#METABOLOMICS WORKBENCH sbhattacharya_20230405_113548 DATATRACK_ID:3844 STUDY_ID:ST002551 ANALYSIS_ID:AN004201 PROJECT_ID:PR001643
VERSION 1
CREATED_ON April 9, 2023, 10:35 pm
#PROJECT
PR:PROJECT_TITLE Metabolomics dataset of CNTF induced axon regeneration in mice post optic nerve
PR:PROJECT_TITLE crush
PR:PROJECT_SUMMARY Untargeted metabolomics of AAV_CNTF mice at 7 days and 14 days post-crush, and
PR:PROJECT_SUMMARY AAV_Green Lantern mice at 7 days and 14 days post-crush. Both genders included.
PR:PROJECT_SUMMARY Metabolites were extracted in serial extraction method: 1) 1:1 Methanol/H2O; 2)
PR:PROJECT_SUMMARY 8:1:1 Acetonitrile/Methanol/Acetone. Metabolites were separated using
PR:PROJECT_SUMMARY hydrophilic interaction liquid chromatography (HILIC) and run on a Q Exactive
PR:PROJECT_SUMMARY mass spectrometer in both positive and negative modes.
PR:INSTITUTE University of Miami
PR:DEPARTMENT McKnight - Ophthalmology
PR:LABORATORY Bhattacharya Lab
PR:LAST_NAME Bhattacharya
PR:FIRST_NAME Sanjoy
PR:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
PR:EMAIL sbhattacharya@med.miami.edu
PR:PHONE 3054824103
#STUDY
ST:STUDY_TITLE Metabolomics dataset of CNTF induced axon regeneration in mice post optic nerve
ST:STUDY_TITLE crush
ST:STUDY_SUMMARY Axons are processes or extensions of a neuron that help connect one neuron with
ST:STUDY_SUMMARY the next. In the eye all retinal ganglion cells (RGCs) reside within the retina
ST:STUDY_SUMMARY but their axons travel a very long distance traversing through the optic nerve
ST:STUDY_SUMMARY they connect with other neurons in the lateral geniculate nucleus in the brain.
ST:STUDY_SUMMARY Loss of axons results in blindness in glaucoma and traumatic optic neuropathies.
ST:STUDY_SUMMARY Optic nerve crush (ONC) is mouse is an assay system that enable pharmacological
ST:STUDY_SUMMARY induction of axon regeneration from existing RGCs. Lipids form the outer
ST:STUDY_SUMMARY boundary of axons, their synthesis or alterations are associated with metabolite
ST:STUDY_SUMMARY changes. Our motivation was to understand what metabolite changes occurred when
ST:STUDY_SUMMARY ONC axons regenerated due to ciliary neurotrophic factor (CNTF) treatment. We
ST:STUDY_SUMMARY found metabolite profile changes associated with regeneration after crush
ST:STUDY_SUMMARY induced by CNTF. This metabolite dataset was collected from C57Bl/6 mice
ST:STUDY_SUMMARY expressing either AAV2-CNTF to promote regeneration or AAV2-Green Lantern as a
ST:STUDY_SUMMARY control. Animals were subjected to optic nerve crush injury and allowed to
ST:STUDY_SUMMARY recover for either 7 days or 14 days. At the respective time points, animals
ST:STUDY_SUMMARY were euthanized and optic nerves were collected. Nerves underwent two rounds of
ST:STUDY_SUMMARY extraction using a Precellys 24 Touch Homogenizer and a two solvent system of
ST:STUDY_SUMMARY 1:1 Methanol/Water and 8:1:1 Acetonitrile/Methanol/Acetone. Metabolites were
ST:STUDY_SUMMARY analyzed by untargeted liquid chromatography-mass spectrometry (LC MS-MS) using
ST:STUDY_SUMMARY a Vanquish Horizon Binary HPLC coupled to a Q Exactive Orbitrap mass
ST:STUDY_SUMMARY spectrometer. Metabolites were identified using Compound Discoverer 3.3 and
ST:STUDY_SUMMARY quantified using isotopic internal metabolite standards.
ST:INSTITUTE University of Miami
ST:DEPARTMENT McKnight - Ophthalmology
ST:LABORATORY Bhattacharya Lab
ST:LAST_NAME Bhattacharya
ST:FIRST_NAME Sanjoy
ST:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
ST:EMAIL sbhattacharya@med.miami.edu
ST:NUM_GROUPS 4
ST:TOTAL_SUBJECTS 23
ST:PHONE 3054824103
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
SU:GENDER Male and female
#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 Blank System_Suitability_Blank_POS Treatment:N/A RAW_FILE_NAME=System_Suitability_Blank_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC QC1_POS Treatment:N/A RAW_FILE_NAME=QC1_POS.mzXML
SUBJECT_SAMPLE_FACTORS Blank Extraction_Blank_1_POS Treatment:N/A RAW_FILE_NAME=Extraction_Blank_1_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC1_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC1_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC2_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC2_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_1_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_1_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_2_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_2_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_1_GREENL_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180968_1_GREENL_CTL_OD_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_2_GREENL_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180968_2_GREENL_CTL_OD_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_3_GREENL_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180968_3_GREENL_CTL_OD_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_1_GREENL_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180968_1_GREENL_ONC_OS_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_2_GREENL_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180968_2_GREENL_ONC_OS_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_3_GREENL_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180968_3_GREENL_ONC_OS_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_1_CNTF_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180969_1_CNTF_CTL_OD_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_3_CNTF_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180969_3_CNTF_CTL_OD_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_2_CNTF_CTL_OD_7dpi_POS Treatment:Control RAW_FILE_NAME=180969_2_CNTF_CTL_OD_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_1_CNTF_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180969_1_CNTF_ONC_OS_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC3_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC3_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_2_CNTF_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180969_2_CNTF_ONC_OS_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_3_CNTF_ONC_OS_7dpi_POS Treatment:Crush RAW_FILE_NAME=180969_3_CNTF_ONC_OS_7dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159200_1_GREENL_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=159200_1_GREENL_CTL_OD_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 175516_2_GREENL_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=175516_2_GREENL_CTL_OD_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159200_3_GREENL_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=159200_3_GREENL_CTL_OD_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 175516_1_GREENL_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=175516_1_GREENL_ONC_OS_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159200_2_GREENL_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=159200_2_GREENL_ONC_OS_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159200_3_GREENL_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=159200_3_GREENL_ONC_OS_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159201_1_CNTF_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=159201_1_CNTF_CTL_OD_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 158618_2_CNTF_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=158618_2_CNTF_CTL_OD_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_4_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_4_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159201_3_CNTF_CTL_OD_14dpi_POS Treatment:Control RAW_FILE_NAME=159201_3_CNTF_CTL_OD_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 158618_1_CNTF_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=158618_1_CNTF_ONC_OS_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159201_2_CNTF_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=159201_2_CNTF_ONC_OS_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159201_3_CNTF_ONC_OS_14dpi_POS Treatment:Crush RAW_FILE_NAME=159201_3_CNTF_ONC_OS_14dpi_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_5_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_5_POS.mzXML
SUBJECT_SAMPLE_FACTORS Blank Extraction_Blank_2_POS Treatment:N/A RAW_FILE_NAME=Extraction_Blank_2_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_3_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_3_POS.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_4_POS Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_4_POS.mzXML
SUBJECT_SAMPLE_FACTORS Blank System_Suitability_Blank_2_POS Treatment:N/A RAW_FILE_NAME=System_Suitability_Blank_2_POS.mzXML
SUBJECT_SAMPLE_FACTORS Blank System_Suitability_Blank_NEG Treatment:N/A RAW_FILE_NAME=System_Suitability_Blank_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC QC1_NEG Treatment:N/A RAW_FILE_NAME=QC1_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Blank Extraction_Blank_1_NEG Treatment:N/A RAW_FILE_NAME=Extraction_Blank_1_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC1_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC1_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC2_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC2_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_1_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180968_1_GREENL_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_2_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180968_2_GREENL_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_3_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180968_3_GREENL_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_1_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180968_1_GREENL_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_2_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180968_2_GREENL_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180968_3_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180968_3_GREENL_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_1_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180969_1_CNTF_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_3_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180969_3_CNTF_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_2_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=180969_2_CNTF_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_1_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180969_1_CNTF_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC3_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC3_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_2_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180969_2_CNTF_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 180969_3_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=180969_3_CNTF_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159200_1_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=159200_1_GREENL_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 175516_2_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=175516_2_GREENL_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159200_3_GREENL_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=159200_3_GREENL_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 175516_1_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=175516_1_GREENL_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159200_2_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=159200_2_GREENL_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159200_3_GREENL_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=159200_3_GREENL_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159201_1_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=159201_1_CNTF_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 158618_2_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=158618_2_CNTF_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_4_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_4_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159201_3_CNTF_CTL_OD_7dpi_NEG Treatment:Control RAW_FILE_NAME=159201_3_CNTF_CTL_OD_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 158618_1_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=158618_1_CNTF_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159201_2_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=159201_2_CNTF_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Sample 159201_3_CNTF_ONC_OS_7dpi_NEG Treatment:Crush RAW_FILE_NAME=159201_3_CNTF_ONC_OS_7dpi_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_5_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_5_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Blank Extraction_Blank_2_NEG Treatment:N/A RAW_FILE_NAME=Extraction_Blank_2_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_1_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_1_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_2_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_2_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_3_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_3_NEG.mzXML
SUBJECT_SAMPLE_FACTORS QC Pooled_QC_MS2_4_NEG Treatment:N/A RAW_FILE_NAME=Pooled_QC_MS2_4_NEG.mzXML
SUBJECT_SAMPLE_FACTORS Blank System_Suitability_Blank_2_NEG Treatment:N/A RAW_FILE_NAME=System_Suitability_Blank_2_NEG.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY For tissue collection, animals were euthanized using CO2 and the optic nerve was
CO:COLLECTION_SUMMARY removed by dissection from the optic nerve head to the optic chiasm.
CO:SAMPLE_TYPE Eye tissue
#TREATMENT
TR:TREATMENT_SUMMARY The C57BL/6 mice were injected with AAV2-CNTF at titer of 1x10e13 vg/ml (viral
TR:TREATMENT_SUMMARY genomes per mL) with 1 uL of AAV-CNTF injected in each eye. Mice labeled as
TR:TREATMENT_SUMMARY AAV2-Green-Lantern were injected as a control. Prior to surgery, mice received a
TR:TREATMENT_SUMMARY cocktail of ketamine and xylazine for anesthesia. The optic nerve crush was
TR:TREATMENT_SUMMARY performed by exposing the optic nerve by blunt dissection. The nerve was crushed
TR:TREATMENT_SUMMARY using forceps for 10 seconds 1 mm behind the globe. At 7 and 14 days post crush
TR:TREATMENT_SUMMARY mice were euthanized and optic nerves were collected.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Metabolite extraction was carried out while keeping the optic nerve tissues on
SP:SAMPLEPREP_SUMMARY dry ice to prevent degradation. Tissues were transferred to 0.5mL Soft Tissue
SP:SAMPLEPREP_SUMMARY Lysing Kit Precellys tubes containing beads. Add 84 µL of chilled 1:1 MeOH/H2O
SP:SAMPLEPREP_SUMMARY to Precellys tube. Pre-extraction internal standards were added to the tubes.
SP:SAMPLEPREP_SUMMARY Add pre-extraction internal standards: 5µl of 1mg/ml Caffeine 13C6, 5µl of
SP:SAMPLEPREP_SUMMARY 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic Acid 13C5, and 1µl of 5mg/mL
SP:SAMPLEPREP_SUMMARY Isoleucine 13C6 to each sample. Tissues were homogenized using Precellys 24
SP:SAMPLEPREP_SUMMARY Touch. Cycle parameters: 2 cycles: 30 seconds homogenization at 4500 rpm, 10
SP:SAMPLEPREP_SUMMARY seconds rest. Transfer homogenate to microcentrifuge tube and centrifuge at
SP:SAMPLEPREP_SUMMARY 18000xrcf for 20 min at 4°C. Collect supernatant and transfer pellet to
SP:SAMPLEPREP_SUMMARY Precellys Lysing Kit tube. Add 84uL of 8:1:1 Acetonitrile/Methanol/Acetone to
SP:SAMPLEPREP_SUMMARY pellet and add the rest of the pre-extraction internal standards: 5µl of 1mg/ml
SP:SAMPLEPREP_SUMMARY Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic Acid 13C5,
SP:SAMPLEPREP_SUMMARY 1µl of 5mg/mL Isoleucine 13C6. Final pre-extraction internal standards
SP:SAMPLEPREP_SUMMARY concentrations are 50μg/mL. Homogenization cycles were repeating using
SP:SAMPLEPREP_SUMMARY Precellys 24 Touch. Centrifuge as before and add second supernatant to first
SP:SAMPLEPREP_SUMMARY round of collected supernatant. Centrifuge at 1800xrcf for 20 min once more to
SP:SAMPLEPREP_SUMMARY remove any remaining tissue debris. Collect supernatant and dry supernatant in
SP:SAMPLEPREP_SUMMARY Speedvac. Two extraction blanks were prepared in the same manner as the
SP:SAMPLEPREP_SUMMARY biological samples. Dried samples were reconstituted immediately in 0.1% formic
SP:SAMPLEPREP_SUMMARY acid in 44.75µL of HPLC-MS grade water. Post-extraction internal standards were
SP:SAMPLEPREP_SUMMARY added: 25 µl of 5mg/ml Phenylalanine 13C6, 2.5 µl of .5mg/ml Uracil 13C 15N2,
SP:SAMPLEPREP_SUMMARY 1.25 µl of 1mg/ml Arginine 13C6, 1.25 µl of 1mg/ml Serine 13C3 to each sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Mobile Phases: NEG A: 10mM Ammonium Acetate in 95% ACN w/ .1% acetic acid NEG B:
CH:CHROMATOGRAPHY_SUMMARY 10mM Ammonium Acetate in 50% ACN w/ .1% acetic acid POS A: 10mM Ammonium Formate
CH:CHROMATOGRAPHY_SUMMARY in 95% ACN w/ .1% formic acid POS B: 10mM Ammonium Formate in 50% ACN w/ .1%
CH:CHROMATOGRAPHY_SUMMARY formic acid
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Thermo Accucore Amide HILIC (150 x 2.1mm, 2.6um)
CH:SOLVENT_A 95% acetonitrile/5% water; 10mM Ammonium Formate; 0.1% formic acid
CH:SOLVENT_B 50% acetonitrile/50% water; 10mM Ammonium Formate; 0.1% formic acid
CH:FLOW_GRADIENT PumpModule.Pump.Pump_Pressure.AcqOn 0.000 [min] Run
CH:FLOW_GRADIENT PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 1.0 [%]
CH:FLOW_GRADIENT PumpModule.Pump.Curve: 5 1.000 [min] PumpModule.Pump.Flow.Nominal: 0.500
CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 1.0 [%] PumpModule.Pump.Curve: 5 9.000 [min]
CH:FLOW_GRADIENT PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 95.0 [%]
CH:FLOW_GRADIENT PumpModule.Pump.Curve: 5 10.000 [min] PumpModule.Pump.Flow.Nominal: 0.500
CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 95.0 [%] PumpModule.Pump.Curve: 5 10.500
CH:FLOW_GRADIENT [min] PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 1.0
CH:FLOW_GRADIENT [%] PumpModule.Pump.Curve: 5 15.000 [min] PumpModule.Pump.Flow.Nominal: 0.500
CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 1.0 [%] PumpModule.Pump.Curve: 5 15.000 [min]
CH:FLOW_GRADIENT Stop Run
CH:FLOW_RATE 0.5 ml/min
CH:COLUMN_TEMPERATURE 35
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS The samples were run using a Q ExactiveTM mass spectrometer coupled to a heated
MS:MS_COMMENTS electrospray ionization (HESI) source. The spray voltage was set to 3.50 kV,
MS:MS_COMMENTS capillary temperature to 350°C, sheath gas to 55, aux gas to 14, sweep gas to
MS:MS_COMMENTS 4, and S-Lens RF Level to 30.0. The mass range was set to 67 – 1000 m/z,
MS:MS_COMMENTS resolution 140,000 for full scan and 35,000 for ddMS2. AGC target was set to 1e6
MS:MS_COMMENTS for full scan and 2e5 for ddMS2. The max injection time (IT) was 100 seconds for
MS:MS_COMMENTS full scan mode and 50 seconds for ddMS2. The number of microscans was 2, and
MS:MS_COMMENTS normalized collision energy (NCE) was set to 20, 35, and 50. Samples were run in
MS:MS_COMMENTS both positive and negative ion mode separately. The parameters for negative mode
MS:MS_COMMENTS were the same except the spray voltage, which was set to 2.50 kV and capillary
MS:MS_COMMENTS temperature to 380°C. Metabolites were identified from their Thermo.RAW scans
MS:MS_COMMENTS using Compound DiscovererTM 3.3 software. Extraction blanks were used to
MS:MS_COMMENTS determine and correct for reagent effects, allow for the creation of exclusions
MS:MS_COMMENTS lists, mark background components, and filters the background components from
MS:MS_COMMENTS the results table in Compound DiscovererTM 3.3. Pooled QCs were used for initial
MS:MS_COMMENTS compound normalization and identification. All non-identified compounds were
MS:MS_COMMENTS removed.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS µg/ml
MS_METABOLITE_DATA_START
Samples 158618_1_CNTF_ONC_OS_7dpi_NEG 159201_2_CNTF_ONC_OS_7dpi_NEG 159201_3_CNTF_ONC_OS_7dpi_NEG 159200_2_GREENL_ONC_OS_7dpi_NEG 159200_3_GREENL_ONC_OS_7dpi_NEG 175516_1_GREENL_ONC_OS_7dpi_NEG 158618_2_CNTF_CTL_OD_7dpi_NEG 159200_1_GREENL_CTL_OD_7dpi_NEG 159200_3_GREENL_CTL_OD_7dpi_NEG 159201_1_CNTF_CTL_OD_7dpi_NEG 159201_3_CNTF_CTL_OD_7dpi_NEG 175516_2_GREENL_CTL_OD_7dpi_NEG 180969_1_CNTF_ONC_OS_7dpi_NEG 180969_2_CNTF_ONC_OS_7dpi_NEG 180969_3_CNTF_ONC_OS_7dpi_NEG 180968_1_GREENL_ONC_OS_7dpi_NEG 180968_2_GREENL_ONC_OS_7dpi_NEG 180968_3_GREENL_ONC_OS_7dpi_NEG 180968_1_GREENL_CTL_OD_7dpi_NEG 180968_2_GREENL_CTL_OD_7dpi_NEG 180968_3_GREENL_CTL_OD_7dpi_NEG 180969_1_CNTF_CTL_OD_7dpi_NEG 180969_2_CNTF_CTL_OD_7dpi_NEG 180969_3_CNTF_CTL_OD_7dpi_NEG
Factors Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Crush Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control
Trifluoromethanesulfonic acid 0.037827214 0.04223712 0.085476625 0.044545337 0.043912564 0.120192462 0.044220792 0.271322156 0.046091122 0.705299684 0.06887428 0.091545461 0.034230204 0.054726972 0.045154635 0.05040509 0.042134272 0.103322623 0.053673124 0.050697346 0.07057342 3.731075502 0.787787319 18.10751575
Zonisamide 0.094477525 1.691251268 0.284858247 0.14026775 0.2218497 0.29869199 0.228318141 1.017280986 0.141473849 2.63974237 0.17259182 0.300691603 0.115939216 0.149329454 0.131343616 1.461307342 0.093220377 0.398206584 0.199077155 0.134507808 1.655661005 64.8949575 1.161531826 42.12540247
MFCD12546417 0.049292657 0.071523348 0.04745811 0.047226962 0.02323478 0.041986019 0.026374293 0.088162719 0.012295142 0.165487416 0.023064324 0.016112083 0.038643685 0.046576408 0.024947694 0.0405996 0.031916057 0.054898676 0.018180913 0.0194995 0.028422168 4.440037008 0.252460405 4.378193773
4-vinylphenol sulfate 0.03601104 0.019911129 0.024162953 0.03992378 0.005985123 0.006920443 0.046054626 0.022871948 0.010593453 0.083303119 0.028423597 0.007174063 0.006051793 0.004605294 0.005186812 0.020528443 0.008881618 0.015934482 0.005463467 0.003641649 0.030517385 0.3860511 0.030209125 6.275815518
4-phenolsulfonic acid 0.503296845 0.514634569 0.395662026 0.423478954 0.055232885 0.434629471 0.269625919 0.776256428 0.157445489 0.787271655 0.167108056 0.074944729 0.098694145 0.086396091 0.073101787 0.110257107 0.061556469 0.117667688 0.037059817 0.030553718 0.046919078 5.73184624 0.592036119 7.938545266
2_4-Dihydroxybenzoicacid 0.025032777 0.009684122 0.01414543 0.011397643 0.002278352 0.010925746 0.006924932 0.019550262 0.002593737 0.060437006 0.0083209 0.004405535 0.008986166 0.012397544 0.008280316 0.011022297 0.006906801 0.014071837 0.003216061 0.003558705 0.00502525 0.634335147 0.050307718 0.783392219
Diaveridine 0.004663048 0.006261454 0.014279695 0.006264837 0.003621732 0.016226116 0.005322743 0.027352308 0.007395257 0.079476394 0.002510048 0.009283501 0.022842217 0.006837304 0.007199963 0.004839509 0.00499763 0.019416487 0.007922979 0.007889316 0.00964901 0.56774058 0.063242284 2.292845952
Myristyl sulfate 0.052264574 0.010651174 0.006693103 0.02282688 0.136090134 0.046981211 0.037186532 0.015397032 0.012933978 0.158226873 0.0093811 0.01585958 0.033986482 0.059774962 0.028442943 0.095770751 0.03596721 0.012476246 0.013537349 0.031532908 0.008427229 0.357604576 0.046306429 0.128334649
3,7-Dihydroxy-2-(3-hydroxyphenyl)-5-chromanesulfinic acid 0.064881167 0.010963675 0.018885272 0.030284668 0.003674192 0.012444517 0.007349952 0.037862662 0.005523871 0.117887075 0.006771998 0.006024015 0.019416732 0.026574056 0.014393328 0.03148425 0.007791994 0.022922863 0.004869417 0.007212205 0.012260066 1.414633015 0.090375514 4.446625357
C-Veratroylglycol 0.003486437 0.003862122 0.008703519 0.004413034 0.004355418 0.009624738 0.003308092 0.02458668 0.003947375 0.063337257 0.004301572 0.009421144 0.006535988 0.004938632 0.005270825 0.003950851 0.003732447 0.015963637 0.003716676 0.006091011 0.007529474 0.658716718 0.064708457 0.663136717
2-Ethylhexyl sulfate 0.006739199 0.006196542 0.011477815 0.006854218 0.009512827 0.030413223 0.007660832 0.078936188 0.007250416 0.459778666 0.012315764 0.02726413 0.007492359 0.015193346 0.009687499 0.009539336 0.008582301 0.015312676 0.025295166 0.006457898 0.013941729 0.589532158 0.318885408 4.288153124
p-cresolsulfatepotassium;p-Cresolsulfate 0.016664516 0.047492496 0.068769454 0.099611255 0.02578362 0.037539622 0.037327727 0.150585682 0.019260481 0.245445254 0.030948206 0.041826755 0.02675084 0.015573038 0.021217604 0.017678186 0.0138085 0.061397233 0.01808142 0.01773885 0.023615028 1.235470223 0.266258072 9.293556232
4-Dodecylbenzenesulfonic acid 0.535119963 0.254691045 0.186185164 0.381168736 1.291456544 0.236568443 0.40417469 0.470252221 0.234920156 1.201920799 0.26973586 0.354968382 0.722766736 0.5307054 0.27771879 0.582052721 0.524156414 0.255428016 0.256997401 0.310763255 0.238292698 5.588849549 1.00457748 14.86177635
4-Undecylbenzenesulfonic acid 0.603294536 0.235048829 0.192866123 0.439285077 1.146096593 0.306876242 0.47363888 0.551177124 0.250703434 3.386990646 0.295329361 0.429816137 0.825940816 0.656879233 0.3086266 0.578058954 0.553855931 0.318067845 0.297857418 0.379348383 0.250669905 10.54766453 1.610950301 38.8437706
Indoxylsulfate 0.420297718 0.198478702 0.227728192 0.22610219 0.036928942 0.228719987 0.089374826 0.514097594 0.070872703 0.944234297 0.069890206 0.036212827 0.044674927 0.082015534 0.054823493 0.054779557 0.024338528 0.097371052 0.015633148 0.020804208 0.044089796 6.492885687 0.599715074 10.80743259
Ostruthin 0.189470089 0.07051973 0.081706944 0.161322423 0.336769539 0.157094442 0.163222757 0.264009362 0.073666351 2.537892954 0.110273847 0.176581875 0.245328536 0.259322927 0.100442513 0.17544619 0.173212225 0.163556145 0.101760269 0.146951968 0.113155416 9.419460013 1.023828897 51.01170667
2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 0.197637016 0.3039953 0.197347552 0.214518125 0.266496829 0.070490861 0.289583028 0.117373832 0.210340669 0.096028709 0.246863573 0.19039027 0.00113386 0.174463822 0.166650656 0.220386476 0.306887418 0.100032354 0.226923468 0.215873869 0.194485102 0.099616836 0.120551632 0.400372061
Dodecyl sulfate 0.415024913 0.185213508 0.334768768 0.395192323 0.823053007 29.24951004 1.815489966 0.440449459 0.164475399 329.1640219 0.288183946 0.341257474 1.020570899 14.79415539 3.90900452 0.853722726 0.413688528 0.442103635 0.185884697 0.499353049 0.155127133 23.23933621 1.388807903 36.79705374
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid 0.42071946 0.054464301 2.825469266 0.646290388 0.049122049 4.539565006 0.036942075 0.292811267 0.160684646 0.095762152 0.282322017 4.218867944 3.85004101 0.010953153 1.862585077 0.060228805 0.036724624 7.952674887 0.036664298 0.063851655 0.093956585 3.768918329 2.236888392 23.1912366
3-(Pyrazol-1-yl)-L-alanine 0.009096594 0.001533978 0.064547318 0.01921509 0.002015922 0.13041738 0.003264839 0.010548721 0.003469009 0.126100133 0.005620449 0.117316979 0.105860924 0.007765451 0.056685489 0.002504042 0.002009218 0.215149348 0.002591365 0.002292496 0.003776794 0.193394683 0.058533884 0.794872025
Geranylacetate 0.036947207 0.016024942 0.210305204 0.046503319 0.009770134 0.359217319 0.012821777 0.018314947 0.020132474 0.24511301 0.032738843 0.362644544 0.355117831 0.011162844 0.170299593 0.017257371 0.009867834 0.656582174 0.008450551 0.016661051 0.012668043 0.621115005 0.211194052 4.082435067
[FA(6:1)]2-hexenal 0.036465014 0.01596904 0.197855513 0.045998462 0.009531627 0.352099055 0.012767471 0.056364663 0.019847687 0.264298217 0.032553135 0.35576113 0.345859513 0.011856294 0.165464188 0.017049451 0.006884626 0.637325765 0.008349286 0.016335952 0.012406427 0.606541787 0.208199936 3.984704403
(-)-trans-Carveol 0.002139664 0.00134598 0.003702769 0.00188966 0.001807443 0.004860483 0.002842713 0.009791453 0.00316997 0.157715393 0.002482873 0.00320779 0.002324539 0.007379584 0.004473099 0.029352758 0.013420649 0.078107923 0.002375888 0.032775977 0.0378757 1.566392822 0.232905471 11.78070864
3-BHA 0.147859918 0.087948048 0.839468341 0.198271205 0.07138724 1.591263521 0.059740725 0.430531327 0.095160006 0.488257078 0.174751963 1.559572898 1.610598013 0.046074737 0.764418663 0.069823457 0.053690533 3.202488979 0.085104266 0.104948635 0.137185884 4.605261804 1.094768597 26.0500247
Dexamisole 1.91399733 3.16581488 9.325701632 4.479146224 3.882549996 12.3228322 2.614885645 33.89705863 3.499598188 16.12122932 6.869258969 5.943339742 1.179299814 2.347345871 2.183193704 2.689810408 2.434664363 12.4953086 5.093045194 3.760421183 7.872762663 326.7162835 62.98857282 2204.446351
Dimethylaminopropionylphenothiazine 0.054927624 0.088418659 0.225465837 0.112967925 0.10339273 0.159383862 0.068852178 0.598468715 0.096737823 0.154060435 0.157366496 0.110959312 0.050483233 0.067933735 0.092080168 0.098708476 0.103131323 0.315450975 0.112453219 0.099600624 0.211670589 7.694640022 0.914999462 31.02326332
Xanthoxin;Methoxsalen 0.018171128 0.0276968 0.065987631 0.023324772 0.025889609 0.034987581 0.022983303 0.207213937 0.034194452 0.313734962 0.038227081 0.102079579 0.215943556 0.032497157 0.139912577 0.028558141 0.0257394 0.172829896 0.028419984 0.035897129 0.033253953 2.601671944 0.339105813 8.471000385
PC4959775 0.101244594 0.149559994 0.443208358 0.154008984 0.165597203 0.642738779 0.116089778 1.532978453 0.161056399 0.698476867 0.268925056 0.31703597 0.066968206 0.111243537 0.12191005 0.146957489 0.120377646 0.493015691 0.205990511 0.198354432 0.317022727 17.0405166 2.789019729 115.8316044
Docosatetraenoic acid 0.167014901 0.215527402 0.168129288 0.235554599 0.196894937 0.145535642 0.173590707 0.118475034 0.137358942 0.140477662 0.172136411 0.132191765 0.174742575 0.09034911 0.09566597 0.150698062 0.174059171 0.064091614 0.08995584 0.054933036 0.054391553 0.10165129 0.105333623 0.467928452
[FA(22:0)]13Z-docosenoicacid 0.019161385 0.019776055 0.015614238 0.019328352 0.015820836 0.019393969 0.022727856 0.00855191 0.011593841 0.177756313 0.020171105 0.017758642 0.019736391 0.012104702 0.017807857 0.016466477 0.018309594 0.007931859 0.013712979 0.006954268 0.008970398 0.124792654 0.018958811 0.625623211
[FA(20:0)]11Z-eicosenoicacid 0.090554994 0.092783843 0.062014952 0.089524596 0.068904073 0.055853423 0.107411449 0.077575491 0.069209184 0.166317088 0.079968836 0.071636776 0.097298626 0.056050456 0.054273749 0.075768447 0.055881027 0.052862574 0.059863611 0.031000303 0.047322289 0.118190677 0.070808875 0.539604342
[FA(22:5)]7Z_10Z_13Z_16Z_19Z-docosapentaenoicacid 0.133244896 0.094818018 0.058289957 0.107641877 0.061300917 0.039762956 0.067120938 0.024685167 0.031277596 0.13719988 0.044087386 0.02478395 0.078174048 0.030551529 0.014951599 0.05965402 0.059900514 0.022927655 0.022332274 0.01676165 0.011437532 0.098228769 0.024764855 0.451364514
[Similar to: trans-10-Heptadecenoic Acid; ΔMass: -10.0933 Da] 0.00408892 0.005329576 0.02118509 0.005654015 0.005587773 0.040851969 0.008661831 0.025107141 0.010862503 0.258011738 0.020343949 0.02610189 0.026488693 0.005309665 0.010011807 0.008345706 0.004775543 0.053774427 0.009873738 0.008861479 0.006794066 0.678210703 0.057766804 1.504280816
8_11_14-Eicosatrienoicacid 0.107080362 0.092522841 0.052867388 0.118300423 0.083430746 0.061673307 0.081234396 0.044737077 0.057001986 0.163869419 0.062646353 0.05196692 0.105251627 0.060933556 0.055823574 0.082157361 0.073749798 0.034687857 0.033191053 0.029905214 0.023492637 0.113343073 0.057969628 0.519744732
2-Mercaptobenzothiazole 0.220382795 0.424961997 1.183739973 0.396143532 0.415744328 1.488614853 0.327302652 4.619739693 0.436876919 2.165670897 0.783897823 0.942275458 0.092763614 0.313456936 0.260291482 0.171097275 0.265340204 1.325749809 0.5681971 0.538194093 0.890243972 40.55945913 7.648973478 264.4460032
1-Hydroxy-1-[1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea 0.006962733 0.04896042 0.027067731 0.005325283 0.041295844 0.005139482 0.015949746 0.025231887 0.002661809 0.202883373 0.001467074 0.025985502 0.004887074 0.00872688 0.00218498 0.054098448 0.002664375 0.044300075 0.015687053 0.008783717 0.048329154 2.875180164 0.096970406 7.967804622
Arachidonic acid 1.311183014 1.340870191 0.95267501 1.461074338 1.311894601 0.861864143 1.230476224 0.758834576 0.869047688 0.433033069 0.892500663 0.804776141 1.141329452 0.982408551 0.898602764 1.087632347 1.085846541 0.472314829 0.640348638 0.510607923 0.328595828 0.58341977 0.798359941 0.515872801
anacardic acid 0.133091801 0.094919855 0.058123531 0.107517798 0.061116669 0.039739656 0.067042283 0.024762748 0.031188659 0.158515748 0.0439626 0.024776872 0.077849369 0.03051132 0.014947906 0.059492387 0.059711662 0.022920703 0.02237179 0.016796793 0.011494045 0.11337257 0.024753227 0.521302013
Docosahexaenoic Acid 1.092657732 0.918124613 0.438817603 0.905277991 0.542803639 0.334143993 0.541655646 0.22838035 0.23566552 0.145817786 0.377818876 0.180517366 0.703998069 0.309365995 0.380210884 0.508151358 0.599259939 0.168484015 0.151882856 0.112333589 0.11798643 0.098062265 0.165026668 0.458668569
(6Z)-Octadecenoicacid 0.963534815 0.996610718 0.595959308 0.937248161 0.631343543 0.681188763 0.808117871 0.719488315 0.568850927 1.73656326 0.775874551 0.580783561 0.843701848 0.502678068 0.418875307 0.602260891 0.564425958 0.573004465 0.464190196 0.308286628 0.356879328 2.559656754 1.164255538 18.93527047
(R)-10-Hydroxystearate 0.012975512 0.012149998 0.015086322 0.021344544 0.017058223 0.017208204 0.010542311 0.018434694 0.015184698 0.244877904 0.023974929 0.014003907 0.0188436 0.011947185 0.025597725 0.009616439 0.012033052 0.012753722 0.007329364 0.005134955 0.012861219 0.178270716 0.026982284 0.847492567
FG7175000 0.024180977 0.043837474 0.084140155 0.057525832 0.036218163 0.103984389 0.03343616 0.335923143 0.032257132 0.200947803 0.064920822 0.065743848 0.024207372 0.036765491 0.017407888 0.04928273 0.0301 0.08099118 0.032465449 0.020706942 0.052548214 3.204537167 0.41309501 12.72955021
3-Methyldioxyindole 0.024180597 0.043838892 0.08413862 0.057527099 0.036217952 0.103980374 0.033436102 0.335923604 0.032258139 0.219996421 0.064923468 0.065741252 0.024207307 0.036764786 0.017408518 0.049283352 0.030099743 0.080988245 0.032466243 0.02070725 0.052548885 3.204487967 0.413095726 12.72948981
[FA(18:2)]9Z_11E-octadecadienoicacid 0.756576943 0.240272958 0.114650925 0.497556901 0.101295422 0.11453111 0.196576016 0.106500346 0.122867457 0.359916757 0.087532415 0.068178152 0.230025397 0.102913127 0.019057085 0.175436718 0.089364144 0.096044163 0.068690219 0.065228122 0.053529156 0.541008349 0.20755737 12.07359835
Palmitoleicacid 0.150592939 0.093498536 0.075156882 0.092489885 0.060793351 0.064560739 0.059832152 0.039670855 0.043920814 0.165872845 0.049506299 0.03637252 0.07589758 0.044262222 0.005497738 0.068459177 0.053000444 0.053452531 0.026403667 0.033220733 0.019397426 0.091893958 0.047163634 0.607205483
Vanillyl alcohol 0.00594637 0.009856631 0.043926673 0.012838313 0.008221678 0.061488153 0.007463203 0.0353413 0.013923136 0.345901834 0.011930552 0.049374163 0.021088368 0.014400031 0.023768855 0.008343984 0.004716987 0.03417123 0.004227871 0.019255223 0.010987933 0.349554292 0.053501611 2.009626834
Myristicacid 0.076344825 0.056004552 0.072821163 0.07038516 0.05607025 0.105897335 0.074055641 0.18566072 0.039403046 0.415158191 0.067484965 0.064937012 0.083093413 0.064489284 0.056933573 0.167368248 0.219830683 0.222216806 0.084518546 0.142876635 0.145818117 2.065772846 0.461184701 52.59543121
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone 0.004370617 0.006040319 0.03765752 0.008205374 0.004838994 0.07149604 0.004710006 0.036627677 0.01344807 0.226940975 0.011359632 0.050576827 0.001932101 0.007715345 0.022909227 0.006182306 0.00307141 0.09942217 0.006895338 0.005016174 0.007828179 0.579005928 0.123539683 2.344434169
Hexyl 2-furoate 0.00257571 0.001662326 0.013548106 0.00595741 0.003014703 0.042456611 0.005288119 0.013442421 0.009539881 0.219109567 0.004694376 0.03523731 0.013681288 0.007578575 0.01186732 0.032853092 0.021720102 0.11532215 0.003094115 0.061407191 0.061699158 2.225104507 0.03811813 14.30833426
1-(3_4-dimethoxylphenyl)ethane-1_2-diol 0.019380399 0.022324115 0.058162404 0.045433401 0.020678777 0.106931115 0.01731466 0.164912653 0.023839279 0.210781558 0.036994952 0.065627157 0.032325434 0.016345941 0.026928884 0.025196291 0.012715194 0.113744389 0.055026812 0.021196224 0.063962043 2.284254806 0.348428395 12.72323112
1-Thio-beta-D-glucopyranose 0.033161158 0.041996914 0.078483002 0.040264185 0.029946462 0.134228799 0.032290066 0.262575864 0.039962001 0.268498625 0.067061555 0.111538072 0.022360521 0.026634744 0.023637777 0.037115382 0.024735778 0.25656194 0.044078242 0.048144834 0.061940707 2.08586619 0.557694297 19.81123148
1-Cyclohexenecarboxylic Acid 0.016826082 0.015468847 0.080542727 0.025397551 0.017992881 0.138012953 0.022578258 0.150216863 0.029714664 0.184341422 0.033094103 0.103758656 0.149134561 0.009722485 0.078294008 0.021890085 0.013496184 0.163526709 0.023079586 0.025930896 0.034752092 1.638930649 0.255844585 7.5429312
8-Hydroxy-5,6-octadienoic acid 0.05056019 0.038383098 0.184303994 0.052588255 0.030675491 0.218594514 0.04376503 0.249089923 0.056733334 0.447941105 0.094105095 0.301571311 0.204648252 0.038348499 0.145081385 0.041862812 0.032084657 0.509284495 0.068569073 0.052319122 0.056083734 3.615121788 0.783163837 18.45191763
3-Hydroxycyclohexanone 0.028678512 0.032408312 0.091600809 0.021248414 0.031261469 0.122805472 0.019568681 0.28092564 0.03611335 0.350076352 0.046280893 0.124480588 0.099601919 0.028618271 0.091513944 0.01661506 0.019668712 0.156615229 0.041288217 0.028351725 0.047029831 1.939159909 0.324413971 9.693741662
Veliparib 0.002540285 0.003010312 0.033170304 0.004367494 0.003516675 0.050633756 0.003578065 0.025021795 0.00854026 0.131054632 0.012138879 0.04102052 0.035395146 0.004758534 0.019550573 0.004222388 0.00229347 0.131417912 0.005502519 0.003482833 0.006084248 0.640767346 0.091314565 1.743372137
1-[1-(1-Benzothiophen-2-yl)ethyl]urea 0.004761845 0.037707073 0.040046678 0.01596788 0.011388762 0.02877014 0.011627954 0.087789274 0.01468159 0.089751994 0.024688816 0.022654717 0.005220128 0.007820256 0.01057535 0.02331825 0.006337343 0.036721533 0.016704072 0.009052805 0.054466505 1.416614055 0.14775325 2.806536069
[FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid 0.107351191 0.039133649 0.05765198 0.193230067 0.026690838 0.026756608 0.033580941 0.037999088 0.034392235 0.03617857 0.01757346 0.037601538 0.083176111 0.075896892 0.076470478 0.213369568 0.033406965 0.02127179 0.024514818 0.014677335 0.009913869 0.225797357 0.088867029 0.490036882
Azapropazone 0.003928011 0.002918422 0.044082038 0.005870106 0.002820899 0.016840953 0.004574219 0.014914823 0.009838906 0.138474483 0.002925946 0.014702249 0.010378698 0.005414979 0.004078109 0.00320515 0.002631924 0.023832466 0.004808494 0.007767757 0.014037491 0.307922901 0.050317607 1.353373424
3-Oxododecanoicacid 0.043452923 0.027520609 0.1817593 0.061692175 0.030876836 0.377550905 0.028320118 0.215952809 0.052045298 0.577762319 0.065555526 0.269562463 0.257600519 0.037279593 0.187991458 0.033357928 0.023469359 0.439792667 0.04756456 0.041343322 0.060603046 2.645730681 0.515433909 13.84470799
2-(Methyldithio)isobutyraldehyde 0.004378451 0.002293144 0.006424834 0.004337288 0.001760162 0.017533879 0.001743456 0.032826679 0.004267134 0.046070499 0.006689039 0.033421655 0.001665379 0.001855714 0.003765336 0.010346261 0.002705372 0.09322122 0.007024651 0.004563026 0.003203206 0.230966674 0.16533414 3.371578115
p-Toluenesulfonic acid 0.032916169 0.026196599 0.059150426 0.024175434 0.023239934 0.11174625 0.065115662 0.209343723 0.02548303 0.468816758 0.069301798 0.056767033 0.015066854 0.036765324 0.030655552 0.059810884 0.031896114 0.111593605 0.035531603 0.18221834 0.043153363 2.232752399 0.293701737 12.38391356
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside 0.000945388 0.002385396 0.024013954 0.003369756 0.004128468 0.033039353 0.002713209 0.045113126 0.01355962 0.044443282 0.006183594 0.016779495 0.002897434 0.004626809 0.009671044 0.003388334 0.002484158 0.019746351 0.008851245 0.005170898 0.006227015 0.422206958 0.089472317 1.380855239
9-Hydroxy-10-undecenoic acid 0.029335428 0.034103547 0.107831456 0.04298968 0.038562788 0.212863618 0.034320612 0.206266223 0.047316507 0.610716424 0.060292476 0.086010343 0.114113855 0.036920798 0.104495893 0.034583345 0.019542605 0.282477016 0.046381212 0.033670962 0.048760593 2.949900812 0.498611461 15.91241657
(2S_3S)-2-Hydroxytridecane-1_2_3-tricarboxylate 0.001329678 0.003383235 0.01892998 0.004121438 0.001676839 0.025251783 0.001596244 0.031995417 0.003024241 0.068529776 0.009335078 0.019341263 0.004527805 0.005866484 0.004731235 0.002016708 0.001280381 0.038316845 0.005724593 0.00155644 0.00222501 0.099355374 0.063937887 0.777155839
bis(4-Octylphenyl)amine 0.011044932 0.015088178 0.026145862 0.011517328 0.006272208 0.02002555 0.008487257 0.010945259 0.018114184 0.082082897 0.013527978 0.020141606 0.005058041 0.01802569 0.01518625 0.009928692 0.01362292 0.024815701 0.017104419 0.012025689 0.009778269 0.075425839 0.013246329 0.418112521
Methyl(2E_6E)-(10R_11S)-10_11-epoxy-3_7_11-trimethyltrideca-2_6-dienoate 0.020834913 0.019044651 0.03694839 0.029105292 0.016183704 0.02452332 0.00602727 0.055962287 0.007687365 0.071593292 0.010286466 0.01711256 0.014038105 0.02752504 0.024417991 0.019218424 0.013957935 0.020049166 0.008548421 0.006225835 0.005484948 0.316809011 0.050823392 0.558362076
3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione 0.183307577 1.904831868 0.579193329 0.209268373 0.492670308 0.515857647 1.019976935 3.576428714 0.30933915 4.621546366 0.28774954 0.559014529 0.141667688 0.230731163 0.296658098 2.011871264 0.072699711 0.011696543 0.430730606 0.201787471 1.348146543 64.52700288 1.689607378 82.48571495
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate 0.008655834 0.003216995 0.010139901 0.008303632 0.002783069 0.027523835 0.001356969 0.030610626 0.002450933 0.057550164 0.012058346 0.010374496 0.007547158 0.00350982 0.006238991 0.006394828 0.001996585 0.006553474 0.004691999 0.003350202 0.004407022 0.240769838 0.025576051 0.548456138
4-Hydroxy-5-methoxy-4-[2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]octan-6-one 0.010331199 0.021558963 0.035953398 0.018400317 0.013665337 0.037679092 0.013662019 0.098683004 0.02256609 0.189543911 0.02662998 0.032009883 0.015118807 0.018831131 0.020604406 0.020990242 0.010905667 0.050615562 0.019768472 0.017500646 0.022633102 0.958831002 0.149907856 4.501379421
4-(Heptyloxy)benzoic acid 0.01092249 0.022724822 0.035841981 0.020980212 0.014036314 0.040097481 0.014265541 0.095190036 0.02324217 0.194231499 0.026926849 0.032258296 0.015756246 0.018518863 0.020320499 0.021394754 0.011298417 0.055161022 0.021292302 0.017788493 0.024474263 0.965277362 0.145148444 4.836219472
Butopyronoxyl 0.009275261 0.009810935 0.089995282 0.009296444 0.006258904 0.100442001 0.00599895 0.068052536 0.026094076 0.300645165 0.017210826 0.073824295 0.035379838 0.008749843 0.035971487 0.006877229 0.005946104 0.067786084 0.020961613 0.014437449 0.01107166 0.701789693 0.099237416 2.275629153
Uplandicine 0.268242891 0.355638832 0.539880177 0.394613417 0.424522351 1.019332325 0.35759649 1.59554591 0.366663281 5.3105093 0.582857798 0.699574851 0.344187198 0.416871187 0.415975766 0.417286644 0.287479044 0.917969409 0.408880732 0.415166177 0.669092038 22.82363087 5.108160221 147.2885178
4-Octyl-1,3-cyclopentanedione 0.008222354 0.009786503 0.042135199 0.012904806 0.005260215 0.042624078 0.008997936 0.060331477 0.010858686 0.10526059 0.016273469 0.086508625 0.079213924 0.010042845 0.123276758 0.008678799 0.00672321 0.137016571 0.013628359 0.012770354 0.01527131 0.46536606 0.080477558 2.658081078
[6]-Gingerol 0.323290178 0.591264446 1.120992234 0.781585752 0.495189199 0.996340516 0.482855815 4.102664001 0.602551857 8.019360909 1.326881549 1.294067636 0.342621003 0.682456993 0.851566988 0.475216583 0.302099489 1.102878765 0.716855594 0.504625016 0.916276905 24.44243255 4.423461775 156.7524971
Botrydial 0.030506297 0.05199784 0.114924431 0.076601868 0.043426048 0.10437128 0.040214451 0.294775945 0.059381104 0.733366079 0.111980845 0.133166721 0.052212569 0.056956344 0.099321707 0.050455524 0.030558701 0.145283975 0.060310547 0.042382141 0.080523847 2.383196824 0.469806919 13.02091617
AC 45594 0.006050882 0.00502393 0.029675081 0.006459652 0.003112815 0.010464475 0.005503917 0.023599079 0.002896174 0.060228731 0.018318699 0.024844332 0.013053623 0.003836286 0.014105615 0.00361558 0.005247119 0.030097884 0.005338368 0.007704751 0.014818544 0.373225047 0.056763584 1.870833581
10-Oxodecanoate 0.052351499 0.040175763 0.137913365 0.052421828 0.037942304 0.312001148 0.04352922 0.2460029 0.048869847 0.916745361 0.06738321 0.171826269 0.132314143 0.053911929 0.113445815 0.037039508 0.030814161 0.208013659 0.058444439 0.032809887 0.070923319 3.002745078 0.440951938 12.80150837
Artemotil 0.005743018 0.007582681 0.020557359 0.011334179 0.00478563 0.016687383 0.019873919 0.05049407 0.012267147 0.147250182 0.022349367 0.02461121 0.007698977 0.011024061 0.010166235 0.009360899 0.006552653 0.018882458 0.012677168 0.006536069 0.013539443 0.465655806 0.082650661 3.160283593
[FAoxo(4:0)]11-oxo-5Z_9_12E_14E-prostatetraenoicacid 0.006166107 0.008683805 0.014885341 0.011323979 0.006722249 0.087257536 0.00294478 0.04073669 0.0041151 0.068775398 0.008552248 0.011651509 0.004059803 0.009486699 0.012359285 0.008219351 0.00742826 0.011101968 0.00431068 0.005878121 0.004964103 0.226115173 0.031941513 1.015215313
Capsidiol 0.003563324 0.006137445 0.018024301 0.009396813 0.004903968 0.011886855 0.005690346 0.030697139 0.00669749 0.102359643 0.012065482 0.015541697 0.003299858 0.00592189 0.008217675 0.004841172 0.004610127 0.015914528 0.009197777 0.007747771 0.009961627 0.314386608 0.056294649 1.323817128
3-Hydroxytridecanoic acid 0.012032926 0.012068636 0.026422576 0.001473516 0.005778693 0.029284565 0.007626888 0.062779713 0.012583993 0.166865971 0.018974054 0.03466704 0.019358851 0.012260318 0.00283241 0.007596768 0.005360958 0.031547134 0.010820591 0.007064546 0.012495588 0.567025393 0.116590079 2.159294484
(+)-Bornane-2_5-dione 0.036723821 0.049687404 0.165016632 0.060221983 0.035359292 0.150874579 0.047108983 0.306819125 0.068577939 0.961427694 0.087565138 0.144555944 0.082727362 0.0631497 0.086939807 0.047162893 0.03745201 0.188279574 0.070536168 0.054816468 0.075999921 2.657708167 0.428828938 12.8314739
9-Oxononanoicacid 0.29271204 0.299987373 0.865489223 0.378970507 0.282207386 1.247502208 0.278155813 1.613427568 0.416000694 7.499150774 0.560868371 0.832756941 0.584946378 0.430606664 0.569572515 0.309749369 0.221908325 1.105904681 0.406352777 0.329230394 0.489896973 19.91984368 2.808098287 95.71226122
carbazeran 0.008897174 0.005579449 0.068469937 0.00602336 0.00606647 0.034663499 0.005372748 0.04352287 0.01124719 0.296788514 0.011473544 0.020635193 0.008007976 0.012818942 0.007973474 0.005692539 0.005450534 0.018384637 0.008693347 0.006268041 0.010143871 0.343225878 0.118234417 1.731232507
Famciclovir 0.002785841 0.001734974 0.011250724 0.001766895 0.002088789 0.014897919 0.00179419 0.009385025 0.00554878 0.03395737 0.001952372 0.009217637 0.011351519 0.003879018 0.006572413 0.00266581 0.001717612 0.01715841 0.002408545 0.001842738 0.001582893 0.223580378 0.060980642 0.504850053
Reproterol 0.008839366 0.011465384 0.023465656 0.011314559 0.011542525 0.035169744 0.012588733 0.056072088 0.013736489 0.171101558 0.016898585 0.024821745 0.013591302 0.014573397 0.017514409 0.014322078 0.01267451 0.036121599 0.01784922 0.015736371 0.022125232 0.942871837 0.163772813 5.220221143
ARECOLINE 0.011565312 0.013135118 0.02295766 0.015260504 0.011995325 0.027447027 0.012532271 0.071629366 0.015245961 0.139969723 0.01825742 0.020462766 0.009648152 0.014902277 0.007481141 0.012370522 0.008717653 0.034571297 0.01490592 0.01305815 0.009064101 0.922163221 0.056405877 4.721488501
UNII:V9Q7UUZ15U 0.007593571 0.012761665 0.025141701 0.008286317 0.008114253 0.04924485 0.022778131 0.030325219 0.008509705 0.165868804 0.017349818 0.013192623 0.002255969 0.008410034 0.012693197 0.006609058 0.00563726 0.016011764 0.004651607 0.009359906 0.011892705 0.275001532 0.03681584 2.602295593
(+/-)-6-Hydroxy-3-oxo-alpha-ionone 0.001159701 0.002913246 0.005040924 0.002113154 0.001085129 0.011138697 0.001380481 0.005488448 0.001933635 0.025827146 0.003197073 0.005520633 0.001705834 0.003149475 0.003695523 0.000911892 0.00062946 0.004037007 0.001445305 0.001523424 0.002098933 0.084074197 0.017188053 0.497343678
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid 0.009895886 0.008384416 0.0226617 0.010056639 0.008693745 0.024859487 0.010146567 0.057425924 0.013913306 0.101267567 0.018836741 0.024581306 0.006328674 0.009077596 0.014325198 0.012395625 0.009711096 0.036416765 0.012814617 0.017259016 0.024420545 0.900362508 0.180649574 4.402500847
Benzyl2-methyl-3-oxobutanoate 0.002199523 0.002107887 0.005232676 0.002036398 0.001296852 0.366129871 0.0035207 0.008933813 0.001968569 0.063104795 0.002328111 0.00315234 0.001372172 0.00292411 0.002389395 0.001918824 0.003880885 0.017527528 0.005443933 0.004857801 0.005483699 0.169473757 0.028830813 1.206281138
Cuauhtemone 0.002316009 0.001774422 0.006465105 0.00299549 0.001634792 0.059455151 0.00329951 0.013366156 0.002134849 0.03119771 0.00427373 0.007205359 0.001263793 0.002692976 0.007347864 0.005713577 0.001987565 0.01078959 0.002953202 0.003993286 0.005658411 0.290818424 0.011108848 0.594971582
Dimetofrine 0.002960493 0.004598511 0.008049169 0.005543606 0.00336022 0.008298918 0.004338765 0.019478507 0.004413382 0.025488195 0.005393472 0.009975783 0.003366032 0.00435394 0.002097055 0.003784263 0.001794013 0.008177314 0.004222664 0.002842975 0.006065141 0.267391114 0.019318328 0.961531998
4-Coumarylalcohol 0.043491073 0.068411736 0.173341712 0.125087759 0.064293557 0.186801355 0.070369861 0.655516558 0.10216925 1.427414293 0.20165516 0.205448502 0.054755915 0.115385721 0.104492062 0.080047467 0.061317434 0.195784179 0.125647564 0.084997213 0.18632269 5.846711971 1.016684191 27.11277945
(+)-exo-5-Hydroxycamphor 0.007320667 0.008078385 0.018999108 0.009049275 0.005541652 0.018982389 0.007374251 0.048258576 0.009904931 0.06529495 0.012012658 0.015127306 0.006765202 0.007652232 0.012132605 0.008646663 0.004741185 0.01896772 0.009201308 0.006779145 0.013415317 0.402136154 0.077702853 2.178194307
9_12-Dioxododecanoicacid 0.016719614 0.019016133 0.071304556 0.02516318 0.014720672 0.071231227 0.019204462 0.085850824 0.026099426 0.342334413 0.036074572 0.087327901 0.083703145 0.02372042 0.066860086 0.017877541 0.012287976 0.105257892 0.020629703 0.018603392 0.01931793 0.99055346 0.178225667 5.003509172
3,4,5-trimethoxyhydrocinnamic acid 0.031527276 0.044442142 0.10680029 0.06557195 0.036087716 0.145475801 0.046364079 0.304848935 0.059038001 0.894526059 0.112529437 0.102808871 0.025954359 0.064034761 0.078118596 0.045623492 0.03059049 0.100909004 0.069897806 0.048923492 0.081151932 2.669400482 0.440011392 14.34592945
1,3-Nonanediol acetate 0.015547018 0.011151076 0.030226285 0.014869768 0.01031123 0.042425283 0.013610432 0.063654043 0.011591553 0.19017688 0.024657337 0.043185987 0.035365103 0.016448392 0.030821644 0.011484896 0.009020582 0.050337949 0.014827671 0.009767161 0.018712764 0.770105783 0.086681086 3.860630827
Diethyl phthalate 0.031527276 0.044442142 0.10680029 0.06557195 0.036087716 0.145475801 0.046364079 0.304848935 0.059038001 0.894526059 0.112529437 0.102808871 0.025954359 0.064034761 0.078118596 0.045623492 0.03059049 0.100909004 0.069897806 0.048923492 0.081151932 2.669400482 0.440011392 14.34592945
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol 0.006424836 0.005855914 0.038941097 0.009812558 0.005108909 0.047086589 0.006971954 0.043203088 0.013415484 0.15375849 0.013157142 0.01951291 0.008448916 0.004496004 0.012604306 0.003749394 0.002861585 0.017986992 0.003129164 0.00651661 0.012101337 0.355210365 0.060356629 1.728124769
7-deoxyloganetin 0.027936983 0.039931646 0.095878243 0.047702922 0.029385529 0.109126275 0.040573943 0.258146324 0.048223787 0.612977822 0.071991234 0.090136782 0.038044213 0.046590626 0.059564624 0.03999155 0.030613373 0.092312599 0.057183328 0.043875469 0.065477634 2.311250845 0.356367578 11.24921981
RI2735000 0.0076875 0.010766147 0.010519796 0.010278535 0.004744355 0.06023862 0.005719764 0.068697212 0.014891365 0.106457587 0.010814548 0.022016601 0.022530582 0.008472533 0.013230917 0.007035958 0.005604585 0.074343018 0.011838928 0.011526392 0.00276458 0.224839277 0.075037168 1.57640812
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 0.015377103 0.018454166 0.080255745 0.028043189 0.014992656 0.213177486 0.019126277 0.117122327 0.021657896 0.193012254 0.044490047 0.098532921 0.113679731 0.020078444 0.065217753 0.020970355 0.018975224 0.150553009 0.024625764 0.018283571 0.03190979 1.335480497 0.184737241 5.10500217
Metanephrine 0.012848353 0.020302474 0.038032809 0.01969946 0.019963518 0.048082353 0.017845162 0.119158491 0.025371185 0.223327969 0.029303368 0.032221425 0.022170505 0.016452802 0.019809591 0.021667286 0.012576228 0.053411918 0.02799837 0.021590219 0.030864085 1.266673295 0.161975722 6.877579415
[FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid 0.075635017 0.203344855 0.415015695 0.123040025 0.094178203 0.353395417 0.070552987 0.296293059 0.096234396 0.36570846 0.171579561 0.106476664 0.036964763 0.070395097 0.134730622 0.083492016 0.071833374 0.127784314 0.050017383 0.019542799 0.036146241 0.896350344 0.255803807 2.401719023
2,2'-Sulfinyldiacetic acid 0.0169082 0.031138543 0.010712799 0.02855591 0.003088579 0.096569176 0.018837467 0.280021648 0.023120653 0.076367503 0.055203628 0.071207338 0.000506832 0.021035033 0.002964617 0.000624019 0.000485531 0.002378459 0.035767444 0.034888841 0.003873648 3.044358043 0.577215111 19.86413989
[Similar to: 19(R)-hydroxy Prostaglandin F1?; ΔMass: -200.2321 Da] 0.003888915 0.005908429 0.024142901 0.005926308 0.005423305 0.012904259 0.006451283 0.076476992 0.009943173 0.093612558 0.014109937 0.01763448 0.00335863 0.00668833 0.006112274 0.005899175 0.003408729 0.016186994 0.00840734 0.010790445 0.007640007 0.575500164 0.0739526 2.673458374
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 0.003709925 0.003381716 0.006300099 0.002624088 0.002944701 0.007095252 0.004835828 0.043339391 0.003852187 0.113515341 0.005049333 0.012836103 0.003653422 0.004179674 0.001775579 0.003924383 0.00256175 0.008877558 0.003490846 0.003017977 0.002232133 0.089585629 0.072476665 1.313921124
2_7-Anhydro-alpha-N-acetylneuraminicacid 0.001134083 0.001386223 0.005681628 0.001390126 0.00129586 0.005967047 0.000885079 0.007292267 0.001209376 0.032677095 0.00128081 0.001633786 0.000965637 0.001912695 0.001437073 0.001172742 0.000892537 0.002459252 0.001326538 0.000974997 0.001714124 0.088323793 0.026271692 0.397397769
Dodecanedioicacid 0.013395991 0.013512172 0.056040642 0.0183054 0.009629664 0.034137723 0.012737145 0.091109455 0.014187782 0.215659273 0.032786134 0.037199402 0.038975168 0.012840511 0.068178116 0.012721853 0.009490254 0.039594189 0.015937971 0.008979464 0.014499755 0.303311889 0.079274851 2.941374404
(2S)-3-Hydroxy-1,2-propanediyl dibutanoate 0.010891043 0.018466198 0.034386759 0.017977431 0.013260331 0.035571559 0.011250433 0.082928438 0.019657835 0.280950216 0.022576659 0.028873945 0.016083442 0.011069433 0.014064091 0.01345121 0.015917808 0.031455926 0.015114587 0.012232138 0.026284894 0.756444826 0.105730398 1.098514813
3-Hydroxynonanoic acid 0.053425981 0.064079024 0.112759166 0.076918753 0.046279116 0.210529108 0.051441978 0.341804324 0.064417535 0.919848204 0.098071516 0.161948644 0.123376145 0.079127468 0.091200228 0.075626612 0.0445836 0.185944533 0.09339716 0.074932641 0.082698982 3.573050459 0.572159943 18.15749621
cartazolate 0.019442018 0.005377986 0.022758897 0.009641805 0.006935671 0.027993287 0.005239512 0.040934655 0.006038809 0.115648743 0.008772327 0.027575034 0.007182748 0.010104712 0.009264395 0.008174732 0.006183211 0.012024661 0.008564586 0.006171661 0.009475599 0.330184532 0.0468921 1.281112129
[FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid 0.029541014 0.042964057 0.091167903 0.068396079 0.043687422 0.098314097 0.019878271 0.232905567 0.022790925 0.25393163 0.033341159 0.050713512 0.024159047 0.066304661 0.058865425 0.049634424 0.032081072 0.071942646 0.031815556 0.012858355 0.022199375 1.034489684 0.218074237 2.198353882
proxan 0.003763422 0.00050828 0.001172944 0.000563099 0.006820779 0.036280011 0.003120355 0.002572674 0.000499751 0.018992019 0.00119616 0.00160858 0.007872946 0.001100226 0.000615228 0.003391039 0.005993408 0.018859647 0.00090852 0.003187111 0.00534492 0.699631767 0.122364131 4.340939609
N-Undecanoylglycine 0.169815946 0.352077907 0.635717044 0.37135541 0.275548042 0.726612526 0.360158538 2.964222425 0.512841622 7.06770212 0.654680984 0.709670086 0.136273971 0.474858984 0.359791302 0.470039609 0.301983121 0.950498166 0.424650527 0.315088942 1.008166864 24.76131374 4.176823796 144.1145567
Gabaculine 0.003748009 0.002933989 0.004590609 0.002447164 0.001494927 0.003129971 0.003256808 0.011531795 0.001095434 0.042739271 0.004266523 0.002609834 0.001703292 0.002067337 0.001533978 0.001166644 0.000948131 0.002970457 0.002387254 0.001729522 0.001780273 0.071392331 0.011295829 0.356301151
cis-2-Carboxycyclohexyl-acetic acid 0.017552616 0.02257134 0.092154768 0.026466122 0.022375863 0.096314218 0.019466702 0.135609462 0.0310087 0.515729055 0.036762639 0.090624354 0.132980203 0.023542004 0.029843176 0.018194331 0.012206301 0.199407285 0.031805568 0.018820392 0.036160189 1.595485507 0.343597607 10.3528568
2-Methyl-6-oxohepta-2_4-dienal 0.008405948 0.004383813 0.011585914 0.004824247 0.004862457 0.02114416 0.003486826 0.022857705 0.005778245 0.069491822 0.004086199 0.009090567 0.010640283 0.002848529 0.011746604 0.003414695 0.006052649 0.01632002 0.0045188 0.003534329 0.004545061 0.298975466 0.058834158 1.293099832
imolamine 0.00176812 0.002017399 0.005327441 0.004141594 0.001941415 0.019511165 0.002335298 0.011640077 0.004315843 0.048796948 0.00493708 0.014322643 0.004460652 0.004370994 0.01086727 0.003964917 0.002158434 0.005878726 0.002402184 0.006388241 0.002648938 0.311361077 0.017543075 0.780758868
Balfourodinine 0.003529446 0.004373671 0.008167142 0.007024296 0.001544903 0.008692248 0.002648636 0.019648919 0.006627792 0.024410346 0.005064561 0.008817567 0.004609863 0.003287578 0.006734612 0.001122812 0.001273195 0.005660385 0.006994417 0.003191533 0.004830021 0.122456062 0.017951643 1.015340033
Ethanal tetramer 0.001041753 0.00049751 0.003452855 0.001696239 0.001413997 0.003264988 0.000752714 0.009665947 0.002493754 0.021949248 0.002384421 0.002522048 0.001556428 0.001878717 0.004246662 0.001600215 0.001413421 0.004119651 0.001306128 0.002344527 0.003596875 0.179441027 0.01100935 0.868784558
(1S,2S,3R,6S,1'S,2'S,3'R,6'S)-6,6'-Iminobis[4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol] 0.00676014 0.005518602 0.015938182 0.004812742 0.005880889 0.029070457 0.004627302 0.031762468 0.005609943 0.082352407 0.007891517 0.01730276 0.024620721 0.006899869 0.020839853 0.005485799 0.00641185 0.030168308 0.009790502 0.008421862 0.007483047 0.370555146 0.054567433 1.808195641
zinniol 0.008901376 0.010084101 0.015144487 0.010983482 0.006265681 0.007773212 0.007007355 0.048650827 0.006311677 0.248763178 0.010396718 0.014342946 0.004905422 0.015878151 0.013081691 0.008606259 0.01254802 0.032407626 0.011210875 0.022341212 0.025632208 0.942374691 0.102298392 7.387784663
MFCD00153469 0.033431182 0.061825862 0.105885127 0.068220518 0.051822335 0.13215448 0.067119111 0.744909635 0.088410877 1.236425219 0.133467291 0.120773858 0.028781624 0.090711551 0.06567053 0.091587542 0.051828473 0.171490009 0.074890354 0.049953232 0.183333349 3.37880255 0.81017306 22.99985172
[Similar to: Sorbitan monopalmitate; ΔMass: -274.2516 Da] 0.051642136 0.048566127 0.201968833 0.074196921 0.056446911 0.210914054 0.05599482 0.250539972 0.058829394 0.938478943 0.093714227 0.166098194 0.150211912 0.068381987 0.126931028 0.064312859 0.039515159 0.214259376 0.090383295 0.061020892 0.078064358 3.366649818 0.622329153 22.55829854
Dimethyl (3-oxocyclohexyl)malonate 0.013164406 0.016431098 0.094850209 0.018626134 0.014860582 0.038702269 0.021004716 0.163900239 0.034136044 0.29915211 0.029944771 0.061067974 0.046477316 0.02485262 0.013915738 0.01782373 0.018352698 0.039296889 0.036437138 0.015024713 0.026560796 1.15768623 0.156330146 4.181065422
n-Butyl lactate 0.026380198 0.023630734 0.047579434 0.025006053 0.011307447 0.04921494 0.012802898 0.073547628 0.018351133 0.327900399 0.029380111 0.047504427 0.077097554 0.016900544 0.027425746 0.018821113 0.010771969 0.071644055 0.02061858 0.019642167 0.02893868 1.403435561 0.232472993 4.800128284
4-Nitroacetophenone 0.007002081 0.004733088 0.006650929 0.005013521 0.003114697 0.010697307 0.005352985 0.026387794 0.004085096 0.109153856 0.004080399 0.004156788 0.00321075 0.00521844 0.00333232 0.003626432 0.003049915 0.006070458 0.006195709 0.003803617 0.003611086 0.155544201 0.035798157 0.75940169
3-Methoxy-4-hydroxyphenylethyleneglycol 0.022445392 0.009381282 0.022328341 0.008059832 0.005186103 0.058797493 0.012194018 0.036600727 0.011798691 0.083187103 0.009763551 0.024912112 0.030159956 0.009908715 0.015080041 0.00659853 0.004666588 0.035790001 0.011752452 0.015814343 0.01279089 0.91055631 0.080102915 2.505770695
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 0.005179145 0.006590177 0.016663023 0.005839877 0.004562061 0.034064364 0.004221035 0.032554264 0.008178072 0.077901498 0.007399508 0.011581151 0.012024268 0.008028666 0.019141783 0.005043584 0.004724357 0.014718433 0.007473712 0.004171607 0.009274797 0.335921317 0.065956863 1.654601003
L-Hypoglycin 0.000960035 0.001279839 0.003155823 0.000831149 0.001477333 0.005123587 0.000473394 0.009543063 0.001663138 0.021496327 0.003132645 0.001845289 0.001596238 0.001144457 0.001071949 0.001385044 0.000886056 0.002324699 0.001301704 0.001174525 0.001475988 0.114575591 0.010413422 0.424779304
5-Hydroxyconiferylalcohol 0.003642534 0.004368569 0.016865629 0.003827653 0.003837075 0.011782282 0.00326322 0.045399673 0.002623111 0.075307164 0.007228841 0.029487618 0.004269729 0.006165912 0.003604257 0.003374873 0.002575369 0.057934567 0.004963145 0.003907679 0.007636539 0.220187618 0.03430296 1.387812064
2_5_6-Trihydroxy-5_6-dihydroquinoline 0.004621304 0.002075778 0.00299737 0.011036473 0.001695466 0.005565698 0.002518914 0.014872524 0.002162628 0.036105687 0.002525274 0.002218365 0.004194895 0.026857336 0.006826467 0.026793685 0.004346925 0.008128247 0.001905317 0.001416337 0.001379469 0.207278073 0.020641763 0.561489709
4-Methoxyaniline 0.000760234 0.001695394 0.002208314 0.003747307 0.000727517 0.00085287 0.001976654 0.026574093 0.00043387 0.006713584 0.000284796 0.005848784 0.002605758 0.001196697 0.000418574 0.001037572 0.000235472 0.000675953 0.000340459 0.001481495 0.00111607 0.199757712 0.037704641 1.13308213
3-Amino-3-(4-hydroxyphenyl)propanoate 0.00666466 0.004613553 0.007099627 0.003977721 0.003825685 0.0082855 0.005480438 0.018070975 0.004550033 0.035297261 0.005734088 0.005469183 0.004411271 0.003077517 0.002656287 0.003182051 0.000818391 0.003214223 0.001810555 0.002147548 0.002138068 0.139385131 0.027975839 0.554487514
1-(4-Hydroxyphenyl)-2-aminoethanol 0.005795046 0.007033061 0.012756746 0.010039805 0.005305052 0.018938183 0.005655124 0.034965204 0.007709937 0.076586406 0.016013331 0.009825286 0.009418847 0.008547724 0.009075076 0.009684882 0.004586081 0.013603515 0.008148648 0.005266555 0.008469505 0.655725944 0.055306517 1.584151541
N8ONU3L3PG 0.033014767 0.040872022 0.078261658 0.049312302 0.043279902 0.129296505 0.039680941 0.169636125 0.048393396 0.479370087 0.06394974 0.068277294 0.032306071 0.041538909 0.047268383 0.058226886 0.030952161 0.109232023 0.071059992 0.055229031 0.074879746 2.395090418 0.442660083 17.98007446
Nicotinamide 0.00550045 0.004511255 0.006191223 0.007019088 0.002664347 0.008121696 0.005219246 0.021216548 0.003885496 0.039664164 0.007746663 0.006173031 0.003524953 0.002710192 0.00177639 0.003653345 0.002351541 0.005212549 0.004032047 0.003005378 0.003101015 1.409493458 0.262626357 0.865755368
Sesamex 0.068432886 0.081134392 0.180631772 0.098563132 0.090253767 0.248391164 0.093179638 0.559292792 0.106597624 1.945524016 0.116804288 0.143688328 0.060026141 0.096777259 0.089609485 0.077501832 0.093931227 0.186650354 0.111023431 0.093765656 0.118685672 6.048756081 0.981612153 23.78953487
2-Formylglutarate 0.012574315 0.005268688 0.007237417 0.0248094 0.002113164 0.007415575 0.00469865 0.008784419 0.002472578 0.011371371 0.003438013 0.002513485 0.003852931 0.004149783 0.005366818 0.007283849 0.004126136 0.004255525 0.002407676 0.000453942 0.000883063 0.13262453 0.018900188 0.23381676
Pantetheine 0.046330604 0.024654722 0.022431247 0.024177147 0.011795505 0.021427773 0.012729584 0.022166129 0.007604584 0.066620042 0.007444134 0.007079765 0.011914231 0.004822919 0.005717396 0.007016447 0.00569545 0.007197158 0.005019072 0.00157419 0.002795986 0.155659089 0.027087319 0.169911032
Tiglylcarnitine 0.033017075 0.040872671 0.078264559 0.049316491 0.043279979 0.125867917 0.039682552 0.169645462 0.048394131 0.47939065 0.063950881 0.068279255 0.032307541 0.041543128 0.047267674 0.058234437 0.030950387 0.109451611 0.071067152 0.055236224 0.07488309 2.395095048 0.442687525 17.9809092
PG(16:1(9Z)/18:1(9Z)) 0.012623819 0.007539341 0.005380389 0.012460376 0.00760734 0.007039248 0.005709683 0.008412511 0.00432482 0.011736882 0.002814382 0.004490099 0.017143174 0.00898628 0.008749199 0.010433509 0.007655359 0.004605287 0.006719746 0.003301609 0.002820393 0.0284653 0.005294166 0.174505321
1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 0.036462865 0.009423373 0.008398652 0.020969712 0.011576241 0.008595573 0.012471104 0.005912176 0.009956985 0.003303439 0.005604829 0.006670248 0.037367794 0.024400624 0.016624803 0.013125559 0.011711225 0.004235178 0.011265361 0.005288637 0.002823093 0.009543736 0.004033869 0.044250657
1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) 0.013081792 0.022372874 0.018453522 0.017455766 0.020424273 0.017673396 0.029354701 0.04342919 0.02523367 0.015503269 0.006358771 0.025006902 0.037537592 0.020914709 0.019071398 0.023064671 0.022006204 0.015107236 0.026160481 0.013523458 0.016726665 0.01305145 0.024929343 0.06079608
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion 0.003512755 0.004653701 0.00875625 0.005529697 0.004636907 0.010478271 0.003973671 0.019756584 0.005934335 0.028174284 0.006695926 0.007857346 0.004757896 0.007410791 0.005283976 0.005120864 0.003272437 0.013349772 0.007945974 0.003442205 0.008376571 0.194817279 0.050682619 0.815548501
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 0.012907927 0.021275171 0.014642495 0.016645581 0.018184257 0.017081488 0.025230348 0.036319839 0.028415286 0.008606462 0.028723339 0.027570395 0.037443836 0.01982864 0.016439358 0.021121179 0.015963139 0.01498596 0.027531231 0.013620722 0.014854514 0.013261385 0.032960223 0.059713312
Pantothenol 0.005425286 0.000610576 0.003122593 0.000958082 0.001908039 0.005988109 0.001942912 0.031719745 0.00098423 0.07303492 0.002581796 0.002606195 0.001017724 0.003500802 0.002360207 0.004564671 0.001484151 0.007021918 0.004199794 0.002181079 0.002522588 0.088774165 0.043347582 0.423952676
5'-Methylthioadenosine 0.004320014 0.003456635 0.006100284 0.004298768 0.002897438 0.006990015 0.002577808 0.014080119 0.002195806 0.021375012 0.001861066 0.002780894 0.002804991 0.002953976 0.002353157 0.001593742 0.002033742 0.002400388 0.002181437 0.001214164 0.001365776 0.06813677 0.019767839 0.235137196
Thymidine 0.022189056 0.010922734 0.009390545 0.016927725 0.004949106 0.015717017 0.010888216 0.051134457 0.007776648 0.170081882 0.006645577 0.01220812 0.009008132 0.012391758 0.007153287 0.018541909 0.008023376 0.013864459 0.011625667 0.004791275 0.005270812 0.480141576 0.084550394 0.64969541
Oleic acid-d17 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25
8-Amino-7-oxononanoate 0.107584358 0.125681145 0.197129379 0.109021552 0.117107455 0.467574979 0.147941444 0.951051797 0.110621756 3.442209664 0.192847232 0.23908924 0.034315532 0.157349979 0.101548838 0.201253132 0.120653071 0.172648664 0.139992578 0.175381875 0.192046574 14.18747723 2.293432243 57.92798206
[Similar to: (2-{[(1S,11aS)-7-(1,3-Benzodioxol-5-yl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid; ΔMass: -270.1054 Da] 0.507684018 0.657045162 1.528060263 0.74634653 0.72751668 1.952608022 0.710481383 4.499089234 0.800969154 12.67411428 1.100582841 1.388555347 0.499226305 0.665949112 0.722154686 0.708264493 0.610087109 1.798388017 0.647817391 0.771214096 1.13395794 61.82944721 9.373666189 309.0173872
[Similar to: Uridine; ΔMass: 0.0981 Da] 0.088220826 0.110282934 0.240695273 0.121120464 0.102810846 0.414624309 0.086183343 0.650687821 0.17054231 1.557164416 0.24833662 0.301369031 0.107251371 0.110057876 0.143668833 0.148652706 0.114288819 0.314874872 0.143579642 0.048566565 0.252230947 8.043094789 0.977514208 48.45462367
Mesaconic acid 0.382065536 0.337065743 0.65159909 0.371700761 0.233574196 0.84528635 0.283151245 1.368792976 0.27300459 4.444376973 0.338232599 0.46583012 0.250284281 0.321730342 0.261520457 0.260354632 0.240979515 0.643173503 0.267655042 0.208589492 0.316261425 16.10571013 2.458865736 58.3694593
Undecanedioic acid 0.049016752 0.064232557 0.061947879 0.061196515 0.033051975 0.199656999 0.031451928 0.271242527 0.040923315 1.201543438 0.079532597 0.074775725 0.025588164 0.059668984 0.039106753 0.062157664 0.048196554 0.127601791 0.036583355 0.039683053 0.096074123 5.027701363 0.396260001 15.72927352
3,4-Dihydrocyclopenta(cd)pyrene 0.01982746 0.02241142 0.031113196 0.011647972 0.01863702 0.054392222 0.01298077 0.047558886 0.019277699 0.275501628 0.011851013 0.007111065 0.008364032 0.011294232 0.007422682 0.019046144 0.015945464 0.020265128 0.02467318 0.009369737 0.028698463 0.786065808 0.18312186 5.918504438
(1S_3R_4S)-3_4-Dihydroxycyclohexane-1-carboxylate 0.244669541 0.202662518 0.569623338 0.204909228 0.176940161 0.763145401 0.201710654 1.002311537 0.282047851 3.686735036 0.259634978 0.467211954 0.697052257 0.24198521 0.317566195 0.178522161 0.168752888 0.664541252 0.203475469 0.184034449 0.283304372 15.21967465 2.216213956 66.29953569
2-Hydroxymethylserine 1.380238191 1.44610321 0.961440043 1.250346543 0.428706848 1.523708563 2.266363815 11.42402221 2.177019525 32.02451661 1.862685378 2.622400931 0.332188081 0.428491058 0.208750744 0.173382856 0.115253926 0.332505338 1.195449304 0.97528206 0.501338527 103.7165523 16.54609463 177.3644494
Allopurinol 29.46469423 26.64462948 46.28305174 44.40507584 22.12542603 62.77644215 29.01492991 154.2441955 19.95395731 372.0617665 30.44458125 35.49453943 19.47246443 26.83637932 18.74540362 32.17151705 19.53780255 37.15491272 24.81733935 14.81276445 22.30228055 1279.792921 261.8579952 2987.115455
Uridine 3.857619596 3.671928347 5.417811252 5.157215111 3.397168125 8.73736165 3.469877874 22.13493256 3.482342998 45.42870614 3.294727873 5.741975588 3.150920924 3.501926654 2.754145118 3.586156439 2.53457456 5.467279331 3.359798237 1.979806582 3.204081909 186.5544066 41.43642534 371.1158323
N2-Acetyl-L-aminoadipyl-delta-phosphate 0.053475786 0.059627233 0.122505154 0.085988475 0.071293181 0.189737819 0.054242666 0.502207588 0.066012442 1.048734151 0.071025476 0.132330629 0.048994814 0.073901945 0.057846702 0.072565408 0.049553848 0.12782855 0.077737919 0.045810126 0.088044474 4.541345715 1.011065217 8.835730905
2-AMINO-3,4-DIMETHYLIMIDAZO(4,5-F)QUINOLINE 0.021166052 0.021468927 0.036446226 0.023397803 0.02847122 0.065863342 0.006955093 0.056918714 0.029020207 0.68861361 0.03563657 0.045096614 0.005616926 0.014014133 0.025154901 0.021680933 0.010442959 0.067818633 0.023901084 0.046759805 0.021911434 1.234481891 0.088039779 12.08492764
3-Hydroxysebacic acid 0.039782138 0.038496834 0.073591137 0.039158072 0.023563939 0.088415241 0.043137585 0.163910989 0.044889108 0.397970202 0.052088955 0.054103377 0.035429788 0.034952469 0.036773235 0.021004604 0.01862124 0.050048319 0.042163916 0.027100365 0.035914781 1.784976003 0.219744763 4.31076768
Acetyl-L-carnitine 0.282567023 0.169419313 0.148196724 0.190643394 0.098030213 0.11178053 0.113830582 0.042685357 0.051849853 0.033829959 0.040551969 0.029896039 0.27613932 0.160174808 0.071206859 0.174729609 0.208377934 0.077278396 0.036589082 0.017599101 0.021948152 0.056164438 0.065020654 0.007053457
Hexanoylglycine 0.108770674 0.051467326 0.022463943 0.082450453 0.05788866 0.059435399 0.086736867 0.021802304 0.031477495 0.033985641 0.061325576 0.021343904 0.105756604 0.087004954 0.054452469 0.111282903 0.073677896 0.049144239 0.037387485 0.011488538 0.046585901 0.023829741 0.061994925 0.035549933
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxy-2-propanyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate 0.546391063 1.013215318 0.260074407 0.265162867 0.781872186 0.164580453 1.423261464 0.076912441 0.735061644 0.023089673 0.769135476 0.370426291 2.309637237 0.623832292 0.319592635 0.511015568 1.087023623 0.157137518 0.683603125 0.221674276 0.431981183 0.005545091 0.118282878 0.002404079
[Similar to: Docosahexaenoic acid; ΔMass: 197.0464 Da] 0.984759777 0.968433928 0.260362425 0.423191202 0.730932399 0.210166195 1.145003402 0.087469789 0.474553646 0.037536017 0.409414137 0.315596037 2.48955604 0.800065453 0.40320155 0.674133989 1.367413468 0.290485724 0.60676735 0.200945174 0.429753989 0.020932127 0.20437128 0.004113685
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 0.71846294 1.0867771 0.29139497 0.388006816 0.82472377 0.191514478 1.656732886 0.136687016 0.696040515 0.043249787 0.67175816 0.453031466 2.188620536 0.751324701 0.402130355 0.647657669 1.264777257 0.282273839 0.715246749 0.236052902 0.727543942 0.018352396 0.233008551 0.006381078
O-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-Docosapentaenoyloxy]-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine 0.617468876 0.168367186 0.045740927 0.254662474 0.102473134 0.010503247 0.321577173 0.018306716 0.098651489 0.002546014 0.025654484 0.053332639 0.321677801 0.109704347 0.080721582 0.099753609 0.191421607 0.02729857 0.074511245 0.028926095 0.02193464 0.002006585 0.002012142 0.001232581
O-[{(2R)-3-(Docosanoyloxy)-2-[(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 0.022093681 0.010628682 0.001072704 0.026060121 0.003469897 0.001521918 0.036955605 0.001412471 0.006690642 0.000701658 0.002849151 0.004189592 0.013126492 0.009209037 0.005805485 0.006574168 0.011886939 0.001222896 0.003281235 0.000519015 0.002691314 0.001968856 0.001914355 0.001236887
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctadecanoate 0.301313866 0.135559666 0.035113073 0.144933905 0.10014342 0.035879562 0.267803186 0.018020208 0.094166209 0.001911813 0.099834685 0.051477348 0.235588773 0.106796388 0.104474629 0.120190189 0.179513709 0.026718809 0.005895334 0.030751774 0.029232638 0.002010095 0.008027684 0.001245561
O-(Hydroxy{(2R)-3-[(11Z,14Z)-11,14-icosadienoyloxy]-2-[(15Z)-15-tetracosenoyloxy]propoxy}phosphoryl)-L-serine 0.010486152 0.009920246 0.001635307 0.008597704 0.010505365 0.002234737 0.019391489 0.001481649 0.009485161 0.000685308 0.006095674 0.00580279 0.020532964 0.008795952 0.006237612 0.013342243 0.015949273 0.003374933 0.006755881 0.002827412 0.005290954 0.002169748 0.0019877 0.001254438
alpha-L-Arabinose 2.018019849 1.059693619 0.483885128 1.765944081 0.466107375 0.44411276 2.676188621 1.52844327 0.948073454 0.508605525 0.815630248 0.885865542 1.107209468 0.519164966 0.240120664 0.479214436 0.503346336 0.269469907 0.851068423 0.292656328 0.615741378 1.140234314 1.518413656 0.243428007
O-[{(2R)-2-(Docosanoyloxy)-3-[(11Z)-11-icosenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 0.018522494 0.027040928 0.004538463 0.017658776 0.023240701 0.005357116 0.084701815 0.005273124 0.043069969 0.000720559 0.017069739 0.013512795 0.057491495 0.02950043 0.016230335 0.046372207 0.046919772 0.00988517 0.027443459 0.008883927 0.009369251 0.0023143 0.0022659 0.001391576
Adipic acid 5.531511352 2.18903418 0.863632646 4.363241856 1.004373924 1.050462158 3.09243178 1.1708987 1.015118272 0.739953477 1.074177371 0.764781386 2.884655359 1.295817423 0.778692095 1.279671323 1.340879559 1.170604841 0.965881719 0.264858183 1.583431646 0.998192457 1.283535719 0.929852375
Sedoheptulose 0.689449279 0.372853907 0.202029297 0.59736788 0.203604649 0.107056011 0.943831983 0.531333895 0.382516395 0.219975007 0.357592147 0.350630475 0.51845315 0.287431937 0.131618507 0.19701899 0.290366524 0.147233595 0.389132739 0.14986901 0.368083789 0.632473198 0.64013698 0.135091354
Diethyl phosphate 0.037535561 0.009232144 0.010479985 0.007381745 0.013098435 0.01268671 0.032108463 0.010392522 0.013167734 0.008923883 0.01302869 0.014648149 0.009197438 0.008855003 0.007418088 0.022648966 0.02609749 0.020377938 0.021971646 0.004128542 0.013990983 0.02162581 0.01717661 0.011502981
(R)(-)-Allantoin 1.688044409 0.677347979 0.502613667 0.994572335 0.326065668 0.703243444 0.791379158 0.933088364 0.427124971 0.503326766 0.379583812 0.37644458 0.644134977 0.702978537 0.340370621 0.898028473 0.643997176 0.435330579 0.431440776 0.186675191 0.508912666 1.124484724 0.988290799 0.200182765
Phenylmethanesulfonylfluoride 0.005378382 0.004716376 0.021198105 0.006297746 0.00784471 0.024934662 0.003227173 0.043662054 0.002579878 0.021624417 0.00711059 0.007819377 0.002860113 0.01876503 0.003461041 0.004206088 0.005090062 0.013025009 0.007064414 0.001643309 0.009720336 0.044363635 0.018730178 0.012063698
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 0.064623199 0.044931996 0.032699607 0.059903793 0.022177727 0.027685454 0.01896797 0.012501753 0.006605405 0.010552592 0.013620169 0.009337354 0.060154276 0.036426242 0.009588683 0.01489446 0.043199066 0.025443019 0.008087225 0.004964889 0.008873567 0.026693077 0.019422881 0.002636093
2-(acetylamino)-4-(methylthio)butanoic acid 0.63963727 0.483456525 0.298726932 0.721819374 0.258869059 0.299919457 0.433577086 0.203531772 0.194884381 0.090309666 0.203527753 0.189224546 0.480359989 0.427610197 0.253961804 0.730632047 0.493802386 0.201335462 0.134884546 0.0551704 0.079601822 0.142009616 0.22632521 0.041033353
MFCD00020424 0.005130453 0.006089086 0.009985818 0.004916097 0.007514667 0.010064499 0.001534164 0.001162306 0.002259733 0.000917633 0.002961636 0.001886172 0.002526221 0.005426276 0.005066203 0.002733468 0.010181056 0.011792871 0.001124445 0.000468705 0.001513823 0.00181857 0.001583066 0.001518014
1-Oleoyl-2-hydroxy-sn-glycero-3-PE 1.523429656 2.808103245 0.462007647 0.752391308 1.430403114 0.407013438 3.051318572 0.139299445 2.428024269 0.074855217 1.271333772 0.687364955 7.701755661 1.524779127 1.298468235 1.211688798 2.398326277 1.112395873 1.686189664 0.498535707 1.941346482 0.035454345 0.428713929 0.010768284
[Similar to: (+/-)-CP 47,497-C8-Homolog; ΔMass: 197.0464 Da] 0.452881018 0.765120813 0.211122242 0.225328611 0.547257246 0.137944317 0.979738384 0.05716773 0.567645542 0.018779258 0.562848732 0.292707828 1.878421318 0.523880758 0.441140092 0.349799762 0.693306867 0.263913482 0.480338323 0.138625696 0.449697046 0.003368941 0.088995161 0.000756538
[Similar to: Docosahexaenoic acid; ΔMass: 197.0463 Da] 0.804010252 0.69485018 0.178029807 0.314385414 0.449826812 0.127695779 0.746216869 0.047989595 0.362578404 0.016717162 0.275009657 0.162958869 1.876941988 0.636407109 0.536783453 0.473708673 0.879170498 0.24614796 0.396325011 0.122017426 0.383780871 0.017787923 0.115822394 0.00242
[Similar to: 11(Z)-Eicosenoic acid; ΔMass: 197.0462 Da] 0.126319004 0.187793965 0.071265585 0.049860618 0.140946248 0.050599926 0.24999826 0.011848309 0.199323539 0.003555177 0.18213025 0.072424227 0.950083913 0.121183585 0.198715461 0.092860746 0.177925047 0.180921325 0.181522326 0.062922342 0.157091965 0.001220302 0.048157524 0.000841494
[Similar to: trans-10-Heptadecenoic Acid; ΔMass: 233.0464 Da] 0.56396949 0.785464877 0.203511083 0.284470396 0.487825386 0.128512832 1.067056253 0.082842399 0.562468834 0.028340902 0.47142281 0.260246635 1.603660986 0.600614767 0.460243846 0.425049969 0.843349082 0.226913768 0.486360661 0.130251709 0.47514096 0.027873048 0.137607035 0.003654414
O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 0.020167966 0.01441991 0.001112585 0.004511221 0.002526051 0.001403097 0.013136382 0.001503496 0.008431879 0.000628622 0.001265658 0.001139589 0.015752277 0.005656638 0.014270545 0.005078037 0.006042485 0.001470316 0.005331867 0.000867736 0.002339728 0.002314781 0.002159248 0.001358863
Xanthine 37.74923214 24.50310336 19.58959237 27.29456809 13.78811706 18.79928082 35.7746889 22.59089331 12.08761393 9.500162469 15.86789303 12.49820817 26.3437007 23.15122937 11.26590656 25.5166623 24.0492971 11.28808816 16.48446297 4.367763271 14.2957269 19.67682509 23.36164376 6.574095425
[Similar to: Adrenic acid; ΔMass: 197.0465 Da] 0.038548565 0.067707504 0.020752255 0.020619951 0.053453895 0.009938654 0.065457365 0.004059786 0.043386542 0.002123658 0.050012938 0.022418011 0.113836982 0.038269078 0.035308961 0.020551586 0.070450129 0.020136201 0.030923377 0.0102829 0.037780599 0.003847886 0.00758365 0.000860513
[Similar to: 5,7-dimethyl-2-[(3-nitro-2-pyridyl)thio][1,2,4]triazolo[1,5-a]pyrimidine; ΔMass: -46.1438 Da] 0.001555424 0.001392061 0.002368908 0.001542577 0.005581562 0.002815301 0.006852672 0.022178641 0.001752953 0.004172314 0.002732381 0.009940778 0.002991981 0.003608701 0.005682341 0.006022891 0.011769597 0.018491364 0.007103763 0.00924501 0.006784521 0.013785184 0.006860116 0.004031756
5-[(2E,17E)-19-Hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2(5H)-furanone 0.022302355 0.029131371 0.00982878 0.018107163 0.030304588 0.00569459 0.027823007 0.011498763 0.017513495 0.003382327 0.018315025 0.006649183 0.074617294 0.018189699 0.013567026 0.012720846 0.028511642 0.014559026 0.016298154 0.004039274 0.014225833 0.001213721 0.002649071 0.000744057
[Similar to: trans-10-Heptadecenoic Acid; ΔMass: 233.0465 Da] 0.047994427 0.065992444 0.017511 0.025788725 0.050707649 0.009900765 0.079640204 0.003666233 0.036776283 0.002555644 0.039560351 0.020543549 0.11719324 0.0463978 0.034027972 0.030291827 0.064005387 0.01548751 0.036222948 0.010577184 0.035453685 0.029563429 0.006994839 0.003993819
1-Palmitoyl-2-hydroxy-sn-glycero-3-PE 0.140554704 0.127925774 0.040978233 0.067071181 0.065646384 0.024797419 0.131861474 0.004798857 0.094494284 0.003665163 0.069487548 0.020779008 0.388928199 0.068202011 0.06425721 0.068346818 0.113807525 0.055779881 0.060855343 0.016787561 0.057560031 0.002294717 0.028642131 0.001578339
1-Stearoyl-2-hydroxy-sn-glycero-3-PE 0.170274658 0.117431144 0.023382433 0.083711226 0.062292378 0.017106856 0.106886037 0.00394573 0.036053839 0.000418617 0.062330818 0.01584473 0.370522725 0.06040603 0.04468174 0.089695947 0.120239106 0.022348581 0.030851628 0.010255467 0.024844496 0.00116166 0.005341481 0.000810901
4-chloro-1H-indazol-3-amine 0.826141792 0.282473186 0.178370662 0.485207674 0.209176653 0.242360493 0.570108603 0.370742289 0.239674203 0.128066892 0.234199037 0.239088534 0.399432283 0.295619673 0.134572841 0.288991919 0.294144562 0.114349375 0.261416222 0.116520429 0.228806432 0.236664096 0.422191696 0.066246706
1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-l-serine 0.016660682 0.024828388 0.002000063 0.017761385 0.011880178 0.002253362 0.033411092 0.002787544 0.022848415 0.001265789 0.004865257 0.002269652 0.077931468 0.0166248 0.012572187 0.023939187 0.025597768 0.002201916 0.014707543 0.002074003 0.004651473 0.003541838 0.0041718 0.002699602
gamma-thiomethyl glutamate 0.071492876 0.069757336 0.061314175 0.09499703 0.066916716 0.061925938 0.09570744 0.131667408 0.046024072 0.016832596 0.049230858 0.049520458 0.242500068 0.095801714 0.038213669 0.059200581 0.072534044 0.04863879 0.092729853 0.023721553 0.061254188 0.14872918 0.170550133 0.032075531
Xanthosine 0.206904298 0.170676145 0.167341705 0.140161904 0.077675078 0.120010718 0.144208939 0.054075002 0.046848222 0.039243133 0.070871716 0.030133131 0.172099844 0.179831527 0.066295346 0.195170965 0.218753414 0.070563295 0.082288801 0.027643631 0.036417957 0.062980672 0.070128927 0.022199222
ETHYL PROPYL DISULFIDE 0.767060525 0.40832312 0.193068584 0.6391911 0.24590995 0.268943121 0.811087221 0.544310657 0.353345511 0.225136442 0.314023518 0.321867142 0.500814137 0.346064943 0.152984117 0.271728058 0.404631605 0.149721937 0.03350414 0.140277587 0.34121175 0.499880751 0.567288971 0.138159843
3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)-1,2-propanedione 0.015131069 0.027139738 0.022511906 0.030989998 0.04487055 0.048682131 0.060937083 0.010336734 0.007210793 0.003508543 0.036399413 0.03913067 0.090311485 0.046339042 0.039329585 0.048203274 0.023106609 0.056153821 0.054563228 0.016677551 0.084969765 0.063439719 0.067401122 0.017977548
glycyclamide 0.035379631 0.016876596 0.019903379 0.016421818 0.010663514 0.012564109 0.008415541 0.002613731 0.002106524 0.000986618 0.003233566 0.002087937 0.010506958 0.003906634 0.007470104 0.242678011 0.027350182 0.00496611 0.002622525 0.001204678 0.00362521 0.003119908 0.003351476 0.002373161
D-Arabitol 0.686825502 0.5143886 0.359305093 0.432781688 0.449664502 0.439706042 0.823959503 0.476873935 0.335900572 0.413886454 0.386928938 0.341308492 0.669921656 0.616820195 0.292281427 0.498342995 0.540869373 0.328802723 0.365174296 0.169905573 0.545549555 0.571466047 0.52661819 0.274298395
Fasoracetam 0.021572526 0.018722966 0.020060366 0.012149188 0.023568363 0.02254603 0.016080939 0.011310496 0.007955397 0.020843751 0.010139964 0.009142049 0.021649427 0.018936904 0.007490675 0.013203311 0.025411051 0.011092956 0.019034322 0.003047097 0.010499105 0.014767332 0.015598365 0.007087414
5836 53.56774488 27.01819638 13.5482613 40.71395034 14.57584988 15.737202 50.98865985 34.3806816 22.93851594 13.94736604 20.88627798 21.68811131 35.33210179 19.56241117 8.979606375 18.37220847 23.68767905 9.953114221 26.2151376 9.636398735 21.15521384 35.49346093 38.29781909 7.230836863
N-(6-Aminohexanoyl)-6-aminohexanoate 0.076107885 0.094623531 0.099791993 0.044920135 0.07814348 0.132395371 0.018740704 0.017391159 0.010391107 0.012869981 0.034811588 0.017179431 0.026133776 0.033970982 0.027431328 0.04319776 0.095942034 0.054938064 0.014104694 0.001531905 0.016532501 0.006225344 0.025527774 0.007736667
[Similar to: 5,7-dimethyl-2-[(3-nitro-2-pyridyl)thio][1,2,4]triazolo[1,5-a]pyrimidine; ΔMass: -45.2288 Da] 0.126062814 0.106542396 0.095033469 0.111095027 0.170933658 0.221743332 0.178720893 0.132999425 0.110863651 0.070084942 0.186650029 0.109200557 0.23368604 0.120759366 0.16607002 0.164762648 0.220125181 0.230463054 0.16227387 0.091820373 0.217447944 0.256325956 0.341626779 0.142082139
3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate 0.036001243 0.020246927 0.0218732 0.009833585 0.017812374 0.022516468 0.007404447 0.001229749 0.001587601 0.000830261 0.004661808 0.00163142 0.009768466 0.005872594 0.002933434 0.019112003 0.028718859 0.00827891 0.002491632 0.00057999 0.001737078 0.001891753 0.00175569 0.000976191
O-{Hydroxy[2-hydroxy-3-(stearoyloxy)propoxy]phosphoryl}serine 0.215543081 0.277937403 0.024152135 0.110246966 0.094858461 0.018955515 0.151236885 0.005094981 0.067434106 0.00088646 0.089166739 0.017189415 0.324874582 0.057077037 0.056747533 0.084219399 0.090438252 0.012799256 0.031937257 0.00794555 0.017253928 0.003290666 0.002833976 0.001594954
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid 0.432138055 0.222694766 0.107234803 0.327209369 0.114561059 0.029353974 0.414252771 0.015565817 0.180659872 0.108776552 0.038510758 0.042526089 0.26699278 0.164874716 0.016483577 0.144285769 0.040307654 0.074298637 0.055385765 0.074566583 0.152690741 0.274058098 0.126106708 0.005852012
1-Deoxy-L-mannitol 0.180270171 0.153492921 0.088970022 0.123030965 0.120283164 0.140602557 0.194308366 0.124560485 0.143510574 0.048986103 0.106321736 0.104512956 0.12892143 0.170494815 0.085876481 0.155726304 0.134232698 0.106938276 0.13265032 0.057986127 0.292778382 0.182660248 0.184629771 0.116367772
Leucyltyrosine 0.01176278 0.02577636 0.036612154 0.015244238 0.026421263 0.032273088 0.011624107 0.005633698 0.004617705 0.00436818 0.01019267 0.004182461 0.025805543 0.034091878 0.022954111 0.022871383 0.05265357 0.027585015 0.004411733 0.00203284 0.001497152 0.005385806 0.0121536 0.002366737
Troxipide 0.018756424 0.020947503 0.016563111 0.015480631 0.026466079 0.023721695 0.011052452 0.004986313 0.004443394 0.002767528 0.010629621 0.003959725 0.026445428 0.013278398 0.008084849 0.013802099 0.024037042 0.010394566 0.004420856 0.000483393 0.001442916 0.001445385 0.011926886 0.000928501
Leu-Val 0.136002221 0.115203972 0.122482037 0.081884348 0.086206483 0.118660724 0.065096052 0.03220558 0.027952764 0.019383252 0.058878041 0.028510154 0.085124833 0.083387348 0.060816328 0.137072087 0.156661275 0.068782945 0.030383342 0.004000792 0.033599714 0.017375058 0.0384809 0.020297053
D-(+)-Tryptophan 1.097165555 0.782759111 0.541461785 1.120518985 0.647305375 0.670694016 0.961053308 0.579423235 0.398380675 0.237245301 0.397648817 0.383886431 0.907154544 0.942334359 0.455947785 1.080521304 0.989463541 0.363595589 0.461788661 0.106058666 0.218144233 0.502313656 0.557839753 0.184731788
2-(beta-D-Glucosyl)-sn-glycerol 0.102091379 0.041704648 0.046671103 0.109612707 0.049460587 0.066089474 0.041383368 0.030349179 0.025058581 0.015325975 0.018078994 0.021745824 0.185234187 0.096234003 0.033547888 0.10111368 0.111853449 0.055925298 0.031341121 0.00891764 0.024311224 0.035314968 0.040390678 0.007932874
4-Imidazolone-5-propanoate 0.064653698 0.066127606 0.03533414 0.040752717 0.040430246 0.057111443 0.121677331 0.080150622 0.055209826 0.032820944 0.058310907 0.044192869 0.046319725 0.034578373 0.014865231 0.026848108 0.040671077 0.0125574 0.035619913 0.016260124 0.041467903 0.041785219 0.076525544 0.011595438
DL-Phenylalanine-6C13 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25
L-Phenylalanine 2.637841949 1.817576192 1.262459608 2.681748817 1.235250796 1.420907879 1.591365325 0.86511963 0.743793791 0.472787106 0.720524946 0.597749233 1.678149117 1.872958942 1.048254919 1.875147919 1.632497772 0.698419203 0.590725188 0.168419767 0.335617807 0.811385777 0.749692884 0.235754278
(17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione 0.006795988 0.008940868 0.008790263 0.009133048 0.00830776 0.009097345 0.007674124 0.006964522 0.008977065 0.00618419 0.011429876 0.009951471 0.006596469 0.009017372 0.007041343 0.006780781 0.007444527 0.007266841 0.008661718 0.00436087 0.009781089 0.004731051 0.006551047 0.009088443
Clostebol acetate 0.25226744 0.271801168 0.301370219 0.258990987 0.296165539 0.317065012 0.263509639 0.250339125 0.296046684 0.285976313 0.322908953 0.305145432 0.252808499 0.274865404 0.309188739 0.274000595 0.288926722 0.294155846 0.314722966 0.313594909 0.305526085 0.242289447 0.239542281 0.316752453
8-Azaadenosine 0.021459818 0.018980469 0.019530023 0.021232924 0.017963952 0.025732698 0.022273608 0.015961993 0.019717434 0.021072811 0.021863334 0.013484233 0.019830996 0.021037633 0.004422455 0.014837115 0.017595444 0.023588939 0.01917554 0.013387868 0.013518405 0.00820499 0.008297367 0.009495081
Patellamide C 0.002481477 0.003769765 0.005428562 0.002638685 0.005030193 0.003933315 0.001934568 0.003285259 0.005991022 0.005351596 0.004835423 0.007282785 0.002226911 0.003282802 0.005165128 0.003340064 0.002626959 0.002926714 0.006220899 0.010874106 0.002246445 0.002211999 0.002135738 0.00644212
L-Serine, anhydride with 5′-adenylic acid (1:1) 0.035174318 0.039250189 0.053367163 0.0337054 0.046628308 0.047913075 0.039351967 0.039300842 0.023891134 0.019508817 0.057403631 0.053655641 0.019380348 0.036355866 0.038662325 0.024134974 0.052629562 0.049980256 0.023943874 0.04769009 0.052440011 0.041459762 0.045583269 0.051234454
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 0.056029077 0.053700086 0.061686749 0.051879234 0.063459767 0.070676926 0.064816446 0.064931012 0.063639631 0.051221957 0.073418497 0.076109496 0.074560217 0.06761792 0.065005633 0.078042911 0.082156258 0.081807512 0.076500157 0.06755649 0.130832249 0.076684188 0.087463212 0.0411893
Casodex 0.018653403 0.016873336 0.016214093 0.014866612 0.019394202 0.00655483 0.029721846 0.02317345 0.015969325 0.009698235 0.021231619 0.016630506 0.035498902 0.031176227 0.018227919 0.02129815 0.035755261 0.027877563 0.02087637 0.001918494 0.026095769 0.039090073 0.013815188 0.027208139
Guanosine 0.153576361 0.117241146 0.053183825 0.116432598 0.061494778 0.049782018 0.254437082 0.186752335 0.13443317 0.071231761 0.144051421 0.1222192 0.089908547 0.037421307 0.017612068 0.015185222 0.025571614 0.026800672 0.134299285 0.067370128 0.092747715 0.133325247 0.213532293 0.021591688
Ala-Tyr(Alanyltyrosine) 0.012794905 0.017294768 0.013188784 0.009084529 0.008658268 0.010950895 0.006074196 0.001729131 0.002702628 0.002262538 0.005935638 0.001735611 0.006369822 0.006849502 0.006585567 0.006760915 0.01111008 0.013885838 0.003435152 0.000740949 0.001359693 0.001237215 0.00693536 0.000868641
N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysine 0.009225507 0.006998807 0.005833892 0.008870657 0.005563362 0.005928721 0.00384594 0.002092321 0.003188487 0.001275182 0.003006809 0.002007455 0.003642166 0.006394065 0.005674845 0.008767396 0.00654861 0.002329491 0.001442058 0.000664211 0.002135985 0.002066555 0.001884276 0.001393453
N-Acetyl-beta-D-galactosamine 0.239608589 0.175557625 0.09703962 0.177638989 0.079152351 0.093310684 0.125773556 0.07137979 0.049016069 0.030294478 0.053185563 0.048514169 0.200602531 0.112142437 0.063280601 0.121642877 0.140919861 0.046801573 0.037278376 0.015531474 0.025087335 0.049684065 0.091316899 0.006671649
Terephthalic acid 0.495455463 0.243177754 0.206740178 0.338338037 0.375116961 1.378898256 0.444207006 0.314241877 0.260876285 0.190017872 0.32210152 1.368679113 0.475555771 0.471230787 0.276103988 0.407751902 0.506890317 0.347048168 0.36540955 0.160834225 0.582151734 0.480106598 0.568117024 0.333737875
Pantothenicacid(VitaminB5) 1.166404697 0.842500894 0.438425347 0.720978076 0.313055648 0.561855596 1.49049484 0.679522889 0.361336543 0.265797421 0.603015585 0.326801431 0.388341625 0.47974598 0.187811019 0.337913145 0.466084731 0.178411174 0.4048862 0.143593205 0.364425492 0.470476187 0.442615559 0.131914682
(+)-Gallocatechin 0.06174987 0.05864147 0.050357902 0.057612195 0.05445391 0.069306786 0.086114276 0.067535405 0.048134381 0.03005062 0.060504861 0.048826102 0.05497172 0.09231851 0.056836077 0.080307496 0.027142098 0.070970908 0.076650994 0.033708998 0.090192446 0.077877881 0.04268861 0.054138949
3,5,7-Trihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexyl)-6-methoxy-4H-chromen-4-one 0.06174987 0.05864147 0.050357902 0.057612195 0.05445391 0.069306786 0.086114276 0.067535405 0.048134381 0.03005062 0.060504861 0.048826102 0.05497172 0.09231851 0.056836077 0.080307496 0.027142098 0.070970908 0.076650994 0.033708998 0.090192446 0.077877881 0.04268861 0.054138949
Fludorex 1.328850396 1.450397691 1.342935202 1.382890416 1.55218326 1.768576679 2.322407098 1.82957126 1.423277098 0.790918145 1.681025508 1.415289997 2.105302897 2.251127027 1.471051868 2.110830679 2.496149594 1.87449312 1.959949417 0.857594059 2.961718676 2.559518963 1.773270244 1.599285519
2,3-Diphenylpyrazine 0.030811789 0.059924226 0.058312324 0.055310706 0.063812084 0.039965912 0.098456147 0.076597541 0.057886769 0.030632328 0.054806958 0.062148564 0.082155783 0.09378893 0.060099173 0.091645693 0.105315899 0.068015875 0.079603734 0.039164925 0.135417783 0.09735724 0.075597022 0.070580459
geranyl phosphate 0.063229398 0.030387279 0.061764074 0.062587046 0.074671269 0.058842751 0.111631359 0.089379583 0.065200146 0.040150693 0.076703228 0.070830019 0.105412369 0.106408196 0.032003088 0.109096129 0.118290977 0.087801946 0.09854432 0.041211717 0.139474519 0.042984416 0.041438975 0.064228839
trans-3-Hydroxycotinineglucuronide 0.013370401 0.024263729 0.021518114 0.00809945 0.029954659 0.023940389 0.022676719 0.029279033 0.008105341 0.006665348 0.011103259 0.008545238 0.011788641 0.026560898 0.007529064 0.019933915 0.012389917 0.014322697 0.017222292 0.007573811 0.016696502 0.02771236 0.012217227 0.019599056
8-Hydroxyclomipramine 0.012381295 0.02295471 0.02091982 0.013742163 0.02555382 0.026624336 0.01537116 0.026648759 0.020063061 0.011408329 0.023874415 0.006397114 0.032923188 0.035668524 0.014944048 0.034489532 0.029093227 0.029729626 0.01032309 0.01213488 0.032242254 0.019791451 0.009377176 0.019441062
Rosoxacin 0.016247425 0.018635092 0.015418968 0.016194731 0.009154995 0.019576764 0.011098078 0.008479946 0.012405532 0.010191702 0.00508661 0.017165159 0.010850602 0.019209553 0.010046349 0.008557251 0.017588093 0.020045933 0.019158824 0.005810942 0.008134599 0.016013194 0.008565918 0.011766147
6-Hydroxyprotopine 0.011422952 0.022886626 0.023002968 0.012714965 0.029516219 0.023899698 0.020782915 0.026237895 0.007733509 0.004464194 0.009979703 0.009238109 0.011271952 0.02311393 0.007751949 0.016534491 0.015358569 0.015445547 0.011432256 0.006724528 0.037369954 0.01956171 0.021230895 0.019537777
5-{7-[2-Chloro-4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole 0.380238755 0.409103666 0.38144118 0.363383715 0.481464873 0.494186214 0.698563806 0.553808195 0.406615917 0.240195775 0.492699217 0.425064576 0.696981269 0.6724053 0.441027454 0.581687559 0.722470965 0.553434649 0.5861551 0.244526171 0.880946363 0.745491603 0.577395999 0.487392266
Manumycin 0.008655534 0.010716309 0.011374374 0.008304101 0.012801516 0.020329517 0.008595303 0.012163689 0.013574153 0.006487574 0.015008615 0.014709163 0.020754879 0.023202241 0.012589674 0.013967639 0.011993541 0.010072489 0.015368488 0.004781877 0.006703859 0.025763668 0.021803923 0.010031649
MFCD00025555 0.040842195 0.050641488 0.046502113 0.038802335 0.037519644 0.059996649 0.036988407 0.016142688 0.013885235 0.011552133 0.033223601 0.01506112 0.018420794 0.044175911 0.029632335 0.045313302 0.069636505 0.049896588 0.020199082 0.002686943 0.007271519 0.011664554 0.018979321 0.006365533
[Similar to: NP-012213; ΔMass: -817.5198 Da] 0.0125638 0.030283836 0.029677134 0.024776608 0.041405522 0.041388575 0.053197216 0.027566755 0.029497404 0.019256935 0.040760048 0.022078754 0.065142624 0.013531573 0.029841187 0.040404442 0.048453265 0.037556924 0.039345137 0.017337161 0.059177224 0.047102137 0.035863308 0.037591045
C1'-C9-Glycosylated UWM6 0.04096533 0.054337116 0.050153173 0.041021527 0.067418642 0.074217265 0.078996666 0.07046372 0.059123282 0.034549691 0.069652359 0.058170067 0.11114274 0.099529567 0.059095666 0.077324556 0.040862644 0.069762209 0.043012494 0.027870122 0.089842811 0.119610641 0.110523584 0.074570811
Ivabradine 0.049998197 0.058876213 0.056917267 0.005671225 0.074947494 0.011430626 0.041168765 0.073118532 0.022535268 0.031728527 0.020274072 0.020721996 0.060000895 0.074748759 0.008749278 0.062481294 0.072652678 0.060790463 0.068025176 0.025763598 0.018676862 0.092325674 0.052851048 0.047682828
Phenylacetylglycine dimethylamide 0.020109395 0.026926033 0.02110881 0.02180061 0.028266472 0.030867441 0.00463669 0.02833262 0.001675015 0.00221554 0.005074239 0.004735881 0.005897919 0.002360489 0.00344586 0.009283602 0.01389063 0.007037327 0.03913621 0.018534595 0.009126962 0.012167745 0.005361703 0.003913412
Dimefox 0.122635792 0.077080709 0.079282826 0.054441718 0.010897599 0.116351031 0.104216037 0.105093638 0.080039809 0.041341282 0.156859718 0.128203074 0.085552467 0.205930194 0.088290185 0.199850255 0.238052603 0.118566119 0.117171275 0.091033344 0.311642321 0.135987003 0.101740501 0.061563045
L-Tyrosine 0.192290677 0.126497486 0.13413188 0.146921736 0.154192265 0.162954453 0.161797581 0.097622263 0.084854179 0.049894415 0.077472756 0.082023913 0.205779861 0.209417263 0.115086381 0.224006473 0.212044216 0.10195696 0.070418852 0.015618097 0.032544514 0.08517873 0.104139569 0.037395841
DL-Lactic Acid 45.60340765 15.17315354 9.235740621 24.59226797 6.869224518 9.543923459 20.24471203 10.02040181 6.752677735 4.477835799 8.359703019 5.7492789 19.25008144 9.271506822 3.893763042 10.43653305 10.80510965 1.849639973 5.688015575 0.624906187 1.492867357 6.610143493 9.024895764 2.465953166
1_3_7-Trimethyluricacid 0.190294082 0.045480827 0.080102252 0.541538018 0.072867677 0.083154579 0.083717601 0.022869516 0.05791669 0.062005133 0.014151978 0.044109243 0.848160801 0.367944817 0.107460088 0.70697515 0.150097272 0.033646827 0.029193549 0.027275416 0.059289944 0.085794145 0.040259595 0.020945565
gamma-Glu-gln 0.580761546 0.646436131 0.618268528 0.557091492 0.614730809 0.771530995 1.052063433 0.877932885 0.605682926 0.350729615 0.74448768 0.525497445 1.149218916 0.810571583 0.319092452 0.871296396 0.954056498 0.119833564 0.483596753 0.031786117 0.010529097 0.627033149 0.810763201 0.008020064
pro-met 0.580417883 0.732639002 1.011195658 0.587569787 1.573189924 1.443512224 1.763482289 1.06187757 0.010472927 0.672166761 1.35800571 1.326772068 0.990884117 2.150824386 0.870131621 1.174961688 2.304655854 2.330451828 2.209241294 1.061643547 3.935310914 2.783084242 1.396797189 2.340298596
tolpyrramide 0.025172737 0.041416681 0.051857047 0.010802217 0.051683849 0.032836407 0.023812581 0.022707389 0.067769738 0.018514897 0.037743801 0.071478663 0.087204001 0.116294937 0.066356762 0.073681182 0.124621952 0.140631624 0.102954506 0.06102064 0.218515718 0.154299476 0.136117225 0.096580874
clazolam 0.079909367 0.076452029 0.064115455 0.074017188 0.097009924 0.083512802 0.14125603 0.094029127 0.069219271 0.03962372 0.078682075 0.075975036 0.124523186 0.110935572 0.06906467 0.098719541 0.137800949 0.103117838 0.111956475 0.051160479 0.157982085 0.153215755 0.128570669 0.072968976
Cyclopenol 0.258122677 0.209745126 0.186896199 0.214432523 0.251333158 0.25799311 0.379586109 0.27946864 0.203090005 0.119385624 0.242923212 0.204514013 0.342848163 0.31139112 0.223359664 0.294786991 0.37086643 0.301251919 0.324471439 0.146308248 0.466595373 0.424454481 0.364219387 0.229927188
L-Threonicacid 1.529680458 0.684920604 0.264771161 1.094889878 0.292753851 0.349641663 0.930006034 0.483144617 0.25218933 0.173477532 0.286898098 0.211019472 0.61099653 0.244044764 0.108110999 0.386624288 0.375330731 0.120408639 0.276279951 0.081350845 0.116676502 0.27470533 0.375557767 0.012413616
ON1225000 0.16892375 0.107678706 0.09214446 0.14963721 0.137343294 0.141124533 0.219308963 0.149083364 0.112638599 0.076025226 0.121513408 0.120603613 0.250508917 0.16465402 0.103690947 0.14869177 0.192488589 0.1626029 0.140398284 0.060548931 0.177242486 0.171854493 0.174249171 0.091365596
Kasugamycin 0.017477033 0.016108684 0.018048451 0.009626434 0.029536564 0.02072424 0.029974705 0.021302506 0.020150246 0.008585599 0.031791004 0.020064413 0.019598158 0.027203603 0.022482106 0.017883268 0.026150135 0.026721566 0.019665973 0.013639344 0.039742999 0.033585089 0.023696764 0.035819581
Secnidazole 0.322522479 0.332253518 0.320594849 0.295434886 0.491951091 0.44691133 0.552386855 0.511361828 0.426868881 0.220924969 0.47931731 0.436735178 0.558489694 0.682936542 0.536436858 0.587003741 0.77837897 0.718838842 0.708482305 0.322460005 1.198729999 0.866927182 0.488852236 0.692552752
2-Naphthyl N-acetylphenylalaninate 1.132813602 1.502667614 1.178576457 1.363242913 1.947536347 1.652550911 2.967317649 2.049430629 1.267216094 0.750755275 1.446595132 1.419949232 1.794494238 3.306504866 1.35386897 2.376129462 2.689684272 1.60948547 2.245637383 0.859595597 2.995739871 2.319957687 2.479909475 1.992627803
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate 0.078635659 0.075349411 0.047384578 0.061189203 0.05026053 0.050265866 0.097179732 0.037881061 0.023245986 0.016746921 0.030576008 0.038393832 0.055527494 0.048736559 0.033161378 0.045985912 0.052063998 0.039644261 0.029674043 0.010543125 0.026338309 0.052660989 0.043622196 0.006054263
Methylsuccinic acid 3.076969104 2.48472621 2.213207995 2.493506276 2.76860291 2.777686741 4.252247923 3.284356756 2.552905908 1.550684552 2.806440971 2.586840704 5.246443497 4.170525211 2.822787633 3.571157177 4.302649655 3.574401125 3.640532538 1.762508649 6.173416123 2.749029823 4.261094961 3.552071639
Uric acid 0.216223481 0.151319817 0.148605526 0.149173978 0.078103342 0.113008438 0.15467157 0.090915866 0.0604929 0.028600271 0.073717489 0.036062007 0.145331491 0.123663323 0.062370799 0.133244432 0.160729518 0.067118743 0.070171336 0.022974075 0.065014149 0.068247088 0.065505882 0.039184853
cis-Aconiticacid 0.057237861 0.076051893 0.045541401 0.056253109 0.064262188 0.050373337 0.091550395 0.030830257 0.021006673 0.018466593 0.033241852 0.011368285 0.06750753 0.040127519 0.023391443 0.030799937 0.040359705 0.028035553 0.029455403 0.00475685 0.034568763 0.027938983 0.055906418 0.004265361
MFCD00798466 0.004856269 0.001724576 0.002990426 0.001949771 0.004032167 0.003536082 0.004626141 0.003203711 0.003432235 0.004829643 0.003014687 0.007282893 0.00221755 0.002882746 0.002761476 0.00328073 0.00292062 0.003699022 0.00765881 0.006235192 0.003506549 0.003718677 0.006112342 0.000858828
formyl-isoglutamine 0.004526322 0.002939297 0.001857828 0.00294114 0.003199384 0.003110712 0.004680094 0.004093794 0.002699807 0.001459614 0.003225556 0.002011284 0.00763885 0.005260447 0.002688251 0.004445708 0.007290761 0.002211473 0.003574363 0.002020104 0.004284842 0.003156807 0.003969119 0.004571215
Benzoic acid 0.002221752 0.001507397 0.000953295 0.007361588 0.006414834 0.004011621 0.012576141 0.002448721 0.005131553 0.086700852 0.001056784 0.002604029 0.010183142 0.081000738 0.023004348 0.002683205 0.005541492 0.001146059 0.014202138 0.000582468 0.006776343 0.00420503 0.004356157 0.003372386
Laninamivir 0.012744258 0.019323704 0.012324181 0.017620327 0.020108197 0.018551859 0.046611235 0.046910324 0.025859889 0.01494158 0.034252412 0.039288183 0.031769371 0.049232886 0.017775593 0.043517703 0.043379007 0.016724037 0.045244336 0.012793034 0.005331579 0.0398536 0.05520824 0.019070476
L-(+)-Lactic acid 23.36960312 15.17790532 11.40848322 16.19108845 11.48996134 13.51945005 23.3084123 20.02658524 14.92032217 9.811045464 17.5327753 15.85476511 34.14161981 17.64807675 15.0020457 21.09725631 24.5524865 12.94312089 17.5050646 10.88935338 28.28610854 21.06300889 20.12987486 12.61493729
his-asp 2.179343007 2.044485884 1.6646889 3.487042954 1.620257222 1.500046411 1.716628155 1.189161206 1.259820634 1.551131097 1.0414916 1.028495073 3.407518455 1.788944096 1.199297176 2.727618835 1.492228829 0.753125626 1.142557098 0.811395821 0.666839931 0.780269544 1.046031917 0.31676887
1D-chiro-inositol 32.43482056 40.84676656 29.6362981 40.16288034 30.5881643 30.45304404 28.61495899 24.97464536 20.45454835 23.8881472 19.15023328 16.85536217 30.0644406 25.16736635 20.52881734 27.05396921 27.09138045 17.07061743 21.22315341 13.73363114 11.70340444 14.86394976 20.6852155 5.075699019
5-hydroxy-2_4-dioxopentanoate 0.647715343 1.353580922 0.955273185 1.183465826 0.815757981 0.72447087 1.087269461 0.61776138 0.874797443 1.018260086 0.506169533 0.774212215 1.093064568 0.890978692 0.710675888 1.065218006 1.015789685 0.790008049 0.879670143 0.341579006 0.670955656 0.719662203 0.889319698 0.48292816
Pregabalin 0.086390617 0.032746181 0.009368888 0.061793087 0.002486533 0.002819529 0.026790937 0.012882425 0.015837336 0.020752843 0.008931641 0.009002947 0.027592644 0.006771453 0.009159098 0.008132096 0.003421094 0.002488639 0.005854237 0.004837859 0.00360448 0.013649439 0.009225385 0.002490291
ENADENINE 0.067016199 0.025291989 0.005831771 0.045137405 0.00555625 0.009354781 0.023108425 0.010470456 0.014655042 0.01491157 0.008426866 0.004338777 0.022608306 0.00731824 0.006161996 0.00556116 0.004784027 0.003569763 0.005211007 0.003322657 0.003554048 0.010213129 0.008608022 0.003215735
Glycerophosphoglycerol 3.65410203 4.923332778 3.976979921 4.16909604 3.175344959 3.420274022 2.748492089 2.287835558 1.727920606 2.218267585 1.928327664 1.283641555 3.131096934 2.825479875 1.678605185 2.424685577 2.365594163 1.270926039 1.642718784 1.092305167 0.826719477 1.138421007 1.676848645 0.369764367
Creatine 20.8694282 12.01153387 6.617092656 17.80503303 6.229092857 6.196937149 13.65596865 10.18821099 8.598412265 9.571996357 7.852323122 6.864696132 10.85381609 6.0562668 4.670176219 6.351870369 5.990380038 4.042244636 7.961834198 5.550841651 4.537347236 6.323445016 7.557982719 2.448257023
Nitrilotriaceticacid 1.508271488 1.084762716 0.728442284 1.371223651 0.75276184 0.713421931 1.254274457 1.074653151 0.96761275 1.040123261 0.848488632 0.804395231 1.271452199 0.71251172 0.628383479 0.707835214 0.719129908 0.531841747 0.950791806 0.684898418 0.617282085 0.754824952 0.88446401 0.358150392
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 0.056999168 0.241186222 0.154272301 0.205183177 0.178043632 0.162380803 0.240820808 0.151544867 0.152476752 0.205185358 0.139414768 0.094715654 0.07380123 0.10085132 0.080540102 0.110037789 0.097831332 0.099204015 0.121571107 0.088998856 0.120868197 0.088968225 0.130823631 0.034760019
N-Glycolylneuraminicacid 0.030595184 0.102521664 0.058675737 0.069222289 0.046149341 0.042654042 0.086598386 0.0733828 0.049801943 0.068129168 0.068724262 0.038809896 0.021908221 0.005717088 0.02234104 0.039682081 0.043488039 0.020142921 0.056363541 0.030324848 0.029112644 0.034907373 0.051692634 0.006632636
5,9-Dihydroxy-10-methoxy-11-methylfuro[2,3-c]acridin-6(11H)-one 0.412433141 0.472960171 0.495593456 0.3288047 0.527637131 0.489670539 0.562369351 0.487768531 0.504127089 0.484029624 0.452406503 0.437945079 0.517855119 0.471440488 0.557050972 0.425190046 0.526447105 0.592089952 0.528611227 0.554291511 0.645986663 0.473400303 0.375584918 0.643079486
N-Acetyl-L-2-amino-6-oxopimelate 0.018718932 0.01023692 0.006853328 0.018344894 0.01048139 0.010491118 0.02942555 0.028172567 0.020747006 0.071841973 0.010251187 0.011976585 0.014817969 0.033363887 0.016081115 0.022681616 0.010654291 0.005919813 0.015470782 0.016137142 0.00857726 0.005624458 0.011533438 0.00237781
2,4-Dinitrotoluene 1.271077842 0.729982542 0.447120219 1.634284919 0.56601242 0.572231435 0.587070201 0.451251823 0.430278268 0.411866143 0.325096572 0.313812433 0.970420549 0.573481003 0.510501108 0.76230939 0.654910234 0.454856566 0.408593098 0.269934645 0.093165337 0.291881422 0.418133934 0.100609358
N5-(L-1-Carboxyethyl)-L-ornithine 0.120038257 0.120927464 0.117239215 0.105663473 0.06920132 0.100905719 0.063143202 0.04175569 0.04837104 0.057390339 0.072797665 0.024817907 0.057260817 0.059507314 0.0575055 0.089674576 0.088671092 0.068894603 0.022429222 0.009217268 0.014462731 0.016314936 0.025261369 0.007931531
2_2'-Iminodipropanoate 0.665005514 0.612640312 0.034981192 0.537615425 0.356318729 0.635873902 0.578606988 0.357024679 0.330095179 0.536606666 0.153856886 0.216558894 0.526839376 0.240339808 0.230302579 0.596452636 0.336948775 0.166793941 0.239555498 0.134919065 0.188715073 0.404963559 0.25084053 0.340172689
4-Oxoproline 9.083669954 9.437614504 7.828254077 11.53299616 10.75207226 10.33701061 14.70503163 7.947338981 8.177527219 10.02222842 8.260454913 7.725930027 8.58284274 10.16044078 7.166446212 9.029810946 8.441976718 6.132789249 10.54749939 7.211930351 7.436327957 6.47341268 8.300461762 6.459270203
Tilnoprofen arbamel 0.147756651 0.224246562 0.242162646 0.146128866 0.194581149 0.211965688 0.19903628 0.199608791 0.241503036 0.200328389 0.260831096 0.217267408 0.235814828 0.214020267 0.261608028 0.212223181 0.25562439 0.342893791 0.226431373 0.163464428 0.247351047 0.196419596 0.232290552 0.21886489
1-(3-Phenyl-1H-1,2,4-triazol-5-yl)urea 0.033234414 0.030215256 0.024033511 0.055727542 0.044657208 0.044541692 0.060282363 0.047723573 0.03150792 0.046130584 0.024052981 0.032865801 0.031663701 0.030943579 0.033389691 0.044897074 0.03913957 0.029134138 0.056274734 0.031840525 0.029648066 0.022830991 0.036776608 0.006926221
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 0.043437114 0.020009211 0.03243415 0.014637353 0.020463494 0.034690211 0.016184574 0.008566703 0.009394381 0.024632472 0.008012581 0.006775285 0.011229808 0.010014932 0.008467701 0.008481 0.012349087 0.012446546 0.008209946 0.005911454 0.005791072 0.006287308 0.007615462 0.004501607
N5-Ethyl-L-glutamine 0.103644368 0.075990577 0.030065041 0.098582783 0.026027622 0.065879695 0.056819596 0.034257263 0.041763853 0.018428968 0.018958002 0.013997809 0.051259741 0.024867078 0.036086857 0.044243819 0.034419339 0.017653167 0.01455254 0.02206202 0.007745701 0.013235517 0.017732372 0.004944597
3-Phosphonopyruvate 0.011379892 0.021963432 0.01720609 0.023639083 0.02013877 0.012277509 0.006643218 0.011497885 0.011148218 0.013240313 0.010190505 0.007346957 0.014599293 0.017714746 0.011163701 0.012322944 0.016862325 0.009244616 0.01567613 0.012583234 0.010123803 0.007532749 0.013947337 0.002934798
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 2.325359035 2.615901418 1.588092369 3.010190206 1.633546029 2.911541717 1.755762519 1.28706884 0.852058386 1.064021524 0.867649442 0.791326027 1.517142983 1.404582613 1.013861357 1.788518889 1.637172971 0.711645493 0.920491233 0.436286941 0.290699367 0.480012729 0.826315477 0.092624197
4-Amino-2-methyl-5-phosphomethylpyrimidine 0.291562938 0.309905957 0.251371168 0.316255646 0.272316326 0.270232785 0.254413159 0.220230135 0.211835 0.237079859 0.206909102 0.169821422 0.284352781 0.237807309 0.211942039 0.23393122 0.263741923 0.194821444 0.243300331 0.161847322 0.161646267 0.161340507 0.211985401 0.064471478
DL-Erythrono-1_4-lactone;Erythrono-1_4-lactone 0.814526314 3.010391519 7.075324102 2.561731347 4.316860563 5.043803589 2.789919411 0.907636605 0.776769767 3.362648198 1.041245637 2.977649068 1.147623154 3.529518316 1.754563279 3.58842132 3.888238115 0.868673796 4.222668516 0.659690892 2.945580121 3.195307126 1.15938212 0.664877111
AminoDHQ 0.262393217 0.335771468 0.139670845 0.31536455 0.15785713 0.156037795 0.712819551 0.745636991 0.513090813 0.585733182 0.486390572 0.508800566 0.232116316 0.209990882 0.159268797 0.182179518 0.177042893 0.11786262 0.728750244 0.399578382 0.446407081 0.434639842 0.588319584 0.263747985
2-Aminomuconate 0.115481632 0.057998497 0.01710073 0.066773731 0.008443317 0.013329342 0.257540127 0.138399187 0.127098886 0.198513309 0.093285956 0.061964293 0.047295275 0.012955294 0.010938318 0.012252537 0.008629864 0.010634714 0.056297449 0.054999958 0.045291789 0.083821701 0.051592877 0.017331702
Maleamic acid 24.86524756 12.02036572 2.244154676 13.3757616 0.456525548 0.865788922 48.39864921 23.08254317 22.71496354 30.25680198 15.37765781 9.633294738 5.793820539 1.600056394 1.449065578 2.219184335 1.324262645 0.797026603 9.420977971 9.801526993 7.202033121 13.55421464 8.579644929 1.297121329
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 24.86524756 12.02036572 2.244154676 13.3757616 0.456525548 0.865788922 48.39864921 23.08254317 22.71496354 30.25680198 15.37765781 9.633294738 5.793820539 1.600056394 1.449065578 2.219184335 1.324262645 0.797026603 9.420977971 9.801526993 7.202033121 13.55421464 8.579644929 1.297121329
sn-glycero-3-Phosphoethanolamine 8.013177582 9.810406202 6.972849765 8.93121955 6.741841764 6.633114349 5.64292709 4.394770058 3.923979052 4.142567245 3.787571988 2.92704925 8.426407051 4.954448647 4.041980749 5.95571918 5.856657367 3.918355135 3.918754656 3.151822055 2.260648609 2.555245436 3.98181151 0.626989863
D-(-)-Glutamine 44.43853802 44.89266822 28.65212974 61.87768569 32.49299336 32.17340267 42.64001886 29.26889919 23.56796027 22.37180987 21.61168558 20.55276838 35.60088598 41.56284054 19.61868982 34.34302479 30.28525488 18.0603439 25.74993887 16.03017712 13.70549158 14.62475357 21.81042972 14.44550847
N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysinamide 0.169858966 0.088728551 0.265094701 0.090683103 0.200141161 0.177593728 0.09085548 0.123001349 0.226908879 0.200774006 0.182083239 0.140608337 0.271538613 0.181351911 0.172240432 0.159177703 0.157709161 0.214226156 0.212788856 0.208660544 0.284882484 0.148286138 0.226517861 0.254842896
O-Phosphorylethanolamine 0.031769632 0.044540314 0.042747771 0.032127665 0.031301193 0.031194178 0.022538587 0.014444714 0.015249094 0.031943834 0.015351336 0.010687543 0.029728346 0.036136863 0.023722638 0.022395116 0.021339292 0.019148192 0.018761774 0.010955424 0.005366312 0.008907014 0.015239872 0.003313661
Cholinephosphate 0.084262977 0.123723438 0.091475691 0.095567362 0.08324208 0.067239567 0.065967643 0.06223752 0.037356067 0.039021934 0.037792068 0.036112712 0.077309342 0.048308824 0.027066525 0.072370267 0.050575498 0.019339185 0.033228511 0.027559663 0.010090958 0.01814049 0.045554759 0.00296285
N-Acetyl-beta-D-glucosaminylamine 0.17293976 0.154495394 0.14094988 0.201279653 0.108807604 0.126072335 0.06624776 0.029421854 0.036158127 0.044129441 0.048843744 0.027361884 0.112916891 0.086437778 0.092391953 0.01069843 0.054794393 0.086327974 0.027768981 0.005748729 0.006028446 0.006579842 0.030112179 0.007459603
Valerosidatum 0.233754623 0.279184191 0.364045107 0.16474423 0.201977083 0.358444838 0.145556804 0.337540493 0.394689447 0.408334842 0.416359464 0.354222662 0.334079453 0.365903796 0.528125461 0.297867128 0.39581909 0.279899867 0.491629032 0.50730639 0.675185053 0.517614968 0.195356199 0.763886836
2_6-Diaminoheptanedioicacid 0.6704548 0.969247245 0.803271515 0.858654508 0.617580533 0.720036247 0.628101985 0.343442358 0.329071145 0.421782679 0.553550341 0.297553377 0.484455859 0.625548337 0.448820379 0.55278848 0.655799478 0.351821173 0.15812619 0.101158349 0.018590544 0.115132249 0.230273226 0.074161955
L-gamma-Glutamyl-L-leucine 0.354997526 0.226934213 0.138632993 0.271113638 0.118236353 0.16979204 0.089002224 0.063387566 0.043576238 0.080329512 0.055118206 0.0369502 0.066814866 0.051809103 0.039341253 0.121774279 0.090438046 0.067820736 0.060158736 0.01723634 0.011267046 0.01494388 0.042952925 0.006330031
glu-ser 0.92528849 0.517530225 0.482705686 0.587705708 0.268711593 0.291581201 0.264646175 0.209758041 0.217190887 0.274318316 0.264453073 0.170217486 0.579839253 0.205792267 0.106557189 0.26851667 0.247520974 0.134205888 0.274578849 0.122918155 0.101675156 0.11301349 0.221760201 0.044681979
4-Coumaroylshikimate 0.052369115 0.032583867 0.075511395 0.007934364 0.041684835 0.061584654 0.06231478 0.066427161 0.066443425 0.023858846 0.061123093 0.066831012 0.05562264 0.03808884 0.089409884 0.031867589 0.034021011 0.083609749 0.037021228 0.0753601 0.03244944 0.044881899 0.029174266 0.082268908
mebutamate 0.378413637 0.286886336 0.208353243 0.195690454 0.137743735 0.183784021 0.184150544 0.109318095 0.085828757 0.097411001 0.129683174 0.076806609 0.090235134 0.098037 0.083253211 0.084855609 0.078001063 0.064453132 0.124494756 0.059608989 0.049765618 0.053678088 0.088046088 0.01950364
L(+)-Citrulline;2-Amino-5-uredovalerate 1.287963701 0.862282786 0.839305129 1.215137547 0.565126567 0.696954786 0.452325805 0.197380133 0.362671973 0.346149726 0.431509342 0.267977065 0.723166821 0.649402998 0.52712011 0.832076712 0.512641098 0.377166863 0.211855981 0.188829533 0.10241091 0.169594206 0.304775158 0.100043876
Proclavaminicacid 0.046602937 0.053191496 0.034084148 0.081624357 0.036095453 0.0417677 0.041075653 0.030361137 0.028710877 0.030862527 0.032631888 0.017976701 0.042878764 0.038927187 0.035833155 0.039626062 0.052417402 0.029897148 0.025778548 0.025226225 0.005415363 0.020598424 0.026237922 0.011546248
Threonylserine 0.437689143 0.390017514 0.376291901 0.344856725 0.245655243 0.334371637 0.157166237 0.097276267 0.1319422 0.159000792 0.201834045 0.090941224 0.21761922 0.215570597 0.147637711 0.213715505 0.235246626 0.235630575 0.103275996 0.037238475 0.028875612 0.037840787 0.076466988 0.01722309
D-myo-Inositol1_2-cyclicphosphate 3.86535742 3.572685983 3.038345104 4.166725281 2.853927401 2.874360975 3.839020629 3.836237306 3.044634194 3.28657395 3.065781806 2.631575013 2.841549443 2.475483312 2.075056043 2.44282207 2.906221643 2.046100549 3.041909186 1.97353256 1.861455867 1.967675682 2.912313365 1.442381393
L-gamma-Glutamyl-L-valine 0.535363553 0.497744057 0.228404845 0.409670732 0.25045177 0.227801159 0.160012075 0.096975959 0.099402049 0.144681391 0.146641255 0.096513902 0.165652002 0.132049393 0.105245455 0.194945125 0.158388442 0.136993214 0.108592887 0.030338271 0.048601583 0.025457042 0.075360291 0.029637228
afegostat 0.334217985 0.306130564 0.17598113 0.327421465 0.165548772 0.171712612 0.236309836 0.176294445 0.231330761 0.231577984 0.118271915 0.113151405 0.180845748 0.153353783 0.091575435 0.209175516 0.141307851 0.107227801 0.084827624 0.09636333 0.091888173 0.148416569 0.129278182 0.022539402
EDDA 0.295843793 0.288081323 0.262228603 0.335263353 0.251458413 0.205296227 0.154281448 0.080666972 0.098698542 0.179191147 0.147587747 0.073155776 0.159641765 0.147870537 0.164443827 0.152615076 0.210482894 0.164132884 0.067221318 0.055566103 0.025002142 0.044164101 0.076323468 0.038669966
Isopropyl-b-D-thioglucopyranoside 0.061200424 0.107655528 0.230558714 0.050120548 0.244911382 0.217442396 0.054680276 0.089132805 0.124037941 0.162527668 0.169073587 0.150567769 0.225456239 0.209174743 0.329145101 0.149266452 0.229930661 0.451512466 0.189184347 0.315178445 0.394948967 0.307689615 0.176210206 0.681089256
asn-val 0.053866465 0.091995455 0.066539114 0.082535514 0.073348053 0.078321687 0.077122119 0.056960412 0.039624204 0.039927463 0.047908988 0.0439535 0.071858617 0.055083086 0.047814099 0.049930381 0.065028825 0.040675907 0.045088087 0.035259415 0.031115987 0.02798216 0.04405299 0.016149682
Miglitol 0.584923156 0.699231223 0.588028529 0.585924841 0.499914171 0.524330634 0.268986787 0.244056391 0.184601121 0.255965459 0.245390103 0.168447431 0.464776589 0.351142669 0.311963327 0.41308781 0.377416427 0.258717659 0.159419113 0.178305868 0.09867712 0.105307486 0.202757259 0.026151401
({[5,10,10-Trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid 0.014659164 0.012410434 0.022283519 0.023177876 0.022402702 0.023465606 0.007184588 0.006218157 0.010975997 0.010837271 0.011246355 0.004882615 0.033053802 0.01755929 0.021267532 0.017853542 0.024998373 0.015781776 0.006156267 0.010454713 0.003512729 0.005926579 0.006505707 0.002990584
[Similar to: Uridine monophosphate (UMP); ΔMass: -76.0601 Da] 0.342132608 0.180292017 0.066075735 0.474670928 0.063333312 0.061398 0.899923638 0.477994116 0.188002005 0.232468965 0.130206924 0.168603696 0.112432863 0.075104584 0.027302973 0.226633091 0.074994846 0.018114373 0.255974804 0.046839874 0.03684066 0.08028803 0.162999589 0.007939685
DL-3-Aminoisobutyric acid 1.944794865 1.588016428 1.011685643 1.675969334 0.750416114 1.018467028 3.213882521 2.313322038 1.50158907 1.785258685 1.599259157 1.41641484 1.089752949 0.822396118 0.521346088 0.780047795 0.798063285 0.419931913 1.45535672 1.026739267 0.910244121 0.950302494 1.561164274 0.488277479
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal 2.365439894 1.605256138 0.985625664 3.429892915 1.116327843 0.879471054 4.297072703 2.885682396 1.681067622 1.885409378 1.271387198 1.524944231 1.900023385 1.29545793 0.868602468 2.821027949 1.220401236 0.767647517 2.315189045 0.559402034 0.574223335 0.986573921 1.626898424 0.301318078
Gly-Ser 0.415834682 0.371507142 0.333766608 0.536664318 0.305569121 0.338271361 0.312609494 0.285021323 0.197665368 0.284889419 0.187035958 0.201308904 0.382952231 0.294956833 0.300216846 0.324415033 0.383075803 0.322731541 0.217103949 0.107133155 0.06854527 0.148118398 0.20822522 0.085782826
Ser-Ser 0.315449132 0.275567792 0.237227534 0.266375958 0.149931589 0.190385905 0.110557891 0.060149957 0.038997932 0.091666734 0.103098772 0.049497678 0.159492298 0.129901366 0.109704138 0.126344677 0.147841692 0.124873206 0.036815181 0.017189561 0.012683624 0.030549952 0.045055483 0.014547795
Glycylglutamine 0.070068771 0.062475342 0.052540721 0.083263 0.029472199 0.053735865 0.028307655 0.021331319 0.020319044 0.050282242 0.016855831 0.015381425 0.076009378 0.050366653 0.044633303 0.081614203 0.037579125 0.043108372 0.006908607 0.015580235 0.003600193 0.0146358 0.021156355 0.002352148
1-Deoxy-D-altro-heptulose7-phosphate 46.38315201 37.80011781 26.16324307 47.06055295 25.46587871 24.31645922 40.3177267 34.91602892 25.98179909 29.26964471 25.98008937 23.16685035 31.6394887 25.77254054 18.16828305 27.52749901 26.30402379 16.83815773 27.40451094 16.90806282 15.10255483 18.20896506 26.85516695 9.232517392
Inosinic acid 4.457834576 1.504874683 0.01728264 1.06623004 0.047698624 0.009145966 0.745489321 0.012087633 0.009220663 0.088829623 0.01006754 0.008272382 0.049479945 0.012436622 0.007680562 0.00807216 0.011335805 0.007657678 0.018786626 0.017132804 0.009664646 0.008211428 0.009198252 0.006643718
3_5-Dihydroxy-phenylglycine 0.004330361 0.019999892 0.002659716 0.009783044 0.002706594 0.00280362 0.059901822 0.051532295 0.04421397 0.044040859 0.038873934 0.03275851 0.005628458 0.008217631 0.002924354 0.007061549 0.005795967 0.002593744 0.050124862 0.027525058 0.018471373 0.015365503 0.032784219 0.005321971
N-Acetyl-1-aspartylglutamic acid 9.914920904 21.1105193 3.718303757 10.57735394 2.078848352 2.818558817 62.68630239 64.56540565 56.78700329 61.08341706 53.52767887 50.70907039 11.80065935 16.31326475 3.567170401 14.1796405 9.816486652 2.614515098 66.62912983 43.10544394 31.74951821 39.90564667 53.05205122 9.935229741
L-Glutamic acid 96.4169811 82.61495738 48.17191607 85.88433088 34.8039771 50.08957443 157.2337053 120.0421034 79.64540177 92.40687548 80.71756348 66.79733371 52.18491651 40.93276046 25.10940034 45.23316442 37.74804683 20.08197865 79.55108121 50.41661763 45.72773229 50.00925722 74.36558577 24.00179815
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 1.909588017 2.721820417 2.865616651 1.318234829 1.253470836 1.980565796 0.593913284 0.430116002 0.357795389 0.701029522 0.676776591 0.258585982 1.316454658 1.132795909 0.874417806 1.100493383 1.270969353 0.735056731 0.351644395 0.271357628 0.309004728 0.330312635 0.32111236 0.161009372
[Similar to: Adenosine 5'-monophosphate; ΔMass: -99.0874 Da] 0.50072394 0.949045999 0.376784808 1.025917217 0.220040974 0.279584639 0.611689102 0.769064793 0.532604107 0.530289373 0.408235374 0.466180028 0.356484224 0.359926999 0.139242911 0.618762173 0.16906818 0.088458653 0.939668093 0.130325728 0.070667807 0.147546174 0.326187044 0.025646715
D-Saccharicacid 1.308789662 1.207277334 2.778334463 2.110315755 0.735877799 0.692442746 2.966655333 0.876896642 4.69649618 0.450197865 1.783564803 1.227131936 0.596820406 1.37597719 0.660536647 1.480602936 0.56104057 0.407874428 1.621788118 1.032757196 1.616652273 1.01533284 0.75365772 0.368681046
D-Xylulose 5-phosphate 3.311184072 4.041337024 1.425140059 3.642099157 1.474235446 1.449149842 3.314425478 2.966715784 0.780752483 0.744087996 1.719628571 0.684256497 3.157328052 2.141820954 0.494997969 4.065024414 2.008417552 0.984406442 2.987581529 1.254807838 0.789129498 1.441534633 0.81741016 0.339645976
2-Sulfosuccinic acid 0.12627935 0.13531835 0.111667227 0.313841234 0.114063255 0.256122608 0.22066358 0.163995226 0.11558631 0.337442225 0.126285704 0.103907707 0.080174275 0.13553206 0.079386294 0.087742964 0.095532086 0.056201869 0.151512961 0.066199288 0.048708551 0.077970724 0.119369197 0.029024851
MFCD00037215 0.068640473 0.126858954 0.186544731 0.070821149 0.126037701 0.132943508 0.06062262 0.047298226 0.094851346 0.050766818 0.086829209 0.05310385 0.114487233 0.062990851 0.089676656 0.106177624 0.130107031 0.13903114 0.054713598 0.037044472 0.050966381 0.05456596 0.059081736 0.026160124
[Similar to: Adenosine 5'-monophosphate; ΔMass: -99.0873 Da] 0.301813221 0.257362679 0.124830239 0.497730414 0.133408826 0.090977747 0.318965997 0.249111495 0.190691786 0.158895211 0.124784033 0.170448692 0.189385839 0.124233073 0.143745416 0.26488618 0.228720715 0.094940589 0.230823352 0.112980224 0.083145367 0.078098708 0.16762967 0.026677591
[Similar to: Adenosine 5'-monophosphate; ΔMass: -98.9620 Da] 0.065340041 0.069472695 0.048825687 0.080815115 0.061888429 0.048745797 0.053687769 0.04384897 0.053291681 0.038950662 0.049372905 0.044308302 0.0890392 0.04792497 0.048260729 0.073870956 0.066602903 0.034100298 0.062060983 0.034483474 0.022393314 0.024819435 0.048831057 0.011202615
Glu-Gly 0.425158557 0.440958547 0.339411123 0.529312074 0.325035388 0.341884476 0.303284815 0.269134166 0.234206067 0.254064831 0.237630597 0.192253043 0.365309193 0.235066767 0.201833332 0.390860338 0.319152267 0.169913335 0.264783338 0.125828397 0.106740461 0.117978744 0.235860514 0.0507171
D-Mannose 6-phosphate 6.86405289 5.693041435 4.036301585 11.74432568 6.621203062 4.688028322 2.338351929 2.286086383 1.954726883 2.052306579 1.282688718 2.05802587 7.977602657 5.018349593 3.780197736 4.917840938 4.719341656 3.128749289 2.74924299 0.746553586 0.49814457 2.091645814 3.044442591 0.496059301
Neuraminicacid 0.008947691 0.021146832 0.018468427 0.011588424 0.018032578 0.019724102 0.013604195 0.012060069 0.014995553 0.014014924 0.014135003 0.00906316 0.012566241 0.009744342 0.014337209 0.01988627 0.019113462 0.014140997 0.014192675 0.010092102 0.009328508 0.009763927 0.012079526 0.00224025
N-Acetyl-alpha-D-glucosamine1-phosphate 0.422931687 0.364530373 0.427110392 0.465781887 0.231454144 0.289925794 0.488126151 0.426897582 0.194110154 0.182436808 0.09852129 0.173251257 0.439530999 0.260221259 0.20484741 0.327929298 0.224977458 0.188229984 0.048301345 0.218563973 0.082111202 0.133865673 0.113067119 0.056992688
asp-gln 0.193477577 0.132005347 0.105560718 0.220275277 0.109360366 0.097542213 0.113173741 0.051041026 0.075134185 0.090024329 0.083500688 0.065341027 0.042209831 0.092816208 0.057411213 0.121658758 0.084810884 0.060773422 0.078609698 0.042694528 0.018408105 0.024733018 0.057471156 0.007824981
L-Aspartic acid 20.11965455 18.12539295 7.271452378 18.39518564 5.307707443 7.743994875 97.46932712 42.01011461 26.68517291 30.12910516 24.04090698 23.33024016 19.04623526 7.661422404 5.433168129 8.346738102 6.133721147 3.7886115 43.46945099 12.76553131 11.01616001 13.62140761 20.02674409 4.549225291
carglumic acid 0.45112639 0.237344268 0.109878114 0.441428296 0.120898423 0.115052796 0.252607474 0.14888254 0.124166996 0.151513675 0.109669808 0.092618466 0.179119139 0.128334432 0.085062582 0.188978213 0.123854389 0.066797178 0.113755064 0.040452473 0.032801288 0.065675312 0.085822023 0.019625315
ser-asp 0.362120535 0.211727367 0.127833334 0.381266651 0.104819598 0.124320852 0.176936218 0.095825622 0.083287497 0.098182116 0.07006308 0.058957052 0.119128663 0.070053574 0.054165333 0.101314717 0.094417563 0.056073224 0.080483466 0.029884216 0.01891843 0.043534091 0.06157338 0.007742361
Ggamma-L-Glutamyl-L-glutamicacid 0.350593693 0.314091313 0.144621962 0.354698612 0.142979193 0.201343107 0.871041493 0.670635311 0.411936991 0.473938378 0.447027073 0.432906352 0.144409346 0.145844386 0.077607826 0.165642678 0.138074117 0.066929494 0.599419225 0.354399484 0.283879581 0.27075685 0.367410284 0.085874454
Carnosine(beta-alanyl-L-histidine) 13.66294713 6.689203961 4.848463096 12.93149843 4.783435678 4.779161841 6.333087936 4.252153732 3.383189308 3.835454909 3.48773608 2.825755544 7.747560872 4.042201299 2.683264031 3.884753184 3.71628243 2.700949824 3.175818245 2.121645919 1.578947041 2.441398363 3.060943796 1.04560599
Anserine 10.84955111 8.840028113 6.14111891 11.66537914 5.920933138 6.364820904 8.118364704 6.305722264 4.537859445 4.562002718 4.963582247 4.341374916 7.480771917 4.561162839 3.966415369 5.57102482 5.956072062 3.415839938 4.514226768 3.031593934 2.447914576 2.99188582 4.483858401 0.783119774
Glucose 1-phosphate 4.441903313 3.998393488 2.866808771 4.800030072 3.209040786 2.750843514 4.160603745 3.267939236 2.972308686 3.084904266 2.793351046 2.726748513 3.807693398 2.941736921 2.25829161 3.192473216 3.076122269 1.756778962 2.75631761 1.466266187 1.12601812 1.799581762 2.473406912 0.846436008
D-Arginine 4.369344319 4.264853857 3.603333832 6.017482322 4.43944388 3.946019641 4.114023472 3.392047697 3.199625585 3.23259971 3.180435249 2.941279079 4.018135422 4.65716016 3.306778774 5.036592265 3.498468558 2.321017263 3.04948052 1.430361102 1.009766189 2.143161455 2.791825362 1.020516198
DL-Arginine-6C13 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25
Methionylleucine 2.121423451 2.229973968 2.239839596 2.033523042 2.251907026 2.216094516 2.200767336 2.237480325 2.220235381 2.277470048 2.275851374 2.201491918 2.46529062 2.232712452 2.402269636 2.196541295 2.32306229 2.397928491 2.295859441 2.316178067 2.432200433 2.347697643 2.354927833 2.542497265
Secogalioside 0.005779826 0.04044899 0.005577907 0.006338711 0.006216721 0.005294372 0.003715388 0.005736203 0.011347834 0.020587386 0.034025637 0.019797805 0.006526299 0.009573409 0.008372746 0.008577776 0.00549721 0.002749846 0.01217005 0.006504592 0.006560514 0.013322943 0.00611685 0.01974457
lys-thr 0.036446224 0.007099311 0.015626231 0.037111671 0.008464163 0.020651631 0.003989946 0.003432929 0.009632827 0.014084033 0.006805178 0.005839681 0.004413779 0.011924228 0.009571414 0.017218272 0.01657282 0.010866107 0.004346371 0.002822665 0.003605137 0.00340942 0.003478632 0.003148535
gamma-L-Glutamylputrescine 0.171787822 0.221869405 0.095122853 0.171524988 0.053610469 0.064084451 0.116399063 0.085809767 0.245488218 0.241454424 0.037765649 0.030897129 0.086249718 0.048373352 0.047923461 0.024794424 0.051141453 0.029496604 0.031145432 0.015203278 0.054316005 0.230284388 0.014491955 0.005359175
L-Carnitinamide 0.36103329 0.432258981 0.31979495 0.470839673 0.337812924 0.381737992 0.424097538 0.331797992 0.226689524 0.258925445 0.239577799 0.213050223 0.261792053 0.304988279 0.205226029 0.323755456 0.284656859 0.165613245 0.235606491 0.149115368 0.105020862 0.119391236 0.221893378 0.062064705
Gly-Lys 0.020029035 0.041513724 0.023847034 0.061372644 0.016319831 0.017261036 0.012432447 0.018623533 0.078432443 0.052653464 0.009966742 0.004097069 0.003884525 0.015561037 0.019840641 0.013020734 0.029107853 0.024318164 0.002604203 0.002111281 0.01472632 0.104304737 0.004668918 0.002081739
(E)-progabide 0.080491632 0.092188253 0.077536503 0.100558029 0.088382049 0.095000397 0.108064521 0.04058906 0.027099085 0.064161812 0.05375692 0.060947218 0.07658948 0.083070037 0.051517811 0.089624128 0.085061378 0.051020797 0.071906806 0.049587307 0.040360724 0.034170071 0.051883615 0.013773795
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Standardized name Formula Exact mass Super class Main class Sub class
Trifluoromethanesulfonic acid -
Zonisamide Zonisamide C8H8N2O3S 212.0256 Benzenoids Benzenes Other benzenes
MFCD12546417 -
4-vinylphenol sulfate 4-Hydroxystyrene C8H8O 120.0575 Polyketides Phenylpropanoids Cinnamic acids
4-phenolsulfonic acid -
2_4-Dihydroxybenzoicacid -
Diaveridine -
Myristyl sulfate -
3,7-Dihydroxy-2-(3-hydroxyphenyl)-5-chromanesulfinic acid -
C-Veratroylglycol -
2-Ethylhexyl sulfate -
p-cresolsulfatepotassium;p-Cresolsulfate -
4-Dodecylbenzenesulfonic acid 4-Dodecylbenzenesulfonic acid C18H30O3S 326.1916 Benzenoids Benzenes Benzenesulfonic acids
4-Undecylbenzenesulfonic acid -
Indoxylsulfate Indoxyl sulfate C8H7NO4S 213.0096 Alkaloids Tryptophan alkaloids Simple indole alkaloids
Ostruthin Ostruthin C19H22O3 298.1569 Prenol Lipids Isoprenoids Other Isoprenoids
2,2'-Methylenebis(4-methyl-6-tert-butylphenol) -
Dodecyl sulfate Blasticidin S C17H26N8O5 422.2026 Carbohydrates Monosaccharides Sugar acids
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid -
3-(Pyrazol-1-yl)-L-alanine 3-(Pyrazol-1-yl)-L-alanine C6H9N3O2 155.0695 Organic acids Amino acids and peptides Amino acids
Geranylacetate Geranyl acetate C12H20O2 196.1463 Fatty Acyls Fatty esters Wax monoesters
[FA(6:1)]2-hexenal -
(-)-trans-Carveol trans-Carveol C10H16O 152.1201 Prenol Lipids Isoprenoids C10 isoprenoids
3-BHA -
Dexamisole -
Dimethylaminopropionylphenothiazine -
Xanthoxin;Methoxsalen -
PC4959775 -
Docosatetraenoic acid Docosatetraenoic acid C22H36O2 332.2715 Fatty Acyls Fatty acids Unsaturated FA
[FA(22:0)]13Z-docosenoicacid cis-Erucic acid C22H42O2 338.3185 Fatty Acyls Fatty acids Unsaturated FA
[FA(20:0)]11Z-eicosenoicacid cis-Gondoic acid C20H38O2 310.2872 Fatty Acyls Fatty acids Unsaturated FA
[FA(22:5)]7Z_10Z_13Z_16Z_19Z-docosapentaenoicacid -
[Similar to: trans-10-Heptadecenoic Acid; ΔMass: -10.0933 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
8_11_14-Eicosatrienoicacid -
2-Mercaptobenzothiazole -
1-Hydroxy-1-[1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea -
Arachidonic acid Arachidonic acid C20H32O2 304.2402 Fatty Acyls Fatty acids Unsaturated FA
anacardic acid Anacardic acid C22H32O3 344.2351 Benzenoids Benzenes Benzoic acids
Docosahexaenoic Acid Docosahexaenoic acid C22H32O2 328.2402 Fatty Acyls Fatty acids Unsaturated FA
(6Z)-Octadecenoicacid 6-Octadecylenic acid C18H34O2 282.2559 Fatty Acyls Fatty acids Unsaturated FA
(R)-10-Hydroxystearate -
FG7175000 -
3-Methyldioxyindole 3-Methyldioxyindole C9H9NO2 163.0633 Organoheterocyclic compounds Indolines Indolines
[FA(18:2)]9Z_11E-octadecadienoicacid -
Palmitoleicacid Palmitoleic acid C16H30O2 254.2246 Fatty Acyls Fatty acids Unsaturated FA
Vanillyl alcohol 4-Hydroxy-3-methoxybenzenemethanol C8H10O3 154.0630 Polyketides Phenolic acids Phenolic acids
Myristicacid Myristic acid C14H28O2 228.2089 Fatty Acyls Fatty acids Saturated FA
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone -
Hexyl 2-furoate -
1-(3_4-dimethoxylphenyl)ethane-1_2-diol -
1-Thio-beta-D-glucopyranose -
1-Cyclohexenecarboxylic Acid Cyclohex-1-enecarboxylic acid C7H10O2 126.0681 Organic acids Carboxylic acids Carboxylic acids
8-Hydroxy-5,6-octadienoic acid -
3-Hydroxycyclohexanone -
Veliparib -
1-[1-(1-Benzothiophen-2-yl)ethyl]urea -
[FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid -
Azapropazone -
3-Oxododecanoicacid 3-Oxododecanoic acid C12H22O3 214.1569 Fatty Acyls Fatty acids Oxo FA
2-(Methyldithio)isobutyraldehyde -
p-Toluenesulfonic acid -
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside -
9-Hydroxy-10-undecenoic acid (S)-9-Hydroxy-10-undecenoic acid C11H20O3 200.1412 Fatty Acyls Fatty acids Hydroxy FA
(2S_3S)-2-Hydroxytridecane-1_2_3-tricarboxylate -
bis(4-Octylphenyl)amine -
Methyl(2E_6E)-(10R_11S)-10_11-epoxy-3_7_11-trimethyltrideca-2_6-dienoate -
3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione -
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate -
4-Hydroxy-5-methoxy-4-[2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]octan-6-one -
4-(Heptyloxy)benzoic acid -
Butopyronoxyl -
Uplandicine Uplandicine C17H27NO7 357.1788 Alkaloids Alkaloids Other alkaloids
4-Octyl-1,3-cyclopentanedione -
[6]-Gingerol Gingerol C17H26O4 294.1831 Benzenoids Phenols Other phenols
Botrydial Botrydial C17H26O5 310.1780 Prenol Lipids Isoprenoids C15 isoprenoids
AC 45594 -
10-Oxodecanoate 10-Oxodecanoic acid C10H18O3 186.1256 Fatty Acyls Fatty acids Oxo FA
Artemotil -
[FAoxo(4:0)]11-oxo-5Z_9_12E_14E-prostatetraenoicacid -
Capsidiol -
3-Hydroxytridecanoic acid -
(+)-Bornane-2_5-dione -
9-Oxononanoicacid 9-Oxo-nonanoic acid C9H16O3 172.1099 Fatty Acyls Fatty acids Oxo FA
carbazeran -
Famciclovir -
Reproterol -
ARECOLINE Arecoline C8H13NO2 155.0946 Alkaloids Alkaloids Other alkaloids
UNII:V9Q7UUZ15U -
(+/-)-6-Hydroxy-3-oxo-alpha-ionone -
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid C13H18O4 238.1205 Fatty Acyls Fatty acids Fatty acids
Benzyl2-methyl-3-oxobutanoate Benzyl 2-methyl-3-oxobutanoate C12H14O3 206.0943 Benzenoids Benzenes Benzyloxycarbonyls
Cuauhtemone Cuauhtemone C15H24O3 252.1725 Prenol Lipids Isoprenoids C15 isoprenoids
Dimetofrine -
4-Coumarylalcohol 4-Coumaryl alcohol C9H10O2 150.0681 Polyketides Flavonoids Coumaric acids
(+)-exo-5-Hydroxycamphor -
9_12-Dioxododecanoicacid -
3,4,5-trimethoxyhydrocinnamic acid -
1,3-Nonanediol acetate -
Diethyl phthalate Diethyl phthalate C12H14O4 222.0892 Polyketides Phenolic acids Phenolic acids
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol -
7-deoxyloganetin -
RI2735000 -
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one -
Metanephrine L-Metanephrine C10H15NO3 197.1052 Benzenoids Phenols Methoxyphenols
[FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid -
2,2'-Sulfinyldiacetic acid -
[Similar to: 19(R)-hydroxy Prostaglandin F1?; ΔMass: -200.2321 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid -
2_7-Anhydro-alpha-N-acetylneuraminicacid -
Dodecanedioicacid Dodecanedioic acid C12H22O4 230.1518 Fatty Acyls Fatty acids Dicarboxylic acids
(2S)-3-Hydroxy-1,2-propanediyl dibutanoate -
3-Hydroxynonanoic acid -
cartazolate -
[FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid -
proxan -
N-Undecanoylglycine N-Undecanoylglycine C13H25NO3 243.1834 Organic acids Amino acids and peptides Amino acids
Gabaculine -
cis-2-Carboxycyclohexyl-acetic acid cis-2-Carboxycyclohexyl-acetic acid C9H14O4 186.0892 Fatty Acyls Fatty acids Dicarboxylic acids
2-Methyl-6-oxohepta-2_4-dienal -
imolamine -
Balfourodinine -
Ethanal tetramer -
(1S,2S,3R,6S,1'S,2'S,3'R,6'S)-6,6'-Iminobis[4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol] -
zinniol -
MFCD00153469 -
[Similar to: Sorbitan monopalmitate; ΔMass: -274.2516 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
Dimethyl (3-oxocyclohexyl)malonate -
n-Butyl lactate -
4-Nitroacetophenone 4-Nitroacetophenone C8H7NO3 165.0426 Organic oxygen compounds Carbonyl compounds Alkyl-phenylketones
3-Methoxy-4-hydroxyphenylethyleneglycol Vanylglycol C9H12O4 184.0736 Benzenoids Phenols Methoxyphenols
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid C11H18O4 214.1205 Organoheterocyclic compounds Lactones Gamma butyrolactones
L-Hypoglycin -
5-Hydroxyconiferylalcohol -
2_5_6-Trihydroxy-5_6-dihydroquinoline -
4-Methoxyaniline -
3-Amino-3-(4-hydroxyphenyl)propanoate beta-Tyrosine C9H11NO3 181.0739 Organic acids Amino acids and peptides Amino acids
1-(4-Hydroxyphenyl)-2-aminoethanol -
N8ONU3L3PG -
Nicotinamide Niacinamide C6H6N2O 122.0480 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids
Sesamex -
2-Formylglutarate -
Pantetheine Pantetheine C11H22N2O4S 278.1300 Organic acids Amino acids and peptides Amino acids
Tiglylcarnitine CAR 4:1;2Me C12H21NO4 243.1471 Fatty Acyls Fatty esters Acyl carnitines
PG(16:1(9Z)/18:1(9Z)) PG 16:1(9Z)/18:1(9Z)* Glycerophospholipids Glycerophosphoglycerols PG
1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine -
1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) -
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion -
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) PG 18:0_18:1 C42H81O10P 776.5567 Glycerophospholipids Glycerophosphoglycerols PG
Pantothenol Pantothenol C9H19NO4 205.1314 Fatty Acyls Fatty amides N-acyl amines
5'-Methylthioadenosine 5'-Methylthioadenosine C11H15N5O3S 297.0896 Nucleic acids Purines Purine ribonucleosides
Thymidine Thymidine C10H14N2O5 242.0903 Nucleic acids Pyrimidines Pyrimidine deoxyribonucleosides
Oleic acid-d17 -
8-Amino-7-oxononanoate 8-Amino-7-oxononanoic acid C9H17NO3 187.1208 Fatty Acyls Fatty acids Keto FA
[Similar to: (2-{[(1S,11aS)-7-(1,3-Benzodioxol-5-yl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid; ΔMass: -270.1054 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: Uridine; ΔMass: 0.0981 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
Mesaconic acid Mesaconic acid C5H6O4 130.0266 Fatty Acyls Fatty acids Dicarboxylic acids
Undecanedioic acid Undecanedioic acid C11H20O4 216.1362 Fatty Acyls Fatty acids Dicarboxylic acids
3,4-Dihydrocyclopenta(cd)pyrene -
(1S_3R_4S)-3_4-Dihydroxycyclohexane-1-carboxylate -
2-Hydroxymethylserine -
Allopurinol Allopurinol C5H4N4O 136.0385 Nucleic acids Pyrimidines Other pyrimidines
Uridine Uridine C9H12N2O6 244.0695 Nucleic acids Pyrimidines Pyrimidine ribonucleosides
N2-Acetyl-L-aminoadipyl-delta-phosphate -
2-AMINO-3,4-DIMETHYLIMIDAZO(4,5-F)QUINOLINE -
3-Hydroxysebacic acid 3-Hydroxysebacic acid C10H18O5 218.1154 Fatty Acyls Fatty acids Hydroxy FA
Acetyl-L-carnitine CAR 2:0 C9H17NO4 203.1158 Fatty Acyls Fatty esters Acyl carnitines
Hexanoylglycine Hexanoylglycine C8H15NO3 173.1052 Organic acids Amino acids and peptides Amino acids
(2R)-1-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxy-2-propanyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate -
[Similar to: Docosahexaenoic acid; ΔMass: 197.0464 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
1-arachidonoyl-sn-glycero-3-phosphoethanolamine LPE 20:4/0:0 C25H44NO7P 501.2855 Glycerophospholipids Glycerophosphoethanolamines LPE
O-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-Docosapentaenoyloxy]-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine -
O-[{(2R)-3-(Docosanoyloxy)-2-[(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine -
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctadecanoate -
O-(Hydroxy{(2R)-3-[(11Z,14Z)-11,14-icosadienoyloxy]-2-[(15Z)-15-tetracosenoyloxy]propoxy}phosphoryl)-L-serine -
alpha-L-Arabinose -
O-[{(2R)-2-(Docosanoyloxy)-3-[(11Z)-11-icosenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine -
Adipic acid Adipic acid C6H10O4 146.0579 Fatty Acyls Fatty acids Dicarboxylic acids
Sedoheptulose Glucoheptulose C7H14O7 210.0740 Carbohydrates Monosaccharides Heptoses
Diethyl phosphate Diethylphosphate C4H11O4P 154.0395 Organic acids Phosphate esters Dialkyl phosphates
(R)(-)-Allantoin (R)-Allantoin C4H6N4O3 158.0440 Organoheterocyclic compounds Azoles Imidazolidines
Phenylmethanesulfonylfluoride -
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate -
2-(acetylamino)-4-(methylthio)butanoic acid -
MFCD00020424 -
1-Oleoyl-2-hydroxy-sn-glycero-3-PE LPE 18:1/0:0 C23H46NO7P 479.3012 Glycerophospholipids Glycerophosphoethanolamines LPE
[Similar to: (+/-)-CP 47,497-C8-Homolog; ΔMass: 197.0464 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: Docosahexaenoic acid; ΔMass: 197.0463 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: 11(Z)-Eicosenoic acid; ΔMass: 197.0462 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: trans-10-Heptadecenoic Acid; ΔMass: 233.0464 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-3-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine -
Xanthine Xanthine C5H4N4O2 152.0334 Nucleic acids Purines Xanthines
[Similar to: Adrenic acid; ΔMass: 197.0465 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: 5,7-dimethyl-2-[(3-nitro-2-pyridyl)thio][1,2,4]triazolo[1,5-a]pyrimidine; ΔMass: -46.1438 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
5-[(2E,17E)-19-Hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2(5H)-furanone -
[Similar to: trans-10-Heptadecenoic Acid; ΔMass: 233.0465 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
1-Palmitoyl-2-hydroxy-sn-glycero-3-PE LPE 16:0/0:0 C21H44NO7P 453.2855 Glycerophospholipids Glycerophosphoethanolamines LPE
1-Stearoyl-2-hydroxy-sn-glycero-3-PE LPE 18:0/0:0 C23H48NO7P 481.3168 Glycerophospholipids Glycerophosphoethanolamines LPE
4-chloro-1H-indazol-3-amine -
1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-l-serine -
gamma-thiomethyl glutamate -
Xanthosine Xanthosine C10H12N4O6 284.0757 Nucleic acids Purines Purine ribonucleosides
ETHYL PROPYL DISULFIDE -
3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)-1,2-propanedione -
glycyclamide -
D-Arabitol Arabitol C5H12O5 152.0685 Carbohydrates Monosaccharides Sugar alcohols
Fasoracetam Fasoracetam C10H16N2O2 196.1212 Organic acids Amino acids and peptides Amino acid amides
5836 Inosine Inosine C10H12N4O5 268.0808 Nucleic acids Purines Purine ribonucleosides
N-(6-Aminohexanoyl)-6-aminohexanoate -
[Similar to: 5,7-dimethyl-2-[(3-nitro-2-pyridyl)thio][1,2,4]triazolo[1,5-a]pyrimidine; ΔMass: -45.2288 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate -
O-{Hydroxy[2-hydroxy-3-(stearoyloxy)propoxy]phosphoryl}serine -
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid -
1-Deoxy-L-mannitol -
Leucyltyrosine Leu-Tyr C15H22N2O4 294.1580 Organic acids Amino acids and peptides Dipeptides
Troxipide -
Leu-Val Leu-Val C11H22N2O3 230.1630 Organic acids Amino acids and peptides Dipeptides
D-(+)-Tryptophan D-Tryptophan C11H12N2O2 204.0899 Organic acids Amino acids and peptides Amino acids
2-(beta-D-Glucosyl)-sn-glycerol -
4-Imidazolone-5-propanoate 4-Imidazolone-5-propionic acid C6H8N2O3 156.0535 Alkaloids Histidine alkaloids Imidazole alkaloids
DL-Phenylalanine-6C13 -
L-Phenylalanine Phenylalanine C9H11NO2 165.0790 Organic acids Amino acids and peptides Amino acids
(17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione -
Clostebol acetate -
8-Azaadenosine 8-Azaadenosine C9H12N6O4 268.0920 Organic oxygen compounds Organooxygen compounds Organooxygen compounds
Patellamide C -
L-Serine, anhydride with 5′-adenylic acid (1:1) -
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid -
Casodex -
Guanosine Guanosine C10H13N5O5 283.0917 Nucleic acids Purines Purine ribonucleosides
Ala-Tyr(Alanyltyrosine) -
N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysine N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine C20H22N2O8 418.1376 Benzenoids Benzamides Hippuric acids
N-Acetyl-beta-D-galactosamine -
Terephthalic acid Terephthalic acid C8H6O4 166.0266 Polyketides Phenolic acids Phenolic acids
Pantothenicacid(VitaminB5) Pantothenic acid C9H17NO5 219.1107 Organic acids Amino acids and peptides Amino acids
(+)-Gallocatechin -
3,5,7-Trihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexyl)-6-methoxy-4H-chromen-4-one -
Fludorex -
2,3-Diphenylpyrazine -
geranyl phosphate -
trans-3-Hydroxycotinineglucuronide trans-3-Hydroxycotinine glucuronide C16H20N2O8 368.1220 Carbohydrates Monosaccharides Monosaccharides
8-Hydroxyclomipramine -
Rosoxacin -
6-Hydroxyprotopine -
5-{7-[2-Chloro-4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole -
Manumycin -
MFCD00025555 -
[Similar to: NP-012213; ΔMass: -817.5198 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
C1'-C9-Glycosylated UWM6 -
Ivabradine -
Phenylacetylglycine dimethylamide Ralgin C12H16N2O2 220.1212 Benzenoids Anilides Anilides
Dimefox -
L-Tyrosine Tyrosine C9H11NO3 181.0739 Organic acids Amino acids and peptides Amino acids
DL-Lactic Acid -
1_3_7-Trimethyluricacid -
gamma-Glu-gln gamma-Glutamylglutamine C10H17N3O6 275.1117 Organic acids Amino acids and peptides Dipeptides
pro-met Pro-Met C10H18N2O3S 246.1038 Organic acids Amino acids and peptides Dipeptides
tolpyrramide -
clazolam -
Cyclopenol -
L-Threonicacid Threonic acid C4H8O5 136.0372 Carbohydrates Monosaccharides Sugar acids
ON1225000 -
Kasugamycin -
Secnidazole -
2-Naphthyl N-acetylphenylalaninate -
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate -
Methylsuccinic acid Methylsuccinic acid C5H8O4 132.0423 Fatty Acyls Fatty acids Dicarboxylic acids
Uric acid Uric acid C5H4N4O3 168.0283 Nucleic acids Purines Xanthines
cis-Aconiticacid cis-Aconitic acid C6H6O6 174.0164 Organic acids TCA acids TCA acids
MFCD00798466 -
formyl-isoglutamine -
Benzoic acid Benzoic acid C7H6O2 122.0368 Polyketides Phenolic acids Phenolic acids
Laninamivir -
L-(+)-Lactic acid Lactic acid C3H6O3 90.0317 Organic acids Short-chain acids Short-chain acids
his-asp His-Asp C10H14N4O5 270.0964 Organic acids Amino acids and peptides Dipeptides
1D-chiro-inositol 1D-chiro-Inositol C6H12O6 180.0634 Organic oxygen compounds Alcohols and polyols Inositols
5-hydroxy-2_4-dioxopentanoate -
Pregabalin Pregabalin C8H17NO2 159.1259 Organic acids Amino acids and peptides Amino acids
ENADENINE -
Glycerophosphoglycerol sn-Glycero-3-phosphoglycerol C6H15O8P 246.0505 Organic acids Organic phosphoric acids Organic phosphoric acids
Creatine Creatine C4H9N3O2 131.0695 Organic acids Amino acids and peptides Amino acids
Nitrilotriaceticacid Nitrilotriacetic acid C6H9NO6 191.0430 Organic acids Amino acids and peptides Amino acids
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol -
N-Glycolylneuraminicacid N-Glycolylneuraminic acid C11H19NO10 325.1009 Carbohydrates Monosaccharides Sugar acids
5,9-Dihydroxy-10-methoxy-11-methylfuro[2,3-c]acridin-6(11H)-one -
N-Acetyl-L-2-amino-6-oxopimelate -
2,4-Dinitrotoluene 2,4-Dinitrotoluene C7H6N2O4 182.0328 Benzenoids Benzenes Toluenes
N5-(L-1-Carboxyethyl)-L-ornithine -
2_2'-Iminodipropanoate -
4-Oxoproline 4-Oxo-proline C5H7NO3 129.0426 Organic acids Amino acids and peptides Amino acids
Tilnoprofen arbamel -
1-(3-Phenyl-1H-1,2,4-triazol-5-yl)urea -
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid -
N5-Ethyl-L-glutamine N(5)-Ethyl-glutamine C7H14N2O3 174.1004 Organic acids Amino acids and peptides Amino acids
3-Phosphonopyruvate -
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine -
4-Amino-2-methyl-5-phosphomethylpyrimidine 4-Amino-2-methyl-5-phosphomethylpyrimidine C6H10N3O4P 219.0409 Nucleic acids Pyrimidines Other pyrimidines
DL-Erythrono-1_4-lactone;Erythrono-1_4-lactone -
AminoDHQ AminoDHQ C7H11NO5 189.0637 Organic acids Amino acids and peptides Amino acids
2-Aminomuconate 2-Aminomuconic acid C6H7NO4 157.0375 Organic acids Amino acids and peptides Amino acids
Maleamic acid Maleamate C4H5NO3 115.0269 Fatty Acyls Fatty acids Unsaturated FA
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid -
sn-glycero-3-Phosphoethanolamine sn-Glycero-3-phosphoethanolamine C5H14NO6P 215.0559 Organic acids Organic phosphoric acids Organic phosphoric acids
D-(-)-Glutamine D-Glutamine C5H10N2O3 146.0691 Organic acids Amino acids and peptides Amino acids
N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysinamide -
O-Phosphorylethanolamine Phosphoethanolamine C2H8NO4P 141.0191 Organic acids Phosphate esters Phosphoethanolamines
Cholinephosphate Choline phosphate C5H14NO4P 183.0660 Organic nitrogen compounds Cholines Cholines
N-Acetyl-beta-D-glucosaminylamine N-Acetyl-beta-glucosaminylamine C8H16N2O5 220.1059 Carbohydrates Monosaccharides Amino sugars
Valerosidatum -
2_6-Diaminoheptanedioicacid -
L-gamma-Glutamyl-L-leucine gamma-Glutamylleucine C11H20N2O5 260.1372 Organic acids Amino acids and peptides Dipeptides
glu-ser Glu-Ser C8H14N2O6 234.0852 Organic acids Amino acids and peptides Dipeptides
4-Coumaroylshikimate -
mebutamate -
L(+)-Citrulline;2-Amino-5-uredovalerate -
Proclavaminicacid Proclavaminic acid C8H14N2O4 202.0954 Organoheterocyclic compounds Beta lactams Beta lactams
Threonylserine Thr-Ser C7H14N2O5 206.0903 Organic acids Amino acids and peptides Dipeptides
D-myo-Inositol1_2-cyclicphosphate -
L-gamma-Glutamyl-L-valine gamma-Glutamylvaline C10H18N2O5 246.1216 Organic acids Amino acids and peptides Dipeptides
afegostat -
EDDA -
Isopropyl-b-D-thioglucopyranoside -
asn-val Asn-Val C9H17N3O4 231.1219 Organic acids Amino acids and peptides Dipeptides
Miglitol Miglitol C8H17NO5 207.1107 Alkaloids Lysine alkaloids Piperidine alkaloids
({[5,10,10-Trihydroxy-2,6-diimino-9-(sulfooxy)octahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid -
[Similar to: Uridine monophosphate (UMP); ΔMass: -76.0601 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
DL-3-Aminoisobutyric acid 3-Aminoisobutanoic acid C4H9NO2 103.0633 Fatty Acyls Fatty acids Amino FA
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal -
Gly-Ser Gly-Ser C5H10N2O4 162.0641 Organic acids Amino acids and peptides Dipeptides
Ser-Ser Ser-Ser C6H12N2O5 192.0746 Organic acids Amino acids and peptides Dipeptides
Glycylglutamine Gly-Gln C7H13N3O4 203.0906 Organic acids Amino acids and peptides Dipeptides
1-Deoxy-D-altro-heptulose7-phosphate 1-Deoxy-D-altro-heptulose 7-phosphate C7H15O9P 274.0454 Carbohydrates Monosaccharides Monosaccharide phosphates
Inosinic acid IMP C10H13N4O8P 348.0471 Nucleic acids Purines Purine rNMP
3_5-Dihydroxy-phenylglycine -
N-Acetyl-1-aspartylglutamic acid -
L-Glutamic acid Glutamic acid C5H9NO4 147.0532 Organic acids Amino acids and peptides Amino acids
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate C9H19O11P 334.0665 Carbohydrates Monosaccharides Monosaccharide phosphates
[Similar to: Adenosine 5'-monophosphate; ΔMass: -99.0874 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
D-Saccharicacid Glucaric acid C6H10O8 210.0376 Fatty Acyls Fatty acids Dicarboxylic acids
D-Xylulose 5-phosphate Xylulose 5-phosphate C5H11O8P 230.0192 Carbohydrates Monosaccharides Monosaccharide phosphates
2-Sulfosuccinic acid -
MFCD00037215 -
[Similar to: Adenosine 5'-monophosphate; ΔMass: -99.0873 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: Adenosine 5'-monophosphate; ΔMass: -98.9620 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
Glu-Gly Glu-Gly C7H12N2O5 204.0746 Organic acids Amino acids and peptides Dipeptides
D-Mannose 6-phosphate Mannose 6-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Monosaccharide phosphates
Neuraminicacid Neuraminic acid C9H17NO8 267.0954 Carbohydrates Monosaccharides Sugar acids
N-Acetyl-alpha-D-glucosamine1-phosphate -
asp-gln Asp-Gln C9H15N3O6 261.0961 Organic acids Amino acids and peptides Dipeptides
L-Aspartic acid Aspartic acid C4H7NO4 133.0375 Organic acids Amino acids and peptides Amino acids
carglumic acid Carglumic acid C6H10N2O5 190.0590 Organic acids Amino acids and peptides Amino acids
ser-asp Ser-Asp C7H12N2O6 220.0695 Organic acids Amino acids and peptides Dipeptides
Ggamma-L-Glutamyl-L-glutamicacid -
Carnosine(beta-alanyl-L-histidine) -
Anserine Anserine C10H16N4O3 240.1222 Organic acids Amino acids and peptides Dipeptides
Glucose 1-phosphate Glucose 1-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Monosaccharide phosphates
D-Arginine D-Arginine C6H14N4O2 174.1117 Organic acids Amino acids and peptides Amino acids
DL-Arginine-6C13 -
Methionylleucine Met-Leu C11H22N2O3S 262.1351 Organic acids Amino acids and peptides Dipeptides
Secogalioside Secogalioside C17H24O12 420.1268 Organic oxygen compounds Organooxygen compounds Organooxygen compounds
lys-thr Lys-Thr C10H21N3O4 247.1532 Organic acids Amino acids and peptides Dipeptides
gamma-L-Glutamylputrescine gamma-Glutamylputrescine C9H19N3O3 217.1426 Alkaloids Ornithine alkaloids Polyamines
L-Carnitinamide -
Gly-Lys Gly-Lys C8H17N3O3 203.1270 Organic acids Amino acids and peptides Dipeptides
(E)-progabide -
METABOLITES_END
#END