383565 0.914 oleanoic acid (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 3010929 PubChem C30H48O3 MIJYXULNPSFWEK-FQRDBSNUSA-N C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 474 0.65 683 893 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.55
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACID MSI2A Regular 4.991 327.2174 [M-H]- 40 2.94 896063 0.97 Corchorifatty acid F (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid HMDB0035919 HMDB C18H32O5 MKYUCBXUUSZMQB-MKZMYESJSA-N CCC=C/CC(O)C(O)C=CC(O)CCCCCCCC(O)=O 811 0.759 848 933 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 5.62
L-LEUCYL-L-ASPARAGINE MSI2A Regular 1.604 244.1291 [M-H]- 20 1.94 2335263 0.891 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 949 0.91 968 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.22
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 7.281 555.2304 [M-H]- 20 1.072 88576519 0.979 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 982 0.777 991 997 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 8.08
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE MSI2A InSource 5.743 510.253 [M-H]- 80 0.356 10556549 0.728 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 529 0.676 973 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 6.33
SULFURIC ACID [(2R,4R,5R)-5-AMINO-3,4,6-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2A InSource 1.282 349.0705 [M-H-C4H9O3N]- 40 0.851 1081929 0.812 D-Glucosamine, 6-sulfate sulfuric acid [(2R,4R,5R)-5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl ester 91746277 PubChem C6H13NO8S MTDHILKWIRSIHB-KBXJYLTFSA-N C([C@@H]1C([C@@H]([C@H](C(O1)O)N)O)O)OS(=O)(=O)O 397 0.702 921 997 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 1.15
3-HYDROXYDODECANOIC ACID MSI2A Regular 6.56 215.1643 [M-H]- 20 0.603 872633 0.964 3-Hydroxydodecanoic acid 3-hydroxydodecanoic acid 3-hydroxydodecanoic acid HMDB0000387 HMDB C12H24O3 MUCMKTPAZLSKTL-UHFFFAOYSA-N CCCCCCCCCC(O)CC(O)=O 524 0.985 932 932 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 5.56
1-METHYLXANTHINE MSI2A InSource 0.895 165.0406 [M-H]- 80 0.334 13240831 0.955 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 548 0.675 896 896 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.47
2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-4-METHYL-VALERIC ACID MSI2A Regular 1.217 259.1293 [M-H]- 20 1.549 6935532 0.912 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 971 0.967 981 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.48
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE MSI2A Regular 2.483 431.0982 [M-H]- 40 3.416 3200578 0.97 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one HMDB0127106 HMDB C21H20O10 MYXNWGACZJSMBT-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O 838 0.821 910 916 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid C-glycosides 3.24
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER MSI2A InSource 2.027 345.0283 [M-H]- 40 2.036 3243411 0.965 Methyl chlorogenate (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid methyl ester 6476139 PubChem C17H20O9 MZNIJRAPCCELQX-AWOKGZDASA-N COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 858 0.802 920 950 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 2.66
4-(1-PROPYLHEPTYL)BESYLIC ACID MSI2A Regular 8.287 297.1527 [M-H]- 80 1.133 7184360 0.605 4-(Decan-4-yl)benzenesulfonic acid 4-(1-propylheptyl)besylic acid 14921167 PubChem C16H26O3S NANHIUZYPFDGJS-UHFFFAOYSA-N CCCCCCC(CCC)C1=CC=C(C=C1)S(=O)(=O)O 968 0.851 985 985 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 7.92
(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 5.267 489.2706 [M-H]- 40 2.48 1487839 0.961 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 873 0.745 902 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 5.89
6-METHYLOLPYRIDIN-3-OL MSI2A InSource 2.275 254.1032 [M-H]- 40 1.173 946220 0.802 6-(Hydroxymethyl)pyridin-3-ol 6-methylolpyridin-3-ol 419490 PubChem C6H7NO2 NESFDGDRYVANBC-UHFFFAOYSA-N C1=CC(=NC=C1O)CO 339 0.724 665 684 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydroxypyridines Hydroxypyridines 1.37
L-SERYL-L-LEUCINE MSI2A Regular 1.489 217.1185 [M-H]- 20 1.283 7379613 0.977 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 982 0.99 992 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.32
L-LEUCYL-L-GLUTAMIC ACID MSI2A InSource 1.167 421.1832 [M-H]- 40 2.62 2345835 0.993 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 827 0.781 896 937 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.29
1-(2-FURFURYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID MSI2A Regular 1.367 208.0607 [M-H]- 20 0.851 10063033 0.976 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 303 0.67 844 896 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidones Oxoprolines 2.15
ADGGA 20:1_20:0_20:0 MSI2A InSource 11.47 657.5828 [M-H]- 20 0.338 6548970 1 ADGGA 20:1_20:0_20:0 MDLB:0005959 MS-DIAL LipidBlast C69H128O12 NGSOIOOTNXKQLU-IKPAITLHNA-N CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCC=C/CCCCCCCC)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCC 500 0.659 904 922 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 11.7
PONCIRIN MSI2A Regular 5.232 593.1882 [M-H]- 40 3.406 1325720 0.86 Poncirin LMPK12140333 LipidMaps C28H34O14 NLAWPKPYBMEWIR-DOLAPEQGSA-N C1(=CC(=C2C(=C1)O[C@@](CC2=O)(C3=CC=C(C=C3)OC)[H])O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O 816 0.823 891 919 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.77
3-(4-HYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 1.256 165.0551 [M-H]- 20 1.216 2782775 0.866 Desaminotyrosine 3-(4-hydroxyphenyl)propanoic acid HMDB0002199 HMDB C9H10O3 NMHMNPHRMNGLLB-UHFFFAOYSA-N OC(=O)CCC1=CC=C(O)C=C1 833 0.958 989 989 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.21
20-HETE MSI2A Regular 9.295 301.2168 [M-H-H2O]- 40 1.526 609019 0.98 20-Hydroxyeicosatetraenoic acid (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid 20-HETE HMDB0005998 HMDB C20H32O3 NNDIXBJHNLFJJP-DTLRTWKJSA-N OCCCCCC=C/CC=C/CC=C/CC=C/CCCC(O)=O 373 0.689 701 720 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 9.36
1,7-DIMETHYLURIC ACID MSI2A Regular 1.217 195.0521 [M-H]- 40 1.674 7546832 0.966 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 806 0.743 898 959 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.83
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE MSI2A Regular 4.793 312.124 [M-H]- 40 2.973 427320 0.965 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 811 0.809 886 956 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 5.41
3-HYDROXYMETHYLGLUTARIC ACID MSI2A Regular 0.489 161.0451 [M-H]- 20 1.889 4603620 0.971 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 619 0.684 727 896 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.62
4-(CYCLOPENTOXY)BENZOIC ACID MSI2A InSource 4.622 243.0461 [M-H]- 40 0.404 473404 0.976 4-(Cyclopentyloxy)benzoic acid 4-(cyclopentoxy)benzoic acid 735307 PubChem C12H14O3 NSTJDFGPPOXIAT-UHFFFAOYSA-N C1CCC(C1)OC2=CC=C(C=C2)C(=O)O 556 0.699 956 988 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 4.41
APIIN MSI2A Regular 4.291 563.1409 [M-H]- 40 3.211 2021011 0.737 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 848 0.804 912 940 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 3.5
(3R,4S,5R)-3,4-DIHYDROXY-5-[(1S,2R,3R)-1,2,3,4-TETRAHYDROXYBUTYL]TETRAHYDROFURAN-2-ONE MSI2A InSource 0.535 149.0458 [M-H]- 40 2.061 49622 0.995 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 242 0.695 705 877 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.11
4-O-P-COUMAROYLQUINIC ACID MSI2A Regular 2.411 337.0917 [M-H]- 20 1.054 11499266 0.972 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 872 0.894 962 967 NIST20 HighRes MSMS NA NA NA NA NA 2.13
FAHFA 22:6/18:1 MSI2A Regular 13.358 607.4742 [M-H]- 20 2.496 842381 0.721 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 493 0.723 750 949 MDLB-NEG 12.46
(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 6.205 405.2645 [M-H]- 80 3.688 10701942 0.971 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 925 0.875 945 948 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 6.33
ADGGA 18:1_20:3_20:4 MSI2A InSource 10.841 627.5391 [M-H]- 20 0.207 675129 1 ADGGA 18:1_20:3_20:4 MDLB:0003728 MS-DIAL LipidBlast C67H110O12 OHONPPYXFPLDDW-STHMJYBXNA-N CCCCCCCCC=C/CCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCCCC=C/CC=C/CC=C/CC=C/CC)OC(=O)CCCCCCCCCC=C/CC=C/CC=C/CC)OC(C(O)C1O)C(O)=O 425 0.656 689 696 MDLB-NEG 11.64
3,5,7-TRIHYDROXY-2-(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)-4H-CHROMEN-4-ONE MSI2A InSource 3.152 380.9918 [M-H-C6H10O5]- 40 3.065 231894 0.376 Quercetin 4'-glucoside 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one HMDB0037932 HMDB C21H20O12 OIUBYZLTFSLSBY-HMGRVEAOSA-N OC[C@H]1O[C@@H](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O 306 0.684 670 820 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 2.91
(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 0.814 233.0656 [M+Cl]- 20 2.081 5698031 0.981 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 845 0.697 896 930 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 1.63
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 3.449 447.1296 [M-H-C8H16O8]- 40 3.894 973180 0.948 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 687 0.712 735 833 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones 2'-Hydroxy-dihydrochalcones 3.39
L-ASPARAGINYL-L-PHENYLALANINE MSI2A Regular 1.871 278.1134 [M-H]- 20 2.367 1895137 0.782 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 944 0.945 964 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.9
SALICYLURIC ACID MSI2A Regular 1.587 389.0989 [2M-H]- 20 0.403 6881230 0.973 Salicyluric acid 2-[(2-hydroxyphenyl)formamido]acetic acid Salicyluric acid HMDB0000840 HMDB C9H9NO4 ONJSZLXSECQROL-UHFFFAOYSA-N OC(=O)CNC(=O)C1=CC=CC=C1O 495 0.709 719 719 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 1.47
METHIONIC ACID MSI2A InSource 0.449 225.0076 [M-H]- 40 0.686 7746753 0.968 Methanedisulfonic acid methionic acid 10427 PubChem CH4O6S2 OPUAWDUYWRUIIL-UHFFFAOYSA-N C(S(=O)(=O)O)S(=O)(=O)O 506 0.686 942 979 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 1.4
3,4-DIMETHYLBENZOIC ACID MSI2A Regular 2.76 149.0602 [M-H]- 20 0.466 3506550 0.96 3,4-Dimethylbenzoic acid 3,4-dimethylbenzoic acid 3,4-Dimethylbenzoic acid HMDB0002237 HMDB C9H10O2 OPVAJFQBSDUNQA-UHFFFAOYSA-N CC1=C(C)C=C(C=C1)C(O)=O 569 0.932 944 999 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 3.61
(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(HEXADECANOYLOXY)PROPYL PHOSPHATE MSI2A InSource 10.695 417.2388 [M-H]- 20 1.292 2179128 0.67 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-) (2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl phosphate CHEBI:64839 ChEBI C37H69O8P OPVZUEPSMJNLOM-QEJMHMKOSA-L [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCCC=C/CCCCCCCC 519 0.734 872 879 MDLB-NEG Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates 1,2-diacylglycerol-3-phosphates 11.13
PALMITIC ACID [2-[2-AMINOETHOXY(HYDROXY)PHOSPHORYL]OXY-3-HEXADECANOYLOXY-PROPYL] ESTER MSI2A InSource 10.198 511.4733 [M-H]- 20 0 28497278 1 1,3-Dipalmitoyl-glycero-2-phosphoethanolamine palmitic acid [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxy-propyl] ester 24802117 PubChem C37H74NO8P OQEIOUBBMBZINL-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OCCN 364 0.67 999 999 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates Diacylglycerophosphates 11.18
(R)-PANTOIC ACID MSI2A Regular 0.773 147.0656 [M-H]- 20 0.893 2895921 0.964 (R)-pantoic acid (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid (R)-pantoic acid CHEBI:18697 ChEBI C6H12O4 OTOIIPJYVQJATP-BYPYZUCNSA-N CC(C)(CO)[C@@H](O)C(O)=O 654 0.837 961 994 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.83
3.ALPHA.-GALACTOBIOSE-CH3 MSI2A InSource 0.666 253.0918 [M+Cl]- 20 2.767 1339148 0.851 3.alpha.-Galactobiose-CH3 NIST:1601234 NIST MS C13H24O11 OUMNMPVOFWGQTQ-JTUDZMHJSA-N O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC)[C@@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO 727 0.67 775 908 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 1.31
3-SULFOPROPANOIC ACID MSI2A InSource 0.544 194.9967 [M-H]- 40 0.677 46045536 0.958 3-sulfopropanoic acid 3-sulfopropanoic acid CHEBI:74031 ChEBI C3H6O5S OURSFPZPOXNNKX-UHFFFAOYSA-N OC(=O)CCS(O)(=O)=O 625 0.67 959 978 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 0.88
CATECHIN 7-O-APIOFURANOSIDE MSI2A InSource 2.106 369.0282 [M-H-C5H8O4]- 40 3.546 4253214 0.852 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 930 0.876 949 985 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Catechins 2.86
3-(PHOSPHONOOXY)PROPANE-1,2-DIYL DITETRADECANOATE MSI2A InSource 10.532 467.2779 [M-H-C14H26O]- 40 0.673 1230203 1 dimyristoyl phosphatidic acid 3-(phosphonooxy)propane-1,2-diyl ditetradecanoate CHEBI:62085 ChEBI C31H61O8P OZSITQMWYBNPMW-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC 856 0.759 979 995 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates 1,2-diacylglycerol-3-phosphates 10.87
6-METHYL-2-METHYLOL-PYRIDIN-3-OL MSI2A InSource 1.008 246.0078 [M-H]- 40 1.886 2030948 0.976 2-(Hydroxymethyl)-6-methylpyridin-3-ol 6-methyl-2-methylol-pyridin-3-ol 135128 PubChem C7H9NO2 PAGTXDLKXRBHFL-UHFFFAOYSA-N CC1=NC(=C(C=C1)O)CO 582 0.663 753 867 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 2
KETOPROFEN GLUCURONIDE MSI2A InSource 3.648 507.2084 [M-H]- 40 2.377 1663138 0.975 Ketoprofen glucuronide (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid Ketoprofen glucuronide HMDB0010334 HMDB C22H22O9 PBTXSZZKPHBHMA-LYFYOZKASA-N CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 941 0.74 947 988 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 3.96
7.ALPHA.,17.ALPHA.-DIMETHYL-5.BETA.-ANDROSTANE-3.ALPHA.,17.BETA.-DIOL GLUCURONIDE MSI2A InSource 5.838 567.3174 [M-H]- 80 1.935 2188924 0.973 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 594 0.694 831 893 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 6.82
N-ACETYLTHREONINE MSI2A Regular 0.609 160.0611 [M-H]- 20 2 4509234 0.992 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 849 0.828 894 988 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 0.95
(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 InSource 1.058 399.1509 [2M-H]- 20 2.415 8204318 0.995 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 795 0.712 819 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.09
2-(3,4-DIHYDROXYPHENYL)ACETAMIDE MSI2A InSource 1.93 274.0387 [M-H]- 40 2.023 14760705 0.962 2-(3,4-Dihydroxyphenyl)acetamide 2-(3,4-dihydroxyphenyl)acetamide 70795 PubChem C8H9NO3 PFDFJMIGPOJBQV-UHFFFAOYSA-N C1=CC(=C(C=C1CC(=O)N)O)O 739 0.654 846 883 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 1.34
EPICATECHIN MSI2A InSource 2.763 325.0383 [M-H-CO2]- 40 3.436 3387075 0.876 Epicatechin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol Epicatechin HMDB0001871 HMDB C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 718 0.733 761 816 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Catechins 3.51
(2R,3S,4S,5S,6R)-2-[4-[7-HYDROXY-5-(3-HYDROXYPROPYL)-3-METHYLOL-COUMARAN-2-YL]-2-METHOXY-PHENOXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 3.389 373.1291 [M-H-C7H12O5]- 40 3.869 347207 0.922 MEGxp0_000243 (2R,3S,4S,5S,6R)-2-[4-[7-hydroxy-5-(3-hydroxypropyl)-3-methylol-coumaran-2-yl]-2-methoxy-phenoxy]-6-methyl-tetrahydropyran-3,4,5-triol 23815309 PubChem C25H32O10 PHHIEOZUONPPQY-AIVHQYJCSA-N C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C=C(C=C2)C3C(C4=C(O3)C(=CC(=C4)CCCO)O)CO)OC)O)O)O 508 0.677 694 782 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids 2-arylbenzofuran flavonoids 4.29
5-(4-HYDROXYPENTYL)RESORCINOL MSI2A InSource 4.014 251.1286 [M-H]- 40 2.901 1016326 0.971 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 653 0.676 778 847 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Resorcinols 3.83
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 7.276 797.4336 [M-H-C6H10O4]- 20 0.212 1625630 1 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 376 0.701 892 897 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 6.28
(2R,3R,4S,5S)-2,3,4,5-TETRAHYDROXYHEXANAL MSI2A Regular 0.658 145.05 [M-H-H2O]- 20 2.256 832816 0.755 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 393 0.659 538 707 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 1.06
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL MSI2A Regular 0.712 197.0672 [M-H]- 20 2.143 540873 0.963 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 765 0.774 857 964 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds N-arylamides N-acetylarylamines 1.61
5-NONADECYLBENZENE-1,3-DIOL MSI2A Regular 13.225 375.3264 [M-H]- 80 2.239 1583955 0.915 5-Nonadecyl-1,3-benzenediol 5-nonadecylbenzene-1,3-diol HMDB0030956 HMDB C25H44O2 PUNOCEUUYUXUGR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 731 0.722 872 901 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Resorcinols 12.69
(4E,6E)-3-(3-KETO-3-METHOXY-PROPYL)-2-METHYLOL-DECA-4,6-DIENOIC ACID MSI2A InSource 4.362 313.108 [M-H-C3H6O4]- 40 1.838 5502346 0.978 (4E,6E)-2-(Hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid (4E,6E)-3-(3-keto-3-methoxy-propyl)-2-methylol-deca-4,6-dienoic acid 51136263 PubChem C15H24O5 PVHUKALHRBPQNM-BSWSSELBSA-N CCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O 605 0.661 707 747 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.96
PALATINOSE MSI2A Regular 0.661 341.1069 [M-H]- 20 2.961 1323402 0.986 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 626 0.812 738 867 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 0.97
PGF2BETA MSI2A Regular 6.485 309.2059 [M-H-C2H4O]- 20 2.2 4716086 0.993 Prostaglandin F2b (5Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid PGF2beta HMDB0001483 HMDB C20H34O5 PXGPLTODNUVGFL-JZFBHDEDSA-N CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@@H](O)[C@@H]1CC=C/CCCC(O)=O 482 0.735 729 872 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 5.76
(3R,4S,5R)-OXANE-2,3,4,5-TETROL MSI2A Regular 0.49 131.0347 [M-H-H2O]- 20 1.276 1370607 0.884 Aldehydo-D-xylose (3R,4S,5R)-oxane-2,3,4,5-tetrol HMDB0060254 HMDB C5H10O5 PYMYPHUHKUWMLA-VPENINKCSA-N OC[C@@H](O)[C@H](O)[C@@H](O)C=O 399 0.732 564 576 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentoses 1.03
4-ACETAMIDOBENZOIC ACID MSI2A Regular 2.172 178.0504 [M-H]- 20 1.305 2388750 0.997 4-acetamidobenzoic acid 4-acetamidobenzoic acid DB04500 DrugBank C9H9NO3 QCXJEYYXVJIFCE-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)C(O)=O 724 0.872 912 915 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 2.22
L-METHIONINE S-OXIDE MSI2A InSource 0.563 164.0351 [M-H]- 20 2.664 789432 0.921 L-methionine S-oxide L-methionine S-oxide CHEBI:17016 ChEBI C5H11NO3S QEFRNWWLZKMPFJ-YGVKFDHGSA-N CS(=O)CC[C@H](N)C(O)=O 502 0.708 684 971 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 1.21
FAHFA 16:0/3:0 MSI2A Regular 10.65 327.2528 [M-H]- 20 1.511 1988219 0.869 FAHFA 16:0/3:0 MDLB:0211462 MS-DIAL LipidBlast C19H36O4 QEYBJRUFQPDBLY-UHFFFAOYNA-N CCCCCCCCCCCCCCCC(=O)OC(C)C(O)=O 437 0.706 639 965 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 10.5
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACID MSI2A Regular 8.61 600.1989 [M-H]- 20 1.607 1155440 1 2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid 2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid HMDB0143563 HMDB C35H36ClNO4S QFTNWCBEAVHLQA-XNTDXEJSSA-N [H]C(=C([H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)C(CCC1=CC=CC=C1C(C)(C)O)S(=O)CC1(CC(O)=O)CC1 973 0.928 984 991 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids NA Linear 1,3-diarylpropanoids 9.05
(2S)-2-AMINO-2-ETHYL-GLUTARIC ACID MSI2A Regular 0.528 174.0765 [M-H]- 20 1.575 10602408 0.673 Eglu (2S)-2-amino-2-ethyl-glutaric acid 5311079 PubChem C7H13NO4 QFYBYZLHPIALCZ-ZETCQYMHSA-N CC[C@](CCC(=O)O)(C(=O)O)N 524 0.806 885 937 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.22
(2R)-2-ACETAMIDO-3-[2,3,4-TRIS(OXIDANYL)BUTYLSULFANYL]PROPANOIC ACID MSI2A Regular 0.558 128.0347 [M-H-C4H10O3S]- 20 0.061 10135887 0.969 N-Acetyl-S-(2,3,4-trihydroxybutyl)-L-cysteine (2R)-2-acetamido-3-[2,3,4-tris(oxidanyl)butylsulfanyl]propanoic acid 46783183 PubChem C9H17NO6S QGRUOXFPDCTBCA-KKMMWDRVSA-N CC(=O)N[C@@H](CSCC(C(CO)O)O)C(=O)O 568 0.912 963 964 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 1.43
2-AMINO-5-[[2-(CARBOXYMETHYLAMINO)-2-KETO-1-(SULFOMETHYL)ETHYL]AMINO]-5-KETO-VALERIC ACID MSI2A InSource 0.482 274.9535 [M-H]- 40 0.979 5744794 0.935 Glutathione sulfonic acid 2-amino-5-[[2-(carboxymethylamino)-2-keto-1-(sulfomethyl)ethyl]amino]-5-keto-valeric acid 3486 PubChem C10H17N3O9S QGWRMTHFAZVWAM-UHFFFAOYSA-N C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N 675 0.653 929 957 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.11
KETOISOVALERIC ACID MSI2A Regular 0.949 115.0398 [M-H]- 20 0.711 1262068 0.964 alpha-Ketoisovaleric acid 3-methyl-2-oxobutanoic acid Ketoisovaleric acid HMDB0000019 HMDB C5H8O3 QHKABHOOEWYVLI-UHFFFAOYSA-N CC(C)C(=O)C(O)=O 668 0.858 940 971 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 0.99
ALPHA-D-GALACTOPYRANOSYL-(1->3)-D-GALACTOSE MSI2A InSource 1.227 311.1332 [M+HCO2]- 20 1.659 4994320 0.968 alpha-D-galactosyl-(1->3)-D-galactose alpha-D-galactopyranosyl-(1->3)-D-galactose CHEBI:53651 ChEBI C12H22O11 QIGJYVCQYDKYDW-SDOYDPJRSA-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 860 0.688 933 960 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1.02
2-[4-[3-(4-HYDROXY-3-METHOXY-PHENYL)-1,3,3A,4,6,6A-HEXAHYDROFURO[3,4-C]FURAN-6-YL]-2-METHOXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 3.806 423.0753 [M-H]- 40 1.741 10441345 0.957 Symplocosin 2-[4-[3-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol 5351523 PubChem C26H32O11 QLJNETOQFQXTLI-UHFFFAOYSA-N COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O 756 0.687 877 917 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Lignan glycosides Lignan glycosides 4.53
PRO-GLU MSI2A Regular 1.169 225.0878 [M-H-H2O]- 40 1.487 1378508 0.961 Pro-Glu CHEBI:74762 ChEBI C10H16N2O5 QLROSWPKSBORFJ-BQBZGAKWSA-N OC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 473 0.667 751 770 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.93
2-(OCTADECANOYLOXY)PROPANOIC ACID MSI2A Regular 11.5 355.2838 [M-H]- 20 0.96 4829635 0.945 Stearoyllactic acid 2-(octadecanoyloxy)propanoic acid HMDB0033372 HMDB C21H40O4 QMGGUIASDZZMHS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC(C)C(O)=O 797 0.99 955 966 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 11.6
3-SULFOBENZOIC ACID MSI2A InSource 0.522 194.9969 [M-H]- 40 0.593 7781158 0.927 3-Sulfobenzoic acid 3-sulfobenzoic acid 8477 PubChem C7H6O5S QMWGSOMVXSRXQX-UHFFFAOYSA-N C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)O 597 0.706 928 936 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Sulfobenzoic acids 1.41
3-(CARBOXYMETHYL)BENZOIC ACID MSI2A Regular 1.237 179.0351 [M-H]- 40 2.578 166455 0.949 3-(Carboxymethyl)benzoic acid 3-(carboxymethyl)benzoic acid 268227 PubChem C9H8O4 QNUWEXSGZVBMDV-UHFFFAOYSA-N C1=CC(=CC(=C1)C(=O)O)CC(=O)O 751 0.718 852 964 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 1.72
(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 11.021 433.3327 [M-H]- 40 2.015 472555 0.873 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 670 0.714 879 946 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Vitamin E compounds 10.26
L-THREONYL-L-PROLINE MSI2A Regular 0.881 215.1027 [M-H]- 20 1.424 9371522 0.862 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 889 0.921 953 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.18
(E)-2,7-DIMETHYL-8-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-OXANYL]OXY]-4-DECENEDIOIC ACID MSI2A Regular 1.878 225.1122 [M-H-C6H12O6]- 20 1.037 2719972 0.976 (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 760 0.731 941 948 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Rhamnolipids 2.71
(4AR)-5-HYDROXY-7-ISOPROPYL-6-METHOXY-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID MSI2A Regular 8.79 345.2069 [M-H]- 40 2.552 4055882 0.969 (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 976 0.902 982 987 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.11
GAMMA-TOCOPHEROL MSI2A InSource 12.164 591.3909 [M-H]- 40 1.913 6217033 0.964 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 747 0.685 878 970 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocopherols 12.76
(2S)-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-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-CHROMAN-4-ONE MSI2A InSource 4.519 610.1865 [M-H]- 40 3.407 667791 0.858 hesperidin (2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-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-chroman-4-one 10621 PubChem C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-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(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 529 0.76 727 846 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.4
2-HYDROXY-6-[(8Z,11Z)-PENTADECA-8,11,14-TRIENYL]BENZOIC ACID MSI2A Regular 9.721 341.2119 [M-H]- 40 1.4 6204596 0.882 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 892 0.817 949 960 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 10.33
3-(6-AMINO-9H-PURIN-9-YL)PROPANOIC ACID MSI2A InSource 1.415 134.0463 [M-H-C3H4O2]- 40 1.891 509803 0.963 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 807 0.808 897 952 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 1.19
ARABINONIC ACID MSI2A Regular 0.597 165.0399 [M-H]- 20 2.414 9017771 0.539 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 674 0.808 633 817 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 0.87
FAHFA 24:1/24:0 MSI2A InSource 12.911 425.3617 [M-H]- 20 0.9 700607 0.869 FAHFA 24:1/24:0 MDLB:0213411 MS-DIAL LipidBlast C48H92O4 QZIRKTMPMFISHX-VXPUYCOJNA-N CCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCC=C/CCCCCCCCCC 460 0.717 773 784 MDLB-NEG 12.43
(1R,3R,4S,5R)-1,3,4-TRIHYDROXY-5-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 2.424 367.102 [M-H]- 20 0.757 29138412 0.957 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 942 0.928 989 989 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 2.19
3-[(2Z,5Z)-2-[[3-(2-CARBOXYETHYL)-5-[(Z)-(5-KETO-4-METHYL-3-VINYL-3-PYRROLIN-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[(5-KETO-3-METHYL-4-VINYL-PYRROL-2-YL)METHYLENE]-4-METHYL-3-PYRROLIN-3-YL]PROPIONIC ACID MSI2A Regular 5.719 581.239 [M-H]- 20 1.401 2620551 1 Biliverdin 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[(5-keto-3-methyl-4-vinyl-pyrrol-2-yl)methylene]-4-methyl-3-pyrrolin-3-yl]propionic acid 5280353 PubChem C33H34N4O6 RCNSAJSGRJSBKK-NSQVQWHSSA-N CC=C(/C(=C/C2=C(C(=C(N2)/C=C/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O 599 0.764 828 829 MONA Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Bilirubins 6.45
1-METHYLGUANINE MSI2A InSource 1.313 354.1052 [M-H]- 40 1.506 545083 0.842 1-Methylguanine 2-amino-1-methyl-6,7-dihydro-1H-purin-6-one 1-Methylguanine HMDB0003282 HMDB C6H7N5O RFLVMTUMFYRZCB-UHFFFAOYSA-N CN1C(N)=NC2=C(NC=N2)C1=O 691 0.69 905 960 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-oxopurines 1.56
N-ACETYLGLUTAMIC ACID MSI2A Regular 0.48 188.0556 [M-H]- 20 2.042 15546240 0.968 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 984 0.976 987 997 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.99
3,4-DIHYDROXYMANDELIC ACID MSI2A Regular 0.511 165.0187 [M-H-H2O]- 20 1.402 194692 0.923 3,4-Dihydroxymandelic acid 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid 3,4-Dihydroxymandelic acid HMDB0001866 HMDB C8H8O5 RGHMISIYKIHAJW-UHFFFAOYSA-N OC(C(O)=O)C1=CC=C(O)C(O)=C1 299 0.672 847 983 NIST17 MSMS Organic compounds Benzenoids Phenols Benzenediols Catechols 0.94
(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 5.8 405.2644 [M-H]- 80 3.589 63448482 0.971 (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 904 0.812 933 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 6.32
N-AMIDINO-L-GLUTAMATE MSI2A Regular 0.508 146.0453 [M-H-CH2N2]- 20 1.223 9153469 0.963 N-Amidino-L-glutamate CHEBI:7246 ChEBI C6H11N3O4 RHVVRMJOHATSPD-VKHMYHEASA-N NC(=N)N[C@@H](CCC(O)=O)C(O)=O 878 0.883 964 979 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.81
3-HYDROXY-2-METHYL-BENZOIC ACID MSI2A Regular 1.076 107.0498 [M-H-CO2]- 80 2.408 167393 0.98 3-Hydroxy-2-methylbenzoic Acid 3-hydroxy-2-methyl-benzoic acid 252023 PubChem C8H8O3 RIERSGULWXEJKL-UHFFFAOYSA-N CC1=C(C=CC=C1O)C(=O)O 225 0.698 784 885 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 2.02
(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 InSource 0.618 401.1299 [M+Cl]- 20 2.189 38088738 0.992 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 963 0.816 972 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.1
SULFURIC ACID [(1R,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTYL] ESTER MSI2A Regular 0.551 300.0392 [M-H]- 40 1.563 2290980 0.991 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 883 0.824 951 967 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 1.44
(E)-4-HYDROXYNON-2-ENOIC ACID MSI2A Regular 3.953 343.2122 [2M-H]- 40 3.514 2762049 0.96 4-Hydroxy-2-nonenoic acid (E)-4-hydroxynon-2-enoic acid 10442150 PubChem C9H16O3 RLNIWODKAMVILO-VOTSOKGWSA-N CCCCCC(/C=C/C(=O)O)O 690 0.722 804 892 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 3.39
(2S)-5-HYDROXY-2-(4-METHOXYPHENYL)-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-CHROMAN-4-ONE MSI2A InSource 5.236 653.2095 [M+Cl]- 20 0.804 1621384 0.986 Didymin (2S)-5-hydroxy-2-(4-methoxyphenyl)-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-chroman-4-one 16760075 PubChem C28H34O14 RMCRQBAILCLJGU-HIBKWJPLSA-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(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O 710 0.687 974 977 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.76
2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACID MSI2A InSource 0.518 157.0502 [M-H-H2O]- 20 1.025 1773943 0.808 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 281 0.707 922 996 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.96
2,3-DIKETOINDOLINE-7-CARBOXYLIC ACID MSI2A Regular 0.624 208.0246 [M+OH]- 20 0.818 19926763 0.893 2,3-Dioxoindoline-7-carboxylic acid 2,3-diketoindoline-7-carboxylic acid 2779383 PubChem C9H5NO4 ROODQCZSWXEDJL-UHFFFAOYSA-N C1=CC2=C(C(=C1)C(=O)O)NC(=O)C2=O 321 0.7 759 789 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 1.23
2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-4H-CHROMEN-4-ONE MSI2A Regular 4.527 299.0559 [M-H]- 40 3.504 946724 0.762 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 711 0.768 813 860 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 4.45
4-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-2,3-DIHYDROXY-2-METHYL-BUTYRIC ACID MSI2A InSource 1.505 145.0484 [M-H-C9H6O3]- 20 0.959 578052 0.907 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 631 0.67 847 865 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 1.79
ALPHA-D-GLUCOPYRANOSYL-(1->4)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-D-GLUCOSE MSI2A InSource 0.665 563.181 [2M-H]- 20 2.52 1281252 1 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 798 0.742 854 926 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 1.27
12-HYDROXYJASMONIC ACID MSI2A Regular 2.161 225.1121 [M-H]- 20 1.285 10652011 0.697 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 824 0.794 857 943 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 2.54
(2R)-3-HYDROXY-2-(SALICYLOYLAMINO)PROPIONIC ACID MSI2A Regular 1.577 194.0457 [M-H-CH2O]- 40 0.688 21504348 0.965 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 516 0.789 972 991 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.18
(2S,3R,4S,5S,6R)-2-[4-ALLYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 2.058 317.0316 [M+CHO2]- 40 1.408 1965850 0.848 (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol (2S,3R,4S,5S,6R)-2-[4-allyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol 23757231 PubChem C21H30O12 SFQLDKSMEHBZRN-LWZURRPWSA-N C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 844 0.69 942 964 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 2.99
L-PROLYL-L-GLUTAMINE MSI2A InSource 1.168 284.1251 [M-H]- 40 2.067 378602 0.93 Pro-Gln L-prolyl-L-glutamine CHEBI:74757 ChEBI C10H17N3O4 SHAQGFGGJSLLHE-BQBZGAKWSA-N NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 782 0.755 914 955 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.08
N-[9-[4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-6-OXO-3H-PURIN-2-YL]-2-METHYL-PROPANAMIDE MSI2A InSource 1.603 266.0872 [M+Cl]- 40 2.605 580834 0.781 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 710 0.747 827 917 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 2.55
4-HYDROXY-BUTYRIC ACID MSI2A InSource 0.569 103.0395 [M-H]- 20 1.251 1338472 0.951 4-Hydroxybutyric acid 4-hydroxybutanoic acid 4-hydroxy-butyric acid HMDB0000710 HMDB C4H8O3 SJZRECIVHVDYJC-UHFFFAOYSA-N OCCCC(O)=O 527 0.763 704 705 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.78
(2R,3S,4R,5S)-HEXANE-1,2,3,4,5-PENTOL MSI2A Regular 0.697 165.0763 [M-H]- 20 2.822 2011936 0.734 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 830 0.9 855 958 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 1.05
3-DEHYDROSHIKIMATE MSI2A InSource 0.5 232.9764 [M-H-H2O]- 40 1.677 1818747 0.624 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 833 0.705 903 987 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclohexenones 0.77
3,4-DIMETHOXYPHENOL MSI2A Regular 3.299 153.055 [M-H]- 20 0.262 1209372 0.901 3,4-DIMETHOXYPHENOL 3,4-dimethoxyphenol 16251 PubChem C8H10O3 SMFFZOQLHYIRDA-UHFFFAOYSA-N COC1=C(C=C(C=C1)O)OC 549 0.739 951 986 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 3.7
2-[4,5-DIHYDROXY-6-METHYLOL-2-(4,5,6-TRIHYDROXY-2-METHYLOL-TETRAHYDROPYRAN-3-YL)OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 0.729 293.0877 [M-H]- 40 2.49 121216 1 AC1MPI51 2-[4,5-dihydroxy-6-methylol-2-(4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl)oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 3411518 PubChem C18H32O15 SNFSYLYCDAVZGP-UHFFFAOYSA-N CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O)O 551 0.655 673 979 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 1.33
(2R,3R,4R)-2,3,5-TRIHYDROXY-4-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-VALERALDEHYDE MSI2A InSource 0.553 225.0618 [M+C2H3O2]- 20 2.239 4924945 0.744 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 931 0.835 935 983 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1.09
L-VALYL-L-SERINE MSI2A Regular 0.851 203.1028 [M-H]- 20 1.352 9126055 0.941 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 918 0.937 955 963 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.22
2-OXO-4-METHYLTHIOBUTANOIC ACID MSI2A Regular 1.187 147.0122 [M-H]- 20 0.664 546201 0.854 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 604 0.831 983 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Thia fatty acids 1.27
2-AMINO-3-METHOXYBENZOIC ACID MSI2A Regular 0.956 166.0503 [M-H]- 20 0.81 630300 0.959 3-Methoxyanthranilate 2-amino-3-methoxybenzoic acid HMDB0060374 HMDB C8H9NO3 SXOPCLUOUFQBJV-UHFFFAOYSA-N COC1=CC=CC(C(O)=O)=C1N 481 0.794 805 817 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives M-methoxybenzoic acids and derivatives 1.29
(3S,4R,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYOXOLAN-2-ONE MSI2A Regular 0.486 129.0187 [M-H-CH4O2]- 20 1.934 591224 0.791 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 526 0.735 790 904 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 0.95
(2S)-2-[(1R)-1-CARBOXYUNDECYL]-5-KETO-TETRAHYDROFURAN-2-CARBOXYLIC ACID MSI2A Regular 5.192 327.1803 [M-H]- 20 2.368 182422 0.953 (2S)-2-[(1R)-1-Carboxyundecyl]-5-oxooxolane-2-carboxylic acid (2S)-2-[(1R)-1-carboxyundecyl]-5-keto-tetrahydrofuran-2-carboxylic acid 95228526 PubChem C17H28O6 TUXHHVJPGQUPCF-GUYCJALGSA-N CCCCCCCCCC[C@@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O 704 0.763 845 978 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 5.53
GLUCOSAN MSI2A InSource 0.608 341.1089 [2M-H]- 40 1.793 3889918 0.971 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 933 0.689 948 962 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxepanes NA Oxepanes 1
L-ISOLEUCYL-L-SERINE MSI2A Regular 1.694 217.1184 [M-H]- 20 1.666 4121289 0.907 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 938 0.893 972 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.45
FAHFA 3:0/23:0 MSI2A Regular 12.831 425.3619 [M-H]- 20 1.837 728673 0.678 FAHFA 3:0/23:0 MDLB:0213946 MS-DIAL LipidBlast C26H50O4 UAJAKGNSDUGMRT-UHFFFAOYNA-N CCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CC 487 0.726 625 685 MDLB-NEG 12.48
3-ISOBUTYLGLUTARIC ACID MSI2A Regular 2.967 169.0864 [M-H-H2O]- 20 1.18 1297475 0.974 3-Isobutylglutaric acid 3-isobutylglutaric acid 10976240 PubChem C9H16O4 UATSLDZQNXAKMA-UHFFFAOYSA-N CC(C)CC(CC(=O)O)CC(=O)O 238 0.716 478 999 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.83
ILE-GLY MSI2A InSource 1.906 187.1078 [M-H]- 20 2.058 228329 0.985 Ile-Gly zwitterion {[(2S,3S)-2-azaniumyl-3-methylpentanoyl]amino}acetate Ile-Gly CHEBI:133641 ChEBI C8H16N2O3 UCGDDTHMMVWVMV-FSPLSTOPSA-N [NH3+][C@H](C(=O)NCC(=O)[O-])[C@@H](C)CC 388 0.728 756 996 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.72
4-KETOPIMELIC ACID MSI2A Regular 0.758 173.0449 [M-H]- 20 2.408 1647588 0.763 4-Oxoheptanedioic acid 4-ketopimelic acid 95084 PubChem C7H10O5 UDDSEESQRGPVIL-UHFFFAOYSA-N C(CC(=O)O)C(=O)CCC(=O)O 618 0.735 727 937 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 0.8
4-METHYL-1H-BENZIMIDAZOLE-2-THIOL MSI2A InSource 4.262 131.0608 [M-H-S]- 80 1.63 1175022 0.789 4-methyl-1H-benzimidazole-2-thiol 97521 PubChem C8H8N2S UDQCDDZBBZNIFA-UHFFFAOYSA-N CC1=C2C(=CC=C1)NC(=N2)S 747 0.844 947 973 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 3.72
(1S,3R,4R,5R)-3,4-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID MSI2A InSource 3.377 609.0923 [M-H]- 40 2.334 716988 1 3,4-Di-O-caffeoylquinic acid (1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid HMDB0030705 HMDB C25H24O12 UFCLZKMFXSILNL-PSEXTPKNSA-N O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=CC2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O 731 0.689 811 864 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 3.11
4-(5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-2-HYDROXYPHENYL BETA-D-GLUCOPYRANOSIDE MSI2A InSource 2.984 364.997 [M-H-C6H10O5]- 40 1.836 19427158 0.909 luteolin-4'-O-beta-D-glucopyranoside 4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl beta-D-glucopyranoside CHEBI:68986 ChEBI C21H20O11 UHNXUSWGOJMEFO-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2cc(=O)c3c(O)cc(O)cc3o2)[C@H](O)[C@@H](O)[C@@H]1O 867 0.922 953 957 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 2.84
3-FORMYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER MSI2A Regular 4.01 144.0449 [M-H-C3H4O2]- 80 2.063 3956074 0.973 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 959 0.917 965 968 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids and derivatives 4.32
5-FORMYL-2-HYDROXY-BESYLIC ACID MSI2A Regular 1.797 200.9858 [M-H]- 20 0.455 17565136 0.711 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 602 0.78 988 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 1.35
NARCISSIN MSI2A Regular 3.523 623.1625 [M-H]- 40 2.752 227902 1 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 474 0.72 799 866 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 4.5
5-OXOTETRAHYDROFURAN-2,3-DICARBOXYLIC ACID MSI2A InSource 0.49 173.0557 [M-H]- 20 2.662 3497391 0.427 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 452 0.746 621 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 0.74
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 2.555 349.0594 [M-H]- 40 1.201 1052002 0.94 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 910 0.72 952 965 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 3.19
ERYTHRITOL MSI2A InSource 0.632 119.035 [M-H]- 20 0.815 630462 0.981 Erythritol (2R,3R)-butane-1,2,3,4-tetrol Erythritol HMDB0002994 HMDB C4H10O4 UNXHWFMMPAWVPI-ZXZARUISSA-N OC[C@H](O)[C@H](O)CO 576 0.662 977 978 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 0.96
2,4-DIKETO-5-METHYL-1H-PYRIMIDINE-6-CARBOXYLIC ACID MSI2A Regular 1.356 125.0358 [M-H-CO2]- 40 1.933 353202 0.967 5-Methylorotic acid 2,4-diketo-5-methyl-1H-pyrimidine-6-carboxylic acid 77612 PubChem C6H6N2O4 UQBMFARVSOQVQE-UHFFFAOYSA-N CC1=C(NC(=O)NC1=O)C(=O)O 424 0.718 763 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidinecarboxylic acids and derivatives 0.95
GLYCERO-TETRULOSE MSI2A Regular 2.029 101.024 [M-H-H2O]- 20 1.617 675076 0.916 erythrulose glycero-tetrulose CHEBI:23958 ChEBI C4H8O4 UQPHVQVXLPRNCX-UHFFFAOYSA-N OCC(O)C(=O)CO 273 0.774 824 878 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 1.06
5-OXIDANYL-3,4-DIHYDRO-1H-QUINOLIN-2-ONE MSI2A InSource 2.695 242.0128 [M-H]- 40 2.802 166791 0.899 5-Hydroxy-3,4-dihydroquinolin-2(1H)-one 5-oxidanyl-3,4-dihydro-1H-quinolin-2-one 169153 PubChem C9H9NO2 UTTJAIFHRUAFED-UHFFFAOYSA-N C1CC(=O)NC2=C1C(=CC=C2)O 305 0.653 491 746 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroxyquinolones 2.53
GENISTEIN 7-O-APIOSYL-(1->6)-GLUCOSIDE MSI2A InSource 4.164 270.0487 [M-H-C11H18O9]- 80 3.311 1268230 0.983 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 503 0.768 700 783 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 3.6
TRANS-ZEATIN MSI2A Regular 1.792 218.1046 [M-H]- 40 2.59 1090976 0.977 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 684 0.747 822 852 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-alkylaminopurines 2.41
4-HYDROXY LAURIC ACID MSI2A Regular 6.124 215.1651 [M-H]- 40 1.899 282466 0.997 4-hydroxy lauric acid 4-hydroxy-dodecanoic acid 4-hydroxy lauric acid LMFA01050038 LipidMaps C12H24O3 UZNDHCZORMBARB-UHFFFAOYSA-N C(CC(O)=O)C(CCCCCCCC)O 680 0.702 844 968 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 5.5
5-(2-METHYLPROPYL)-5-(PROP-2-EN-1-YL)-1,3-DIAZINANE-2,4,6-TRIONE MSI2A Regular 4.185 223.1079 [M-H]- 20 0.941 1017433 0.97 Butalbital 5-(2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione HMDB0014386 HMDB C11H16N2O3 UZVHFVZFNXBMQJ-UHFFFAOYSA-N CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O 744 0.806 970 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Barbituric acid derivatives 3.92
OCTYL HYDROGEN SULFATE MSI2A InSource 4.673 224.0616 [2M-H]- 40 0.476 5419423 0.823 octyl hydrogen sulfate octyl hydrogen sulfate CHEBI:83122 ChEBI C8H18O4S UZZYXUGECOQHPU-UHFFFAOYSA-N CCCCCCCCOS(O)(=O)=O 705 0.797 973 981 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters Sulfuric acid monoesters 3.8
(3R,4S,5R)-3,4,5,6-TETRAKIS(OXIDANYL)-2-OXIDANYLIDENE-HEXANOIC ACID MSI2A Regular 0.585 113.0239 [M-H-CH4O4]- 20 1.784 1727454 0.69 (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 904 0.902 978 993 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 0.83
(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 0.62 341.1075 [M-H]- 20 2.326 30676891 0.984 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 922 0.844 920 923 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 0.96
CURCUMIN MSI2A InSource 6.805 368.1202 [M-H]- 20 2.324 3163184 0.961 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 733 0.722 811 839 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 6.35
ANDROSTERONE 3-GLUCURONIDE MSI2A Regular 5.947 465.2494 [M-H]- 40 2.703 258723 0.551 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 662 0.684 829 937 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 5.75
1-AMINO-9,10-DIKETO-4-[3-(2-SULFOXYETHYLSULFONYL)ANILINO]ANTHRACENE-2-SULFONIC ACID MSI2A InSource 2.799 232.0591 [M-2H]2- 40 0.787 6506615 0.8 Reactive Blue 19 parent 1-amino-9,10-diketo-4-[3-(2-sulfoxyethylsulfonyl)anilino]anthracene-2-sulfonic acid 17410 PubChem C22H18N2O11S3 VGPIJNLQDSYRBZ-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N 849 0.785 952 963 NIST20 HighRes MSMS Organic compounds Benzenoids Anthracenes Anthraquinones Anthraquinones 2.26
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID MSI2A Regular 6.363 420.1604 [M-H]- 20 1.949 21621116 0.974 Pitavastatin (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid HMDB0041991 HMDB C25H24FNO4 VGYFMXBACGZSIL-MCBHFWOFSA-N O[C@H](C[C@H](O)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O 966 0.891 978 981 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Phenylquinolines Phenylquinolines 5.67
FAHFA 3:0/22:0 MSI2A Regular 12.598 411.3463 [M-H]- 20 1.819 397183 0.968 FAHFA 3:0/22:0 MDLB:0213940 MS-DIAL LipidBlast C25H48O4 VKYIUCOLGPIDQN-UHFFFAOYNA-N CCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CC 485 0.732 612 671 MDLB-NEG 12.73
L-TYROSYL-L-PROLINE MSI2A Regular 2.004 277.1194 [M-H]- 40 1.745 1431332 0.977 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 684 0.692 889 928 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.7
2-(BENZYLTHIO)-6-METHYL-1H-BENZIMIDAZOLE MSI2A InSource 5.939 203.0648 [M-H]- 40 1.086 9304677 0.962 2-Benzylsulfanyl-6-methyl-1H-benzimidazole 2-(benzylthio)-6-methyl-1H-benzimidazole 493252 PubChem C15H14N2S VPPHIXQVOQZDPP-UHFFFAOYSA-N CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=CC=C3 843 0.683 902 902 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 6.79
3,4,5-TRIMETHOXYPHENOL MSI2A InSource 2.877 168.0419 [M-H-CH3]- 20 1.369 274779 0.85 3,4,5-trimethoxyphenol 3,4,5-trimethoxyphenol CHEBI:2760 ChEBI C9H12O4 VTCDZPUMZAZMSB-UHFFFAOYSA-N COc1cc(O)cc(OC)c1OC 612 0.713 900 954 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 3.81
(1S,3R,4S,5R)-1,3,5-TRIHYDROXY-4-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANECARBOXYLIC ACID MSI2A Regular 2.528 367.1033 [M-H]- 40 2.061 947283 0.655 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 750 0.73 871 935 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 2.24
5-[(2-CHLOROACETYL)AMINO]-2-HYDROXY-BENZOIC ACID MSI2A InSource 1.378 227.997 [M-H-CHClO2]- 40 1.939 2487850 0.903 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 470 0.759 656 937 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 2.08
LEU GLY GLY MSI2A Regular 2.018 244.1291 [M-H]- 20 2.267 3597451 0.735 Leu Gly Gly METLIN:19814 METLIN C10H19N3O4 VWHGTYCRDRBSFI-UHFFFAOYSA-N C(N)(C(=O)NCC(=O)NCC(=O)O)CC(C)C 711 0.761 806 951 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 1.43
2-AMINO-5-CHLORO-4-METHYL-BESYLIC ACID MSI2A InSource 1.76 215.0367 [M-H]- 40 0.292 1025223 0.743 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 563 0.7 970 979 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives p-Methylbenzenesulfonates 2.76
5-HYDROXY-7-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-HYDROXYPHENYL)HEPTAN-3-ONE MSI2A Regular 5.168 343.1537 [M-H]- 20 1.434 6647979 0.958 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 957 0.924 978 978 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 5.86
THR TYR MSI2A Regular 1.173 281.113 [M-H]- 20 1.611 3670574 0.972 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 954 0.919 983 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.78
ETHYL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE MSI2A Regular 2.599 179.0343 [M-H-C2H4]- 20 0.468 755704 0.968 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 653 0.859 990 997 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.54
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID MSI2A Regular 10.944 402.3014 [M-H]- 40 1.688 693750 0.993 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 846 0.783 910 953 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.72
4-AMINOTETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACID MSI2A Regular 1.411 160.0434 [M-H]- 20 0.583 38349870 0.955 4-Aminotetrahydro-2H-thiopyran-4-carboxylic acid 4-aminotetrahydrothiopyran-4-carboxylic acid 336313 PubChem C6H11NO2S WIPRZHGCPZSPLJ-UHFFFAOYSA-N C1CSCCC1(C(=O)O)N 301 0.835 890 892 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.22
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACID MSI2A InSource 2.327 211.0968 [M-H]- 20 1.766 3102009 0.927 (2E,5E)-3,5,7-Trimethylocta-2,5-dienedioic acid (2E,5E)-3,5,7-trimethylocta-2,5-dienedioic acid 102571597 PubChem C11H16O4 WLVNOJMYBIEIPJ-KQQUZDAGSA-N CC(/C=C(C)/C/C(=C/C(=O)O)/C)C(=O)O 312 0.652 711 760 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.11
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPANOIC ACID MSI2A Regular 2.479 239.0914 [M-H]- 20 1.132 848214 0.71 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid HMDB0061112 HMDB C12H16O5 WMCQWXZMVIETAO-UHFFFAOYSA-N CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1 570 0.844 925 978 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Furanoid fatty acids 3.22
ALA PRO MSI2A Regular 1.057 185.0925 [M-H]- 20 1.814 1685465 0.971 Ala Pro METLIN:23860 METLIN C8H14N2O3 WPWUFUBLGADILS-UHFFFAOYSA-N C(N)(C)C(=O)N1C(CCC1)C(=O)O 622 0.663 762 977 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.21
10-NITROOLEIC ACID MSI2A Regular 8.905 326.2321 [M-H]- 20 2.282 420246 0.934 (9E)-10-nitrooctadecenoic Acid (9E)-10-nitrooctadec-9-enoic acid 10-Nitrooleic acid HMDB0062737 HMDB C18H33NO4 WRADPCFZZWXOTI-BMRADRMJSA-N [H]C(CCCCCCCC(O)=O)=C(CCCCCCCC)N(=O)=O 461 0.665 737 855 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.59
N-(4-HYDROXYPHENYL)GLYCINE MSI2A Regular 1.765 166.0507 [M-H]- 20 0.673 429058 0.948 N-(p-hydroxyphenyl)glycine N-(4-hydroxyphenyl)glycine CHEBI:55443 ChEBI C8H9NO3 WRUZLCLJULHLEY-UHFFFAOYSA-N OC(=O)CNc1ccc(O)cc1 523 0.811 951 974 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 1.32
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID MSI2A InSource 1.158 258.9917 [M-H-NH3]- 40 1.569 783105 0.741 DL-Dopa 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid HMDB0000609 HMDB C9H11NO4 WTDRDQBEARUVNC-UHFFFAOYSA-N NC(CC1=CC=C(O)C(O)=C1)C(O)=O 923 0.795 955 964 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1.15
2-HYDROXYBENZENE-1,3-DICARBOXYLIC ACID MSI2A Regular 0.508 181.0138 [M-H]- 20 1.379 1842818 0.843 2-hydroxyisophthalic acid 2-hydroxybenzene-1,3-dicarboxylic acid CHEBI:19643 ChEBI C8H6O5 WVDGHGISNBRCAO-UHFFFAOYSA-N OC(=O)c1cccc(C(O)=O)c1O 667 0.844 903 996 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives M-phthalic acid and derivatives 1.06
[(2R)-3-HYDROXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2A InSource 9.238 556.4453 [M+FA-H]- 20 0.693 6897727 1 [(2R)-3-Hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate [(2R)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 134777355 PubChem C26H48NO7P WVUARHUSWJUGTE-YVHLTTHBSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C 569 0.744 940 940 MONA Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Lysophosphatidylcholines 9.13
3,4-DIMETHYLBESYLIC ACID MSI2A InSource 2.828 287.0958 [M-H]- 40 0.477 1040413 0.694 3,4-Dimethylbenzenesulfonic Acid 3,4-dimethylbesylic acid 14756 PubChem C8H10O3S WYCOJIVDCGJKDB-UHFFFAOYSA-N CC1=C(C=C(C=C1)S(=O)(=O)O)C 570 0.657 942 963 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives p-Methylbenzenesulfonates 3.29
2-HYDROXY-4-METHOXY-BENZALDEHYDE MSI2A Regular 2.167 151.0399 [M-H]- 20 1.151 270767 0.755 2-Hydroxy-4-methoxybenzaldehyde 2-hydroxy-4-methoxy-benzaldehyde 69600 PubChem C8H8O3 WZUODJNEIXSNEU-UHFFFAOYSA-N COC1=CC(=C(C=C1)C=O)O 517 0.7 610 645 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 2.56
CYCLOHEXANE-1,3-DICARBOXYLIC ACID MSI2A Regular 1.128 171.0658 [M-H]- 20 1.22 2475040 0.901 1,3-Cyclohexanedicarboxylic acid cyclohexane-1,3-dicarboxylic acid 107205 PubChem C8H12O4 XBZSBBLNHFMTEB-UHFFFAOYSA-N C1CC(CC(C1)C(=O)O)C(=O)O 665 0.898 926 973 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 0.98
(2S)-2-[(2S,3R,4R)-3,4-DIHYDROXY-5-OXOOXOLAN-2-YL]-2-HYDROXYACETIC ACID MSI2A InSource 0.521 179.0564 [M-H]- 40 1.909 4374062 0.984 D-Glucaro-1,4-lactone (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid HMDB0041862 HMDB C6H8O7 XECPAIJNBXCOBO-MMPJQOAZSA-N [H][C@@](O)(C(O)=O)[C@@]1([H])OC(=O)[C@]([H])(O)[C@@]1([H])O 687 0.767 795 927 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 0.73
2-HYDROXY-2-METHYLBUTANEDIOIC ACID MSI2A Regular 0.49 147.0293 [M-H]- 20 2.018 4994438 0.932 Citramalic acid 2-hydroxy-2-methylbutanedioic acid HMDB0000426 HMDB C5H8O5 XFTRTWQBIOMVPK-UHFFFAOYSA-N CC(O)(CC(O)=O)C(O)=O 823 0.824 914 997 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.69
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A Regular 2.003 204.0665 [M-H]- 40 1.884 7372298 0.971 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 621 0.683 778 810 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.65
N-ACETYLHISTAMINE MSI2A Regular 1.517 152.0826 [M-H]- 20 0.48 53187509 0.959 N-Acetylhistamine N-[2-(1H-imidazol-5-yl)ethyl]acetamide N-Acetylhistamine HMDB0013253 HMDB C7H11N3O XJWPISBUKWZALE-UHFFFAOYSA-N CC(=O)NCCC1=CN=CN1 550 0.964 963 981 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-acetyl-2-arylethylamines 2.13
GLYCYLGLYCYL-L-LEUCINE MSI2A InSource 1.679 288.1553 [2M-H]- 20 1.194 1548041 0.935 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 953 0.753 978 978 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 1.43
4-OXODECANEDIOIC ACID MSI2A Regular 2.115 197.0813 [M-H-H2O]- 20 2.484 474821 0.937 4-Oxosebacic Acid 4-oxodecanedioic acid DB02260 DrugBank C10H16O5 XTQIBFVBYWIHIP-UHFFFAOYSA-N OC(=O)CCCCCC(=O)CCC(O)=O 359 0.687 702 907 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.7
ATORVASTATIN MSI2A InSource 7.027 497.225 [M-H]- 40 1.272 5130191 0.911 Atorvastatin (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid Atorvastatin HMDB0005006 HMDB C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 959 0.768 981 987 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 7.61
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 MSI2A Regular 1.575 207.0865 [M-H-C6H8O4]- 20 2.735 276691 0.945 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 535 0.782 775 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 1.55
5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3,6-DIMETHOXY-4H-CHROMEN-4-ONE MSI2A InSource 4.669 439.0341 [M-H]- 40 2.664 2839320 0.591 Jaceidin 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one HMDB0033819 HMDB C18H16O8 XUWTZJRCCPNNJR-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O 665 0.781 844 869 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 6-O-methylated flavonoids 4.96
ETHOXY-HYDROXY-METHYL-THIOXO-PHOSPHORANE MSI2A InSource 1.626 89.0245 [M-H-C2H4]- 40 0 2442 0.957 O-ETHYL METHYLPHOSPHONOTHIOATE ethoxy-hydroxy-methyl-thioxo-phosphorane 556615 PubChem C3H9O2PS XXNRHOAJIUSMOQ-UHFFFAOYSA-N CCOP(=S)(C)O 364 0.668 999 999 NIST17 MSMS Organic compounds Organophosphorus compounds Organothiophosphorus compounds NA Organothiophosphorus compounds 1.92
VAL GLY VAL MSI2A InSource 2.646 316.1865 [M-H]- 20 1.136 1754892 0.953 Val Gly Val METLIN:23531 METLIN C12H23N3O4 XXROXFHCMVXETG-UHFFFAOYSA-N C(N)(C(=O)NCC(=O)NC(C(=O)O)C(C)C)C(C)C 335 0.823 516 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 1.97
2-METHYL-4-NITRO-BENZOIC ACID MSI2A Regular 1.93 180.0294 [M-H]- 20 0.157 2984328 0.956 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 595 0.859 979 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Nitrobenzoic acids and derivatives 1.86
(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 11.253 639.5483 [M-H]- 20 1.092 5040905 1 PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid HMDB0009012 HMDB C45H78NO8P XYYHNDVKALDFHQ-OXHZBIAZSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 215 0.651 778 782 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 11.29
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID MSI2A InSource 0.802 259.1286 [M-H]- 20 1.697 4358639 0.844 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 917 0.941 948 961 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.3
L-TRYPTOPHYL-L-THREONINE MSI2A InSource 2.662 304.1286 [M-H]- 20 1.762 316021 0.986 Trp-Thr L-tryptophyl-L-threonine CHEBI:141450 ChEBI C15H19N3O4 YBRHKUNWEYBZGT-WLTAIBSBSA-N C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)O 363 0.727 879 937 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2.8
2,6-DIHYDROXY-4-METHYL-BENZOIC ACID MSI2A Regular 1.324 123.0447 [M-H-CO2]- 20 0.828 801129 0.951 2,6-dihydroxy-4-methylbenzoic acid 2,6-dihydroxy-4-methyl-benzoic acid 68074 PubChem C8H8O4 YBZAVRDNSPUMFK-UHFFFAOYSA-N CC1=CC(=C(C(=C1)O)C(=O)O)O 514 0.948 879 900 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 1.6
ACESULFAME MSI2A Regular 1.111 161.9862 [M-H]- 20 0.889 6393779 0.914 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 724 0.899 973 998 MONA Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives NA Organic sulfuric acids and derivatives 1.73
2,3-DIHYDROXY-4-METHOXYBENZOIC ACID MSI2A Regular 0.663 183.0295 [M-H]- 20 1.756 1034517 0.673 2,3-dihydroxy-4-methoxybenzoic acid 2,3-dihydroxy-4-methoxybenzoic acid HMDB0140912 HMDB C8H8O5 YGDRPEIHNMXLJM-UHFFFAOYSA-N COC1=C(O)C(O)=C(C=C1)C(O)=O 507 0.792 829 977 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives P-methoxybenzoic acids and derivatives 1.5
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID MSI2A InSource 2.297 249.0762 [M-H]- 20 2.347 722793 0.494 kynurenine 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid CHEBI:28683 ChEBI C10H12N2O3 YGPSJZOEDVAXAB-UHFFFAOYSA-N NC(CC(=O)c1ccccc1N)C(O)=O 821 0.698 883 964 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.54
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHANOIC ACID MSI2A InSource 3.244 471.2443 [M-H]- 80 0.828 3302927 0.97 Acetic acid, [2-(2-methoxyethoxy)ethoxy]- 2-[2-(2-methoxyethoxy)ethoxy]ethanoic acid 85241 PubChem C7H14O5 YHBWXWLDOKIVCJ-UHFFFAOYSA-N COCCOCCOCC(=O)O 859 0.722 940 959 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 2.44
(2S,3S,4S,5R,6S)-6-[4-(5,7-DIHYDROXY-3,6-DIMETHOXY-4-OXO-4H-CHROMEN-2-YL)-2-HYDROXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID MSI2A InSource 3.273 425.0184 [M-H]- 40 3.996 2857545 0.743 Spinatoside (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid HMDB0037457 HMDB C23H22O14 YIDAQAJEKNRLJS-QJAHINBCSA-N COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O 934 0.929 946 977 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glucuronides 3.08
(2R,3R,4S,5S,6R)-2-[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-CHROMAN-3-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 2.568 383.044 [M+Cl]- 40 3.778 6856648 0.947 (2R,3R,4S,5S,6R)-2-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol 14104308 PubChem C21H24O11 YOVYWMDLYSJYPO-ANWIJZKESA-N C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 667 0.666 750 857 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 2.7
THREOSE MSI2A Regular 0.612 101.0239 [M-H-H2O]- 20 1.534 1513813 0.979 L-threose L-threose Threose CHEBI:21405 ChEBI C4H8O4 YTBSYETUWUMLBZ-IMJSIDKUSA-N [H][C@](O)(CO)[C@@]([H])(O)C=O 843 0.916 950 967 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 0.99
GINSENOSIDE A2 MSI2A InSource 7.54 567.3186 [M+CHO2]- 40 2.039 421413 0.996 Ginsenoside A2 2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol HMDB0035857 HMDB C42H72O14 YURJSTAIMNSZAE-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O 626 0.652 765 837 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 7.19
2-[(3-AMMONIO-1-OXOPROPYL)AMINO]-4-METHYLPENTANOATE MSI2A InSource 2.189 172.098 [M-H]- 40 2.022 239101 0.967 2-(3-ammoniopropanoylamino)-4-methyl-valerate 2-[(3-ammonio-1-oxopropyl)amino]-4-methylpentanoate 75637852 PubChem C9H18N2O3 YVFFCSSMTOXAQS-UHFFFAOYSA-N CC(C)CC(C(=O)[O-])NC(=O)CC[NH3+] 411 0.667 646 794 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 1.76
GINKGOLIC ACID MSI2A Regular 10.719 345.2433 [M-H]- 40 1.549 6237462 0.927 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 973 0.861 984 991 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Salicylic acids 11.01
3-CARBAZOL-9-YLPROPIONIC ACID MSI2A InSource 5.143 214.0332 [2M-H]- 40 0.85 771413 0.978 3-Carbazol-9-yl-propionic acid 3-carbazol-9-ylpropionic acid 219301 PubChem C15H13NO2 ZAJJJOMMWPVJMH-UHFFFAOYSA-N C1=CC=C2C(=C1)C3=CC=CC=C3N2CCC(=O)O 906 0.788 990 995 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Carbazoles Carbazoles 5.4
6-AMINOPYRIDINE-3-CARBOXYLIC ACID MSI2A Regular 0.72 137.0355 [M-H]- 20 0.732 520110 0.923 6-aminonicotinic acid 6-aminopyridine-3-carboxylic acid CHEBI:68583 ChEBI C6H6N2O2 ZCIFWRHIEBXBOY-UHFFFAOYSA-N Nc1ccc(cn1)C(O)=O 576 0.766 956 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 0.87
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 InSource 3.617 577.2509 [M+CHO2]- 20 0.99 4510329 1 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 931 0.696 977 987 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 4.61
3ALPHA-HYDROXY-5ALPHA-ANDROSTAN-17BETA-YL BETA-D-GLUCOPYRANOSIDURONIC ACID MSI2A InSource 5.379 583.3128 [M-H]- 80 2.763 1692267 0.978 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid 3alpha-hydroxy-5alpha-androstan-17beta-yl beta-D-glucopyranosiduronic acid CHEBI:133517 ChEBI C25H40O8 ZJYZOWMDMWQJIV-WWLGJQRMSA-N O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C(O)=O 570 0.665 801 920 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 5.84
3-AMINO-2-HYDROXY-5-SULFO-BENZOIC ACID MSI2A InSource 0.974 253.041 [M-H-H2O]- 40 1.344 938915 0.503 3-Amino-5-sulfosalicylic acid 3-amino-2-hydroxy-5-sulfo-benzoic acid 22573 PubChem C7H7NO6S ZLTOYIGWKLTQBJ-UHFFFAOYSA-N C1=C(C=C(C(=C1C(=O)O)O)N)S(=O)(=O)O 466 0.659 887 902 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Sulfobenzoic acids 1.37
4-HYDROXYHIPPURIC ACID MSI2A Regular 1.596 194.0449 [M-H]- 20 0.854 17179105 0.964 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 336 0.777 574 580 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hippuric acids 1.5
ETHYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE MSI2A InSource 4.477 436.2243 [M-H]- 40 1.004 6960246 0.995 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 723 0.65 796 826 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acid esters 4.38
(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 MSI2A Regular 2.63 517.1567 [M-H]- 40 1.264 851914 0.894 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 923 0.755 972 976 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 2.63
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL MSI2A InSource 3.73 475.1732 [2M-H]- 20 2.481 2233057 0.966 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 954 0.856 958 986 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 3.08
(+)-8,11,13-TOTARA-TRIEN-13-OL MSI2A InSource 11.261 615.5393 [M-H]- 20 0.059 9438945 1 (+)-Totarol (+)-8,11,13-totara-trien-13-ol LMPR0104070001 LipidMaps C20H30O ZRVDANDJSTYELM-FXAWDEMLSA-N C1C([C@]2([C@](CC1)(C3=C(CC2)C(=C(C=C3)O)C(C)C)C)[H])(C)C 334 0.773 970 976 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 10.27
ADGGA 20:1_20:0_20:1 MSI2A InSource 11.468 755.6415 [M-H]- 20 0.17 842347 1 ADGGA 20:1_20:0_20:1 MDLB:0005960 MS-DIAL LipidBlast C69H126O12 ZTMCEDAARVHQKX-CDAVXRBQNA-N CCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCC=C/CCCCCCCC)C(O)=O)COC(=O)CCCCCCCCCC=C/CCCCCCCC 528 0.732 915 916 LipidBlast-Neg 11.68
3-(5-FORMYL-2-HYDROXY-PHENOXY)-4-METHOXY-BENZOIC ACID MSI2A Regular 4.602 137.0241 [M-H-C8H6O3]- 80 1.873 36429629 0.976 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 889 0.816 937 948 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 3.8
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID MSI2A Regular 2.814 229.0979 [M-H]- 40 1.616 4734265 0.972 (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 938 0.855 975 981 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 3.68
3-(3-HYDROXY-4-METHOXYPHENYL)PROPANOIC ACID MSI2A InSource 1.993 195.0288 [M-H]- 20 2.53 844483 0.85 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 495 0.651 682 772 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.72
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE MSI2A InSource 5.069 439.1875 [M-H]- 40 2.392 3767828 0.877 (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 788 0.81 874 896 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 4.26
QUINOLINE-2,8-DIOL MSI2A Regular 2.91 160.0405 [M-H]- 80 2.806 318519 0.989 quinoline-2,8-diol quinoline-2,8-diol CHEBI:17715 ChEBI C9H7NO2 ZXZKYYHTWHJHFT-UHFFFAOYSA-N Oc1ccc2cccc(O)c2n1 858 0.801 920 956 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Quinolones and derivatives 2.6
CALYCOSIN MSI2A Regular 4.266 283.0609 [M-H]- 40 2.756 241886 0.8 Calycosin LMPK12050056 LipidMaps C16H12O5 ZZAJQOPSWWVMBI-UHFFFAOYSA-N C=1(C=CC2=C(C1)OC=C(C2=O)C3=CC(=C(C=C3)OC)O)O 645 0.776 863 914 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids 3'-hydroxy,4'-methoxyisoflavonoids 5.15
2,3-DIMETHYLBESYLIC ACID MSI2A Regular 2.853 185.0278 [M-H]- 40 0.206 514580 0.842 2,3-Dimethylbenzenesulfonic acid 2,3-dimethylbesylic acid 172623 PubChem C8H10O3S ZZXDRXVIRVJQBT-UHFFFAOYSA-N CC1=C(C(=CC=C1)S(=O)(=O)O)C 475 0.676 940 984 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 3.15
5-FORMYL-2-HYDROXY-3-METHYL-BENZOIC ACID MSI2B Regular 4.513 135.0446 [M-H-CO2]- 20 0.478 970524 0.953 5-Formyl-3-methylsalicylic acid 5-formyl-2-hydroxy-3-methyl-benzoic acid 80438 PubChem C9H8O4 AAOLKUONXGOAGA-UHFFFAOYSA-N CC1=CC(=CC(=C1O)C(=O)O)C=O 358 0.785 744 745 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 1.9
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 MSI2B Regular 0.483 161.0451 [M-H-C13H16O6]- 20 1.737 6595850 0.87 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 804 0.776 940 971 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 2.59
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACID MSI2B Regular 3.748 171.1021 [M-H-C9H16O2]- 20 1.308 1616191 0.941 (11E,15Z)-9,10,13-Trihydroxy-11,15-octadecadienoic acid (11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 23872026 PubChem C18H32O5 ADHVWICOFLYDST-MKZMYESJSA-N CC/C=CCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O 723 0.872 869 873 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 5.64
D-GALACTOPYRANURONIC ACID MSI2B Regular 5.078 193.0343 [M-H]- 20 2.555 290453 0.917 D-galactopyranuronic acid D-galactopyranuronic acid CHEBI:4153 ChEBI C6H10O7 AEMOLEFTQBMNLQ-YMDCURPLSA-N OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O 302 0.855 570 747 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glucuronic acid derivatives 0.69
5-[(2S,4R)-4-HYDROXY-5-KETO-1-METHYL-PYRROLIDIN-2-YL]NICOTINIC ACID MSI2B Regular 1.115 235.0717 [M-H]- 20 0.634 3258754 0.949 CTK8G2844 5-[(2S,4R)-4-hydroxy-5-keto-1-methyl-pyrrolidin-2-yl]nicotinic acid 46781754 PubChem C11H12N2O4 ALVPIMYZTKPQTE-DTWKUNHWSA-N CN1[C@@H](C[C@H](C1=O)O)C2=CC(=CN=C2)C(=O)O 584 0.864 982 982 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 2.29
HEXCER 16:0;2O/18:1;O MSI2B Regular 13.644 774.5746 [M+CH3COO]- 20 0.813 9507897 1 HexCer 16:0;2O/18:1;O MDLB:0274464 MS-DIAL LipidBlast C40H77NO9 AMZVWNHFXQDLFY-SQFISAMPNA-N CCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=C/CCCCCC 439 0.658 876 937 LipidBlast-Neg NA NA NA NA NA 10.6
(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAPENTACOSAN-1-AMINIUM 4-OXIDE MSI2B Regular 10.873 554.3466 [M+CH3COO]- 20 0.542 196799432 0.978 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 697 0.881 819 823 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 9.29
HEXCER 16:2;2O/18:0;O MSI2B Regular 13.543 772.5588 [M+CH3COO]- 20 0.826 5603142 1 HexCer 16:2;2O/18:0;O MDLB:0275265 MS-DIAL LipidBlast C40H75NO9 AXSLKOJPXNZXDK-NUZQFDAVNA-N CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCC 390 0.653 867 936 LipidBlast-Neg NA NA NA NA NA 10.59
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 13.357 790.5689 [M+CH3COO]- 20 1.082 3316168 1 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 656 0.719 823 869 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 10.09
3-(4-FLUOROPHENYL)-3-(VERATROYLAMINO)PROPIONIC ACID MSI2B Regular 2.544 180.0662 [M-H-C9H7FO2]- 20 0.478 5998569 0.982 3-(3,4-Dimethoxy-benzoylamino)-3-(4-fluoro-phenyl)-propionic acid 3-(4-fluorophenyl)-3-(veratroylamino)propionic acid 3121004 PubChem C18H18FNO5 BAZGVEVIVJMDHK-UHFFFAOYSA-N COC1=C(C=C(C=C1)C(=O)NC(CC(=O)O)C2=CC=C(C=C2)F)OC 419 0.739 888 906 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 5.4
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2B Regular 11.685 480.3097 [M-H]- 40 0.52 1592872 1 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 783 0.715 965 991 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 8.52
(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 MSI2B Regular 2.217 397.1121 [M-H-C9H6O3]- 20 0.759 6127373 0.979 (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 590 0.789 654 654 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 4.3
N-[(2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]ACETAMIDE MSI2B Regular 10.842 400.3063 [M+CH3COO]- 20 0.859 1067495 1 N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide CHEBI:92736 ChEBI C20H39NO3 BLTCBVOJNNKFKC-VQTJNVASSA-N CCCCCCCCCCCCCC=C[C@H]([C@H](CO)NC(=O)C)O 783 0.806 818 826 LipidBlast-Neg Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 9.81
3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID MSI2B Regular 1.694 195.0662 [M-H]- 40 1.733 1163353 0.93 Hydroferulic acid 3-(4-hydroxy-3-methoxyphenyl)propanoic acid HMDB0062121 HMDB C10H12O4 BOLQJTPHPSDZHR-UHFFFAOYSA-N COC1=C(O)C=CC(CCC(O)=O)=C1 966 0.837 980 993 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.8
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 0.486 145.0499 [M-H-C7H13NO2]- 20 1.61 382849 0.816 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 801 0.728 918 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.65
(2R)-3-{[(2,3-DIHYDROXYPROPOXY)(HYDROXY)PHOSPHORYL]OXY}-2-HYDROXYPROPYL HEXADECANOATE MSI2B Regular 10.118 483.2729 [M-H]- 40 0.958 2654446 0.947 1-palmitoyl-sn-glycero-3-phosphoglycerol (2R)-3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate CHEBI:85407 ChEBI C22H45O9P BVJSKAUUFXBDOB-BPGUCPLFSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)CO 799 0.752 954 989 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Lysophosphatidylglycerols 7.31
3-ETHOXY-4-HYDROXYBENZALDEHYDE MSI2B Regular 1.706 136.016 [M-H-C2H5]- 20 1.57 117544 0.88 Ethyl vanillin 3-ethoxy-4-hydroxybenzaldehyde HMDB0029665 HMDB C9H10O3 CBOQJANXLMLOSS-UHFFFAOYSA-N CCOC1=C(O)C=CC(C=O)=C1 538 0.795 774 946 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Hydroxybenzaldehydes 3.04
HEXCER 17:1;2O/17:1;O MSI2B Regular 13.529 772.559 [M+CH3COO]- 20 0.897 9753498 1 HexCer 17:1;2O/17:1;O MDLB:0276487 MS-DIAL LipidBlast C40H75NO9 CIFMWAKWQVZPHY-HTHZRAQTNA-N CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCC=C/CCCCCCCCC 387 0.702 864 935 MDLB-NEG NA NA NA NA NA 10.59
N-[1-(1H-BENZIMIDAZOL-2-YL)ETHYL]BENZENESULFONAMIDE MSI2B Regular 0.897 156.0125 [M-H-C9H8N2]- 40 1.75 290012 0.962 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 660 0.792 868 970 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 5.63
2-[3-[3-HYDROXY-4-(4-HYDROXYPHENYL)-2,5-DIMETHOXY-PHENYL]-5-KETO-2H-FURAN-2-YL]ACETIC ACID MSI2B Regular 1.464 385.0914 [M-H]- 20 1.865 780110 0.69 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 519 0.676 815 884 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 4.54
2-(6-HYDROXYHEXYL)-3-METHYLENE-SUCCINIC ACID MSI2B Regular 0.914 229.1071 [M-H]- 20 1.458 2205861 0.949 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 431 0.75 892 990 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 2.39
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER MSI2B Regular 0.87 180.0667 [M-H-C4H8]- 40 1.459 4742757 0.962 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 887 0.753 954 980 NIST20 HighRes MSMS 4.16
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID MSI2B Regular 1.602 235.0974 [M-H]- 20 0.535 17446495 0.972 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 592 0.715 937 966 MONA Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 3.65
4-[[4-(4-FLUOROPHENYL)PIPERIDIN-3-YL]METHOXY]-2-METHOXYPHENOL MSI2B Regular 0.735 123.0082 [M-H-C13H18FN]- 20 1.203 614923 0.549 (-)-trans-4-[4-(4'-Fluorophenyl)-3-piperidinylmethoxy]-2-methoxyphenol(Paroxetine metabolite) 4-[[4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2-methoxyphenol 10359344 PubChem C19H22FNO3 DTXXMQRFTUCBHG-UHFFFAOYSA-N COC1=C(C=CC(=C1)OCC2CNCCC2C3=CC=C(C=C3)F)O 438 0.663 794 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Phenylpiperidines Phenylpiperidines 7.17
(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC ACID MSI2B Regular 1.466 193.0502 [M-H-C15H20O8]- 20 1.698 924762 0.835 (5Z)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid (5Z)-4-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid 133053892 PubChem C25H30O12 DUNFAZHEVVYXGG-KOVLKZNOSA-N CC1=C(/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(C1)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C(=O)O 825 0.743 933 995 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.69
CER 18:0;2O/17:0;(3OH) MSI2B Regular 13.963 628.5527 [M+CH3COO]- 20 0.827 128852354 0.984 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 355 0.665 820 847 MDLB-NEG Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.24
2-(3',3'-DIMETHYL-6-NITRO-SPIRO[CHROMENE-2,2'-INDOLINE]-1'-YL)ETHANOL MSI2B Regular 4.131 703.2781 [2M-H]- 20 0.752 363913 1 2-(3',3'-Dimethyl-6-nitrospiro[chromene-2,2'-indolin]-1'-yl)ethanol 2-(3',3'-dimethyl-6-nitro-spiro[chromene-2,2'-indoline]-1'-yl)ethanol 3104858 PubChem C20H20N2O4 FGJPKPQMQFZPJY-UHFFFAOYSA-N CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C=CC(=C4)[N+](=O)[O-])CCO)C 434 0.651 897 991 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 6.63
FAHFA 4:0/18:0 MSI2B Regular 10.659 369.2992 [M-H]- 20 1.328 10746501 0.989 FAHFA 4:0/18:0 MDLB:0213968 MS-DIAL LipidBlast C22H42O4 FHPKXAVCBUSXDO-UHFFFAOYNA-N CCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCC 713 0.937 882 888 MDLB-NEG 11.7
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE MSI2B Regular 1.983 593.1513 [M-H]- 40 3.209 232240 0.987 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 455 0.696 713 799 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 3.33
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE MSI2B Regular 4.202 221.0811 [M-H]- 20 2.848 147358 0.82 Diethyl phthalic acid 1,2-diethyl benzene-1,2-dicarboxylate HMDB0094660 HMDB C12H14O4 FLKPEMZONWLCSK-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1C(=O)OCC 485 0.692 728 947 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 5.75
FAHFA 22:4/22:3 MSI2B Regular 10.777 663.5388 [M-H]- 20 0 14470290 1 FAHFA 22:4/22:3 MDLB:0213127 MS-DIAL LipidBlast C44H72O4 FMEKLQDFVCKAQR-VKBWLZLZNA-N CCCCCC=C/CC=C/CC=C/C(CCCCCCCC(O)=O)OC(=O)CCCCCCCCC=C/CC=C/CC=C/CC=C/CC 524 0.732 932 932 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very long-chain fatty acids 12.44
FAHFA 20:1/20:0 MSI2B Regular 11.443 619.5675 [M-H]- 20 0 10882899 0.98 FAHFA 20:1/20:0 MDLB:0212444 MS-DIAL LipidBlast C40H76O4 FVUVWQPWWJWUHE-NXVVXOECNA-N CCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCCC=C/CCCCCCCC 524 0.732 932 932 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 12.5
FAHFA 18:2/18:1 MSI2B Regular 9.827 559.4732 [M-H]- 20 0 93881616 0.994 FAHFA 18:2/18:1 MDLB:0211990 MS-DIAL LipidBlast C36H64O4 GKFRCWOFCMCBNW-GSCXELOCNA-N CCCCCCCCC=C/C(CCCCCCC(O)=O)OC(=O)CCCCCCCC=C/CC=C/CCCCC 524 0.732 932 932 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 12.45
1,3,4-TRIHYDROXY-5-[(E)-3-[2-(4-HYDROXY-3-METHOXY-PHENYL)-7-METHOXY-3-METHYLOL-COUMARAN-5-YL]ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID MSI2B Regular 0.509 191.0563 [M-H-C20H18O6]- 40 2.464 3003098 0.93 1,3,4-Trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid 1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-3-methylol-coumaran-5-yl]acryloyl]oxy-cyclohexanecarboxylic acid 45782923 PubChem C27H30O12 GQMNGGACVSAOEC-ZZXKWVIFSA-N COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)OC4CC(CC(C4O)O)(C(=O)O)O 923 0.884 967 973 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids 2-arylbenzofuran flavonoids 4.05
FAHFA 4:0/18:1 MSI2B Regular 10.102 367.2837 [M-H]- 20 1.166 2984633 0.851 FAHFA 4:0/18:1 MDLB:0213969 MS-DIAL LipidBlast C22H40O4 GSQXEMQNEFVBOI-LGMDPLHJNA-N CCCCCCCCC=C/C(CCCCCCC(O)=O)OC(=O)CCC 632 0.898 833 851 MDLB-NEG 11.51
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY}-1,3,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID MSI2B Regular 0.516 191.0564 [M-H-C9H6O3]- 40 2.624 1454076 0.916 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 877 0.873 931 976 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 1.79
CAR(DC5:0(3ME)) MSI2B Regular 0.485 145.0501 [M-H-C7H13NO2]- 20 0.846 8865719 0.96 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 891 0.989 991 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.64
PINORESINOL MSI2B Regular 1.704 151.0397 [M-H-C12H14O3]- 20 0.545 1615799 0.878 (+)-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 594 0.731 977 999 NIST17 MSMS Organic compounds Lignans, neolignans and related compounds Furanoid lignans NA Furanoid lignans 6.11
FAHFA 18:3/18:2 MSI2B Regular 9.232 555.4417 [M-H]- 20 0 47082008 1 FAHFA 18:3/18:2 MDLB:0212047 MS-DIAL LipidBlast C36H60O4 IAOYSCCQUOMEOA-QWLHRQDMNA-N CCCCCC=C/CC=C/C(CCCCCCC(O)=O)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 524 0.732 932 932 LipidBlast-Neg 12.44
3,4-DIHYDROXYBENZALDEHYDE MSI2B Regular 16.262 137.0245 [M-H]- 80 1.502 42505 0.954 3,4-Dihydroxybenzaldehyde 3,4-dihydroxybenzaldehyde HMDB0059965 HMDB C7H6O3 IBGBGRVKPALMCQ-UHFFFAOYSA-N OC1=CC=C(C=O)C=C1O 478 0.69 896 941 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Hydroxybenzaldehydes 1.42
2-[HYDROXY-[(2R)-2-HYDROXY-3-STEAROYLOXY-PROPOXY]PHOSPHORYL]OXYETHYL-TRIMETHYL-AMMONIUM MSI2B Regular 11.768 582.378 [M+CH3COO]- 20 0.507 37354949 0.999 1-Stearoyl-sn-glycero-3-phosphocholine 2-[hydroxy-[(2R)-2-hydroxy-3-stearoyloxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium 497300 PubChem C26H55NO7P IHNKQIMGVNPMTC-RUZDIDTESA-O CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O 682 0.876 803 807 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Lysophosphatidylcholines 10.33
3-ISOCHROMANONE MSI2B Regular 1.892 147.0444 [M-H]- 20 1.1 742536 0.989 3-Isochromanone isochroman-3-one 3-Isochromanone 78092 PubChem C9H8O2 ILHLUZUMRJQEAH-UHFFFAOYSA-N C1C2=CC=CC=C2COC1=O 744 0.879 900 901 MONA Organic compounds Organoheterocyclic compounds Benzopyrans 2-benzopyrans 2-benzopyrans 3.63
FAHFA 17:0/18:0 MSI2B Regular 10.616 551.5052 [M-H]- 20 0.904 4144564 0.868 FAHFA 17:0/18:0 MDLB:0211709 MS-DIAL LipidBlast C35H68O4 IMSVZRAIPHPOKC-UHFFFAOYNA-N CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(O)=O 308 0.652 738 770 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 12.67
3-SUCCINOYLPYRIDINE MSI2B Regular 1.018 178.0503 [M-H]- 20 0.48 4583739 0.969 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 590 0.829 973 999 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Gamma-keto acids and derivatives 2.1
(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 MSI2B Regular 0.61 179.0554 [M-H-C19H32O6]- 20 2.256 14836632 0.991 (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 820 0.804 841 855 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 4.91
3-METHOXY-4-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-BENZOIC ACID MSI2B Regular 0.651 167.0346 [M-H-C6H10O5]- 20 1.943 1263473 0.817 3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 3-methoxy-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-benzoic acid 14132336 PubChem C14H18O9 JYFOSWJYZIVJPO-UHFFFAOYSA-N COC1=C(C=CC(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O 578 0.723 698 873 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Hydrolyzable tannins 2.02
4-HYDROXYBENZOIC ACID [7-METHYLOL-1-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-5-YL] ESTER MSI2B Regular 0.675 137.024 [M-H-C15H20O8]- 20 0.777 1231839 0.926 [7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate 4-hydroxybenzoic acid [7-methylol-1-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] ester 23900070 PubChem C22H26O11 JZWZFNOVWZEQMF-UHFFFAOYSA-N C1=COC(C2C1C(C=C2CO)OC(=O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 261 0.891 952 993 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Iridoid O-glycosides 3.21
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 MSI2B Regular 6.416 555.23 [M-H]- 20 0.89 36387920 0.968 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 908 0.869 973 978 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 8.17
(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 1.743 295.1174 [M-H]- 20 2.276 1309359 0.787 (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 898 0.651 937 958 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 3.83
(2S)-2-AMINO-3-(1-FORMYLINDOL-3-YL)PROPIONIC ACID MSI2B Regular 4.485 203.0816 [M-H-CO]- 20 1.733 2278520 0.985 1-Formyl-L-tryptophan (2S)-2-amino-3-(1-formylindol-3-yl)propionic acid 15098102 PubChem C12H12N2O3 KRUDZOGZZBVSHD-JTQLQIEISA-N C1=CC=C2C(=C1)C(=CN2C=O)C[C@@H](C(=O)O)N 952 0.813 971 981 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.51
2-OXALOBENZOIC ACID MSI2B Regular 2.42 193.0143 [M-H]- 20 0.839 647006 0.885 2-(Carboxycarbonyl)benzoic acid 2-oxalobenzoic acid 10710 PubChem C9H6O5 LFLOMAIEONDOLV-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)C(=O)O)C(=O)O 587 0.783 909 944 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 0.99
1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 10.152 552.3311 [M+CH3COO]- 20 0.851 732208 1 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 0.833 810 828 MDLB-NEG Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 8.95
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE MSI2B Regular 4.303 314.0959 [M-H]- 20 1.134 1857904 0.986 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 483 0.791 801 833 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 5.64
2-[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXY-3-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUTYRIC ACID [4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZYL] ESTER MSI2B Regular 0.937 295.1022 [M-H-C22H22O8]- 20 0.975 2239834 0.949 [4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate 2-[(Z)-3-(4-hydroxyphenyl)acryloyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butyric acid [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester 45359874 PubChem C33H42O17 LZXXRASHAINSDN-ZLFKWPTHSA-N CC(C)(C(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)/C=CC3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 205 0.701 470 874 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.24
(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 MSI2B Regular 0.595 149.045 [M-H-C16H26O6]- 20 1.835 2764137 0.982 (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 594 0.755 742 797 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 3.81
(1-HYDROXYCYCLOPENTYL)(PHENYL)ACETIC ACID MSI2B Regular 1.702 135.0446 [M-H-C5H8O]- 20 0.121 7177030 0.96 (1-hydroxycyclopentyl)phenylacetic acid (1-hydroxycyclopentyl)(phenyl)acetic acid CHEBI:59684 ChEBI C13H16O3 MHVVPVXRMHIATI-UHFFFAOYSA-N OC(=O)C(c1ccccc1)C1(O)CCCC1 619 0.851 986 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 4.12
3-KETO-4H-QUINOXALINE-2-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 1.666 189.0298 [M-H-C2H4]- 20 0.309 1520886 0.867 Ethyl 3-hydroxyquinoxaline-2-carboxylate 3-keto-4H-quinoxaline-2-carboxylic acid ethyl ester 248643 PubChem C11H10N2O3 MIIFHRBUBUHJMC-UHFFFAOYSA-N CCOC(=O)C1=NC2=CC=CC=C2NC1=O 601 0.684 987 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinoxalines 3
SCHAFTOSIDE MSI2B Regular 2.287 563.1407 [M-H]- 40 3.994 4328787 0.978 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 761 0.854 870 905 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 3.3
SULFURIC ACID LAURYL ESTER MSI2B Regular 8.101 265.1477 [M-H]- 40 0.7 24973865 0.971 Lauryl sulfate sulfuric acid lauryl ester 8778 PubChem C12H26O4S MOTZDAYCYVMXPC-UHFFFAOYSA-N CCCCCCCCCCCCOS(=O)(=O)O 778 0.747 963 973 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters Sulfuric acid monoesters 6.36
2-(4,4-DIFLUOROCYCLOHEXYL)ACETIC ACID MSI2B Regular 1.366 177.0736 [M-H]- 20 0.142 1095457 1 2-(4,4-Difluorocyclohexyl)acetic acid 2-(4,4-difluorocyclohexyl)acetic acid 53420743 PubChem C8H12F2O2 MQIZLGQPDADKKW-UHFFFAOYSA-N C1CC(CCC1CC(=O)O)(F)F 610 0.832 999 999 NIST20 HighRes MSMS Organic compounds Organohalogen compounds Alkyl halides Cyclohexyl halides Cyclohexyl halides 3.14
2-[(1Z)-5-FLUORO-1-[(4-METHANESULFONYLPHENYL)METHYLIDENE]-2-METHYL-1H-INDEN-3-YL]ACETIC ACID MSI2B Regular 2.849 371.0757 [M-H]- 20 0.402 2542818 0.877 Exisulind 2-[(1Z)-5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl]acetic acid DB06246 DrugBank C20H17FO4S MVGSNCBCUWPVDA-MFOYZWKCSA-N CC1=C(CC(O)=O)C2=CC(F)=CC=C2C1=C/C1=CC=C(C=C1)S(C)(=O)=O 536 0.674 961 973 NIST17 MSMS Organic compounds Benzenoids Indenes and isoindenes NA Indenes and isoindenes 6.44
CER 18:0;2O/16:0;(3OH) MSI2B Regular 13.841 614.5363 [M+CH3COO]- 20 0.81 35542275 0.98 Cer 18:0;2O/16:0;(3OH) MDLB:0076511 MS-DIAL LipidBlast C34H69NO4 NANAYHZEAHRCME-UHFFFAOYNA-N CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCC 465 0.755 857 868 MDLB-NEG Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.27
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 2.52 593.1519 [M-H]- 40 2.517 396812 1 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 627 0.736 862 909 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 3.56
2-KETOGLUTARIC ACID DIETHYL ESTER MSI2B Regular 0.5 201.076 [M-H]- 20 2.628 2168730 0.661 Diethyl 2-oxopentanedioate 2-ketoglutaric acid diethyl ester 80070 PubChem C9H14O5 NGRAIMFUWGFAEM-UHFFFAOYSA-N CCOC(=O)CCC(=O)C(=O)OCC 386 0.721 619 777 MONA Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Gamma-keto acids and derivatives 3.35
2-(4-HEXOXYPHENYL)ACETIC ACID MSI2B Regular 0.809 107.0498 [M-H-C7H12O2]- 80 2.117 93538 0.971 2-[4-(Hexyloxy)phenyl]acetic acid 2-(4-hexoxyphenyl)acetic acid 108872 PubChem C14H20O3 NPDQZDCDWUBCQK-UHFFFAOYSA-N CCCCCCOC1=CC=C(C=C1)CC(=O)O 747 0.74 887 993 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 5.99
CER 19:0;2O/17:0;(3OH) MSI2B Regular 14.064 642.5683 [M+CH3COO]- 20 0.592 42666866 0.958 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 402 0.739 848 848 MDLB-NEG Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 12.28
PHEOPHORBIDE A MSI2B Regular 10.73 591.2603 [M-H]- 20 0.734 4162675 0.928 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 605 0.681 890 909 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Chlorins 7.26
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 0.479 131.0344 [M-H-C7H13O2N]- 20 1.482 445256 0.757 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 567 0.807 896 974 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.48
1-(2-HYDROXYPHENYL)-3-PHENYLPROPANE-1,3-DIONE MSI2B Regular 17.126 121.0294 [M-H-C8H6O]- 20 0.47 254789 0.94 1-(2-hydroxyphenyl)-3-phenylpropane-1,3-dione CHEBI:113559 ChEBI C15H12O3 OABFIJGAEVKMJP-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2O 292 0.669 491 973 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Retro-dihydrochalcones 5.41
(2E,4E,7R)-11-[(2R,3R)-3-(HYDROXYMETHYL)-4-OXOOXETAN-2-YL]-3,5,7-TRIMETHYLUNDECA-2,4-DIENOIC ACID MSI2B Regular 4.408 323.186 [M-H]- 20 1.445 703905 0.96 Antibiotic 1233A (2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid 6440895 PubChem C18H28O5 ODCZJZWSXPVLAW-KXCGKLMDSA-N C[C@H](CCCC[C@@H]1[C@H](C(=O)O1)CO)C/C(=C/C(=C/C(=O)O)/C)/C 348 0.656 803 898 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 6.06
(2R,3R,3AR,6S,6AR)-2,3,6-TRIHYDROXY-3,3A,6,6A-TETRAHYDRO-2H-FURO[3,2-B]FURAN-5-ONE MSI2B Regular 5.061 175.0246 [M-H]- 20 2.313 2586662 0.888 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 753 0.753 830 929 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Furofurans Isosorbides Isosorbides 0.85
2-(3-METHYLBENZYL)SUCCINIC ACID MSI2B Regular 4.877 221.0812 [M-H]- 20 0.674 536294 0.92 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 488 0.695 907 945 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids 3.38
MGDG O-18:2_16:0 MSI2B Regular 14.57 799.5946 [M+CH3COO]- 20 1.449 16315306 1 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 459 0.693 797 918 MDLB-NEG NA NA NA NA NA 11.32
4-BENZOYLOXYBENZOIC ACID MSI2B Regular 0.509 121.0289 [M-H-C7H4O2]- 20 0.114 955822 0.956 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 399 0.899 707 999 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Depsides and depsidones Depsides and depsidones 4.52
SINAPIC ACID MSI2B Regular 1.756 223.0605 [M-H]- 20 2.209 2818909 0.924 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 802 0.812 876 977 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 2.86
4-[5-(6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTOXY]-4-KETO-BUTYRIC ACID MSI2B Regular 5.517 453.2848 [M+FA-H]- 20 0.15 14482694 1 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 356 0.711 918 924 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.84
9-[(9Z)-OCTADEC-9-ENOYLOXY]OCTADECANOIC ACID MSI2B Regular 10.475 563.5049 [M-H]- 20 0 55503220 1 FAHFA(18:1(9Z)/9-O-18:0) 9-[(9Z)-octadec-9-enoyloxy]octadecanoic acid HMDB0112109 HMDB C36H68O4 PGKKGBQMNNEIHV-PFONDFGASA-N [H]C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(O)=O 524 0.732 932 932 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 12.48
2-HYDROXY-4-METHOXY-6-METHYL-BENZOIC ACID (7-HYDROXY-8-KETO-7-METHYL-3-PROPYL-5,6-DIHYDRO-1H-ISOCHROMEN-6-YL) ESTER MSI2B Regular 2.146 181.0498 [M-H-C13H16O3]- 20 0.987 608026 0.492 (7-Hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl) 2-hydroxy-4-methoxy-6-methylbenzoate 2-hydroxy-4-methoxy-6-methyl-benzoic acid (7-hydroxy-8-keto-7-methyl-3-propyl-5,6-dihydro-1H-isochromen-6-yl) ester 45782800 PubChem C22H26O7 PHCSXGHZIAKXHR-UHFFFAOYSA-N CCCC1=CC2=C(CO1)C(=O)C(C(C2)OC(=O)C3=C(C=C(C=C3C)OC)O)(C)O 279 0.742 425 789 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaphilones Azaphilones 6.39
HEXCER 19:0;2O/15:1;O MSI2B Regular 13.669 774.5747 [M+CH3COO]- 20 1.079 3682592 1 HexCer 19:0;2O/15:1;O MDLB:0279664 MS-DIAL LipidBlast C40H77NO9 PRIKYVRWOFTYQD-OWBHPGMINA-N CCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCC=C/CCCCC 381 0.681 863 934 MDLB-NEG NA NA NA NA NA 10.6
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACID MSI2B Regular 2.743 266.1396 [M-H]- 20 1.173 789018 0.972 atenolol acid {4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetic acid CHEBI:83478 ChEBI C14H21NO4 PUQIRTNPJRFRCZ-UHFFFAOYSA-N CC(C)NCC(O)COc1ccc(CC(O)=O)cc1 971 0.798 986 996 NIST17 MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 3.88
CER 17:0;2O/17:0;(3OH) MSI2B Regular 13.73 614.537 [M+CH3COO]- 20 0.814 33929206 0.987 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 348 0.663 820 849 MDLB-NEG Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 12.27
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2B Regular 11.032 478.2939 [M-H]- 40 0.453 2309054 0.986 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 791 0.743 983 984 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 8.31
4-(6-KETO-2-METHYL-PYRAN-3-YL)BUTYRIC ACID MSI2B Regular 5.023 135.0448 [M-H-C2H4O2]- 20 0.353 5096066 0.951 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 0.711 957 957 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Pyranones and derivatives 3.05
FAHFA 20:4/18:1 MSI2B Regular 9.904 583.4734 [M-H]- 20 0.519 2815307 1 FAHFA 20:4/18:1 MDLB:0212606 MS-DIAL LipidBlast C38H64O4 QFZKIUXASBELAQ-YLEQSGHYNA-N CCCCCCCCC=C/C(CCCCCCC(O)=O)OC(=O)CCCCCCC=C/CC=C/CC=C/CC=C/CC 330 0.691 910 928 MDLB-NEG Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 12.45
FAHFA 20:3/20:2 MSI2B Regular 10.357 611.505 [M-H]- 20 0 3776482 1 FAHFA 20:3/20:2 MDLB:0212558 MS-DIAL LipidBlast C40H68O4 QHYJAAWFVSLRSK-PEJKQREVNA-N CCCCCC=C/CC=C/C(CCCCCCCCC(O)=O)OC(=O)CCCCCCCCCC=C/CC=C/CC=C/CC 524 0.732 932 932 LipidBlast-Neg 12.4
6-OXO-OCTADECANOIC ACID MSI2B Regular 8.45 595.494 [2M-H]- 20 0 55108388 1 Lactarinic acid 6-oxo-octadecanoic acid LMFA02000243 LipidMaps C18H34O3 QZLYZQUYIQGGOQ-UHFFFAOYSA-N C(CCCC(O)=O)C(CCCCCCCCCCCC)=O 605 0.685 995 995 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.18
12(13)EP-9-KODE MSI2B Regular 6.573 309.2057 [M-H]- 20 1.857 2315818 1 12(13)Ep-9-KODE (10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid 12(13)Ep-9-KODE HMDB0013623 HMDB C18H30O4 RCMABBHQYMBYKV-BUHFOSPRSA-N CCCCCC1OC1C=CC(=O)CCCCCCCC(O)=O 885 0.857 950 963 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.37
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL MSI2B Regular 0.631 197.0672 [M-H-CO]- 20 2.351 3653854 0.949 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 877 0.822 913 992 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydroxypyrimidines 1.86
BENZOIC ACID [2-OXO-2-(2,4,6-TRIHYDROXYPHENYL)ETHYL] ESTER MSI2B Regular 0.506 165.0192 [M-H-C7H6O2]- 20 0.931 812141 0.932 Ethanone, 2-(benzoyloxy)-1-(2,4,6-trihydroxyphenyl)- benzoic acid [2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl] ester 5146300 PubChem C15H12O6 RJDUTONJXJJEBT-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)OCC(=O)C2=C(C=C(C=C2O)O)O 401 0.792 767 806 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 4.04
6-O-FERULOYLCATALPOL MSI2B Regular 1.383 193.0499 [M-H-C15H20O9]- 20 1.237 13506882 0.986 6-O-feruloylcatalpol CHEBI:69800 ChEBI C25H30O13 RMSKZOXJAHOIER-GGKKSNITSA-N [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)C=Cc3ccc(O)c(OC)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H] 890 0.976 971 980 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.39
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2B Regular 9.704 424.2471 [M-H]- 40 0.512 619076 1 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 743 0.713 962 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 6.63
9S-HPOTRE MSI2B Regular 5.873 309.206 [M-H]- 20 2.499 2605678 0.956 9S-HpOTrE 9S-hydroperoxy-10E,12Z,15Z-octadecatrienoic acid 9S-HpOTrE LMFA02000018 LipidMaps C18H30O4 RWKJTIHNYSIIHW-MEBVTJQTSA-N C(O)(=O)CCCCCCC[C@@H](/C=C/C=CC/C=CCC)OO 609 0.788 781 820 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.04
FEXOFENADINE MSI2B Regular 6.492 500.2809 [M-H]- 40 3.299 26120354 0.975 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 888 0.885 919 928 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 9.53
3-[(1E,3E)-HEPTA-1,3-DIENYL]GLUTARIC ACID MSI2B Regular 2.07 225.1123 [M-H]- 20 0.747 1976267 0.98 3-[(1E,3E)-Hepta-1,3-dienyl]pentanedioic acid 3-[(1E,3E)-hepta-1,3-dienyl]glutaric acid 125416500 PubChem C12H18O4 SCFJYQRJWMNDSZ-YTXTXJHMSA-N CCC/C=C/C=C/C(CC(=O)O)CC(=O)O 549 0.653 923 999 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.56
1-(CARBOXYMETHYL)CYCLOHEXANECARBOXYLIC ACID MSI2B Regular 0.645 185.0812 [M-H]- 20 1.579 319170 0.771 1-Carboxycyclohexaneacetic Acid 1-(carboxymethyl)cyclohexanecarboxylic acid 260003 PubChem C9H14O4 SDAXMMUAZRUWNL-UHFFFAOYSA-N C1CCC(CC1)(CC(=O)O)C(=O)O 465 0.668 821 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 2.47
2,3-DIKETOINDOLINE-5-CARBOXYLIC ACID MSI2B Regular 3.145 146.0241 [M-H-CO2]- 20 1.079 446402 0.872 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 578 0.771 960 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids 1.24
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 10.559 578.347 [M+CH3COO]- 20 0.887 3983211 0.972 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 644 0.743 780 825 MDLB-NEG Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 9.19
(2S,3R)-4-METHYLENE-5-OXO-2-PROPYL-3-OXOLANECARBOXYLIC ACID MSI2B Regular 1.697 183.0655 [M-H]- 20 2.326 261261 0.92 (2S,3R)-4-methylene-5-oxo-2-propyl-3-oxolanecarboxylic acid CHEBI:125615 ChEBI C9H12O4 SRQUTZJZABSZRQ-NKWVEPMBSA-N CCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O 334 0.716 700 958 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 2.75
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 11.393 568.3623 [M+CH3COO]- 20 0.945 880096 0.981 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 613 0.696 758 806 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 9.54
8-[(9Z)-HEXADEC-9-ENOYLOXY]HEXADECANOIC ACID MSI2B Regular 9.399 507.442 [M-H]- 20 0 13055776 0.984 FAHFA(16:1(9Z)/8-O-16:0) 8-[(9Z)-hexadec-9-enoyloxy]hexadecanoic acid HMDB0112156 HMDB C32H60O4 SSVXURABJQSKCH-SEYXRHQNSA-N [H]C(CCCCCC)=C(/[H])CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(O)=O 524 0.732 932 932 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 12.5
FAHFA 15:0/16:0 MSI2B Regular 9.444 495.4426 [M-H]- 20 0.636 2360710 1 FAHFA 15:0/16:0 MDLB:0211312 MS-DIAL LipidBlast C31H60O4 SUUXPVGOTNWWIR-UHFFFAOYNA-N CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(O)=O 333 0.716 692 693 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 12.63
(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 MSI2B Regular 6.335 343.1548 [M-H]- 80 3.549 2343815 0.994 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 921 0.909 946 971 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 7.43
1-(2-METHOXY-6-OXIDANYL-PHENYL)ETHANONE MSI2B Regular 1.46 165.0551 [M-H]- 20 1.931 724736 0.82 1-(2-Hydroxy-6-methoxyphenyl)ethanone 1-(2-methoxy-6-oxidanyl-phenyl)ethanone 69709 PubChem C9H10O3 UENLHUMCIOWYQN-UHFFFAOYSA-N CC(=O)C1=C(C=CC=C1OC)O 654 0.746 795 857 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 2.99
(3R,4R,5R)-4,5-DIGALLOYLOXY-3-HYDROXY-CYCLOHEXENE-1-CARBOXYLIC ACID MSI2B Regular 1.388 151.0033 [M-H-C14H12O8-H2O]- 20 1.322 3931229 0.53 (3R,4R,5R)-3-Hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid (3R,4R,5R)-4,5-digalloyloxy-3-hydroxy-cyclohexene-1-carboxylic acid 460900 PubChem C21H18O13 UFDJVOQZZQZYJG-IIDMSEBBSA-N C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O 628 0.722 870 930 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 2.56
FAHFA 20:0/20:0 MSI2B Regular 11.489 621.5829 [M-H]- 20 0.92 1420058 0.958 FAHFA 20:0/20:0 MDLB:0212388 MS-DIAL LipidBlast C40H78O4 UKIKGHVTXAFAIQ-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(O)=O 378 0.654 829 850 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 12.67
2-[(4-METHYLBENZYL)THIO]ACETIC ACID MSI2B Regular 1.58 195.0485 [M-H]- 20 1.185 4790431 0.846 [(4-Methylbenzyl)thio]acetic acid 2-[(4-methylbenzyl)thio]acetic acid 776738 PubChem C10H12O2S UOIMPBCYXTWNOF-UHFFFAOYSA-N CC1=CC=C(C=C1)CSCC(=O)O 467 0.656 820 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Toluenes 3.95
(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 4.023 415.1593 [M-H]- 20 2.432 1854024 0.914 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 969 0.927 976 987 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 3.02
4-[2-[(2-ETHYL-2,3-DIHYDROXY-BUTANOYL)OXYMETHYL]ANILINO]-4-KETO-BUTYRIC ACID MSI2B Regular 0.608 147.0656 [M-H-C11H11NO3]- 20 1.372 6141198 0.955 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 875 0.858 970 980 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls Benzyloxycarbonyls 3.71
FAHFA 4:0/16:0 MSI2B Regular 9.641 341.2683 [M-H]- 20 1.443 1595617 0.895 FAHFA 4:0/16:0 MDLB:0213961 MS-DIAL LipidBlast C20H38O4 VGFZKEMHAAFWBM-UHFFFAOYNA-N CCCCCCCCC(CCCCCCC(O)=O)OC(=O)CCC 710 0.871 882 908 LipidBlast-Neg 10.79
CER 18:1;2O/20:4 MSI2B Regular 13.888 644.5264 [M+CH3COO]- 20 0.636 14439669 0.948 Cer 18:1;2O/20:4 MDLB:0081086 MS-DIAL LipidBlast C38H67NO3 VSYWEZHQFWHKJK-QQFZUXBQNA-N CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCC=C/CC=C/CC=C/CC=C/CC 313 0.656 661 680 MDLB-NEG Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides 12.39
7-METHOXY-2-OXO-1H-QUINOLINE-3-CARBOXALDEHYDE MSI2B Regular 4.82 202.0501 [M-H]- 20 1.18 1926358 0.924 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde 7-methoxy-2-oxo-1H-quinoline-3-carboxaldehyde 600262 PubChem C11H9NO3 VUKFTGRTRKQOKY-UHFFFAOYSA-N COC1=CC2=C(C=C1)C=C(C(=O)N2)C=O 320 0.726 591 837 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 3.32
LPC(14:0) MSI2B Regular 9.796 526.3155 [M+CH3COO]- 20 0.509 1454300 0.981 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 682 0.876 803 807 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 8.44
FAHFA 22:6/20:3 MSI2B Regular 9.916 631.4735 [M-H]- 20 1.219 21868457 1 FAHFA 22:6/20:3 MDLB:0213231 MS-DIAL LipidBlast C42H64O4 VYVYFUIPWVYNIM-RZRAISKCNA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC(=O)OC(CCCCCCCCC(O)=O)C=C/CC=C/CC=C/CC 283 0.656 738 821 MDLB-NEG 12.41
4-HYDROXY-2-METHOXY-BENZALDEHYDE MSI2B Regular 0.871 151.0394 [M-H]- 20 1.414 369511 0.818 4-Hydroxy-2-methoxybenzaldehyde 4-hydroxy-2-methoxy-benzaldehyde 519541 PubChem C8H8O3 WBIZZNFQJPOKDK-UHFFFAOYSA-N COC1=C(C=CC(=C1)O)C=O 448 0.656 869 961 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 2.52
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID MSI2B Regular 1.688 257.1384 [M-H-C6H8O4]- 20 1.95 3340128 0.907 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 820 0.657 854 888 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 3.62
4-ETHYL-5-HYDROXY-3,5-DIMETHYL-FURAN-2-ONE MSI2B Regular 1.262 155.0709 [M-H]- 20 1.822 424493 0.5 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 558 0.681 784 959 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 2.87
(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 MSI2B Regular 1.777 281.1392 [M-H]- 40 3.045 373181 0.637 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 710 0.757 817 932 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 3.7
5-HYDROXY-2-(2-HYDROXY-6-METHOXY-4-METHYL-BENZOYL)-3-METHOXY-BENZOIC ACID METHYL ESTER MSI2B Regular 2.101 181.0502 [M-H-C9H8O3]- 20 0.962 2544560 0.941 Monomethylsulochrin 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methyl-benzoyl)-3-methoxy-benzoic acid methyl ester 23872041 PubChem C18H18O7 XJOBKBUGVMLSEJ-UHFFFAOYSA-N CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O 433 0.777 627 645 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 5.65
4-HYDROXY-2-METHOXY-6-METHYL-BENZOIC ACID [4,5-DIHYDROXY-2-METHYLOL-6-(2,3,4,5,6-PENTAHYDROXYCYCLOHEXOXY)TETRAHYDROPYRAN-3-YL] ESTER MSI2B Regular 1.429 181.05 [M-H-C12H20O10]- 20 0.922 416268 0.869 [4,5-Dihydroxy-2-(hydroxymethyl)-6-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate 4-hydroxy-2-methoxy-6-methyl-benzoic acid [4,5-dihydroxy-2-methylol-6-(2,3,4,5,6-pentahydroxycyclohexoxy)tetrahydropyran-3-yl] ester 45359379 PubChem C21H30O14 XJOKJGJIQOUXDC-UHFFFAOYSA-N CC1=CC(=CC(=C1C(=O)OC2C(OC(C(C2O)O)OC3C(C(C(C(C3O)O)O)O)O)CO)OC)O 347 0.78 939 989 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 2.53
P-HYDROXYPHENYLACETIC ACID MSI2B Regular 0.803 151.0398 [M-H]- 20 0.874 13798167 0.954 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 667 0.942 965 970 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 2.01
[2-HYDROXY-3-[(E)-OCTADEC-9-ENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 11.134 580.3622 [M+CH3COO]- 20 0.547 20096700 0.982 [2-Hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate [2-hydroxy-3-[(E)-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 6030826 PubChem C26H52NO7P YAMUFBLWGFFICM-OUKQBFOZSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O 693 0.876 816 821 LipidBlast-Neg Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Lysophosphatidylcholines 9.59
(1R,3R,4S,5R)-1,3-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-4,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID MSI2B Regular 1.158 179.0345 [M-H-C16H16O8]- 20 0.539 1102686 0.945 1,5-Dicaffeoylquinic acid (1R,3R,4S,5R)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid HMDB0030093 HMDB C25H24O12 YDDUMTOHNYZQPO-RVXRWRFUSA-N O[C@@H]1C[C@](C[C@@H](OC(=O)C=CC2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O 744 0.991 999 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 3.16
3-HYDROXYBENZOIC ACID METHYL ESTER MSI2B Regular 15.323 151.0394 [M-H]- 20 1.58 158858 0.8 Methyl 3-hydroxybenzoate 3-hydroxybenzoic acid methyl ester 88068 PubChem C8H8O3 YKUCHDXIBAQWSF-UHFFFAOYSA-N COC(=O)C1=CC(=CC=C1)O 369 0.693 580 689 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives m-Hydroxybenzoic acid esters 2.69
5-O-METHYLGENISTEIN MSI2B Regular 3.779 283.0611 [M-H]- 40 3.361 223397 0.646 5-O-Methylgenistein LMPK12050338 LipidMaps C16H12O5 YSINCDVRUMTOPK-UHFFFAOYSA-N C=1(C=C(C2=C(C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O 614 0.671 763 886 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 5.43
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID MSI2B Regular 10.781 452.2782 [M-H]- 40 0.444 9661402 0.973 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 683 0.714 963 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 8.01
4,4,4-TRIFLUORO-3-HYDROXY-3-PHENYL-BUTYRIC ACID MSI2B Regular 0.895 163.0396 [M-H-CHF3]- 20 0.406 1248829 0.983 4,4,4-Trifluoro-3-hydroxy-3-phenylbutanoic acid 4,4,4-trifluoro-3-hydroxy-3-phenyl-butyric acid 3879446 PubChem C10H9F3O3 YWGWRGLPYNFJRQ-UHFFFAOYSA-N C1=CC=C(C=C1)C(CC(=O)O)(C(F)(F)F)O 610 0.957 999 999 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids 3.07
5-HYDROXY-1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE MSI2B Regular 5.086 313.1432 [M-H]- 20 0.944 4602574 0.952 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 951 0.927 989 995 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 6.18
4-METHOXYBENZOIC ACID MSI2B Regular 1.081 151.0396 [M-H]- 20 1.063 3147249 0.888 p-Anisic acid 4-methoxybenzoic acid HMDB0001101 HMDB C8H8O3 ZEYHEAKUIGZSGI-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)=O 265 0.78 898 985 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives P-methoxybenzoic acids and derivatives 2.22
(Z)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(ACETOXYMETHYL)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]METHYL ESTER MSI2B Regular 2.059 193.0504 [M-H-C14H22O11]- 20 1.762 356360 0.936 [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (Z)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(acetoxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]methyl ester 125416603 PubChem C24H32O15 ZIUKDKVKRXUKAP-GOJYQDROSA-N CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=CC3=CC(=C(C=C3)O)OC)O)O)CO)O)O)O 585 0.708 872 947 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.52
PANTETHEINE MSI2B Regular 1.017 146.082 [M-H-C5H9NOS]- 20 1.689 1180662 0.742 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 566 0.798 824 954 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.04
4-(3,4-DIHYDROXYPHENYL)-6,7-DIHYDROXY-2-NAPHTHOIC ACID MSI2B Regular 15.603 311.0559 [M-H]- 40 3.228 12649126 0.851 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 575 0.664 698 732 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthalenecarboxylic acids and derivatives Naphthalenecarboxylic acids 4.2
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-CARBOXYPYRROLIDINO]-3-KETO-2-METHYL-PROPYL]DISULFANYL]-2-METHYL-PROPANOYL]PROLINE MSI2B Regular 2.277 182.0816 [M-H-C9H15NO3S2]- 20 0.728 2751907 0.967 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 319 0.847 855 866 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 3.98
METABOLITES_END
#END