#METABOLOMICS WORKBENCH sbhattacharya_20230405_113548 DATATRACK_ID:3844 STUDY_ID:ST002551 ANALYSIS_ID:AN004200 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 POSITIVE
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_14dpi_POS 159201_2_CNTF_ONC_OS_14dpi_POS 159201_3_CNTF_ONC_OS_14dpi_POS 159200_2_GREENL_ONC_OS_14dpi_POS 159200_3_GREENL_ONC_OS_14dpi_POS 175516_1_GREENL_ONC_OS_14dpi_POS 158618_2_CNTF_CTL_OD_14dpi_POS 159200_1_GREENL_CTL_OD_14dpi_POS 159200_3_GREENL_CTL_OD_14dpi_POS 159201_1_CNTF_CTL_OD_14dpi_POS 159201_3_CNTF_CTL_OD_14dpi_POS 175516_2_GREENL_CTL_OD_14dpi_POS 180969_1_CNTF_ONC_OS_7dpi_POS 180969_2_CNTF_ONC_OS_7dpi_POS 180969_3_CNTF_ONC_OS_7dpi_POS 180968_1_GREENL_ONC_OS_7dpi_POS 180968_2_GREENL_ONC_OS_7dpi_POS 180968_3_GREENL_ONC_OS_7dpi_POS 180968_1_GREENL_CTL_OD_7dpi_POS 180968_2_GREENL_CTL_OD_7dpi_POS 180968_3_GREENL_CTL_OD_7dpi_POS 180969_1_CNTF_CTL_OD_7dpi_POS 180969_2_CNTF_CTL_OD_7dpi_POS 180969_3_CNTF_CTL_OD_7dpi_POS
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
Bis(2-ethylhexyl)adipate 19.9238325 23.06085265 7.673421931 13.08560131 17.75272039 5.795981669 21.90555188 2.242852395 20.09033111 3.313382333 14.46587582 7.791247071 12.86560381 17.66512232 15.36143615 15.33309433 34.25976083 6.561964192 14.17516431 18.9984102 11.3262786 0.204540649 0.714774838 0.733073649
Tetradecanedioicacid 2.32109875 2.259937692 0.729079645 1.400614731 1.933159048 1.046199822 2.47834639 0.212772343 2.189690269 0.889143388 1.571990092 1.037285912 2.278650025 1.434094167 1.872006584 1.409046608 3.270882596 1.146226342 1.468025905 1.858437351 0.094220011 0.127484321 0.161118891 0.124435257
dilauroyl peroxide 1.292767294 0.593389323 0.178477634 0.398761702 0.601878139 0.144881882 0.995186713 0.077605186 0.828506039 0.058970732 0.444954749 0.257412248 0.464122429 0.702100286 0.475409485 0.380933698 0.580221401 0.114164054 0.432483199 0.356808833 0.16926341 0.017939372 0.01969083 0.021872859
3-{5-[(2S)-2-Amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N,N,N-trimethyl-1-propanaminium 0.165998494 0.167085279 0.093551003 0.112477295 0.202832933 0.055186811 0.174596525 0.047211722 0.123965679 0.062745143 0.247009319 0.118174294 0.141270877 0.247365007 0.182184616 43.72165158 83.99907777 25.19522347 0.118828181 68.21980137 32.16087401 0.30694276 2.487848747 0.244895675
DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2] 8.941724187 11.76420301 2.751476801 9.068232086 5.684515794 2.406449043 27.42281151 3.522530866 15.6366202 1.888684773 13.32988346 8.267066437 16.98726883 9.107306045 6.188670796 8.194602488 10.74984032 3.282500923 15.23739655 7.325479431 4.769469219 0.0350289 0.784605096 0.041282018
Glycerol phenylbutyrate 0.987617495 1.083529952 0.246334415 0.768904693 0.757805897 0.18542792 1.386499375 0.041112887 1.037379087 0.090176091 0.702264304 0.264653963 1.77395123 0.918150311 1.029989072 0.990525034 2.54712058 0.456911856 0.889933717 1.026388416 0.624629332 0.014856689 0.017310992 0.017983576
DROMOSTANOLONE TETRAHYDROPYRANYL ETHER 0.547601304 2.111459369 0.39217097 0.998799138 0.848254027 0.667324692 1.969700673 0.132247831 0.970332328 0.064755282 1.039546165 0.503694114 1.859724284 0.615407567 0.424984929 0.652464431 0.75001987 0.318847527 0.902102608 0.436003149 0.274085202 0.034034103 0.064243525 0.039336338
Propyl (9E)-12-hydroxy-9-octadecenoate 11.7311165 20.71536924 3.975860349 10.3834195 7.308280508 3.055195174 19.15859303 1.974161919 12.56329521 1.006638799 10.31512968 6.070352144 30.43382779 9.812992626 7.525927413 10.57157986 11.91213985 5.084705469 10.4508709 5.301936261 3.893078342 0.037158682 0.754376524 0.037374027
1-Palmitoyl-2-oleoyl-sn-glycerol 5.112136468 10.86540188 2.159653848 5.497870284 4.759308937 2.02014882 16.12146848 1.528575286 10.58340315 0.80580637 9.019443845 5.063871255 18.94875475 4.81341036 4.336554505 6.409591281 7.456708317 3.863820063 10.48883295 5.071309452 3.683931928 0.031238243 0.656681301 0.036847703
1,4-Anhydro-6-O-dodecanoyl-2,3-bis-O-(2-hydroxyethyl)-D-glucitol 139.1149156 3.09743806 29.8520289 22.87970758 7.935148114 9.169391115 13.59893755 16.22255685 9.305135163 6.296546225 15.43914627 95.80916902 1.972948084 9.819711137 12.97244791 14.12417484 53.79840487 59.24450391 1.694237829 13.42970586 15.27710106 10.59901067 8.888779309 2.413770623
[FA(20:4)]5Z_8Z_11Z_14Z-eicosatetraenoicacid 2.720847279 4.476918438 1.462045719 2.99231071 2.404223503 1.490563762 5.033607781 0.536561667 3.127639957 0.422342242 2.931004491 1.838273637 6.210558273 2.870268175 2.23554065 2.417174939 3.463350411 1.301576948 2.824125433 1.625427811 1.341089252 0.101926178 0.344193486 0.150333133
MFCD00133175 0.756979338 0.715309491 0.736722264 0.463803932 0.472140203 0.586023625 0.540152756 0.248927282 0.946990732 0.29066978 0.333461563 1.101565353 4.099192761 0.535510577 1.692280169 0.435394629 0.681709312 1.461815495 0.474219566 0.544910093 0.288394026 0.353350984 0.228210831 0.277602345
11-cis-Retinol 2.720847279 4.476918438 1.462045719 2.99231071 2.404223503 1.490563762 5.033607781 0.536561667 3.127639957 0.422342242 2.931004491 1.838273637 6.210558273 2.870268175 2.23554065 2.417174939 3.463350411 1.301576948 2.824125433 1.625427811 1.341089252 0.101926178 0.344193486 0.150333133
Oxibendazole 58.17412889 72.59735037 66.65845852 77.60888121 51.52752389 53.4243841 72.87695236 73.49666435 83.44842171 74.63165516 74.40568076 42.9341906 41.67271464 72.2706022 65.26870394 48.0508898 77.26153873 86.88681664 68.31226724 49.00707359 60.86360415 44.71638625 52.87850096 64.87604646
XJ6642800 2.217892587 3.139583694 2.47414668 0.048670171 2.68100901 2.054629877 2.656882033 1.470696506 3.493559819 1.29530849 2.690285076 2.022930183 2.325974227 2.914769929 3.74325728 2.595765836 4.637796627 3.879547463 3.333792728 3.534610924 3.404220124 0.869340516 0.937693307 2.727531256
2,4-dihydroxyheptadec-16-ynyl acetate 0.978506406 2.079041776 1.843123492 0.708047078 1.946632182 1.68696537 1.072896759 0.295221098 1.23061642 0.69989177 1.039691768 0.705812453 1.547036932 1.511153855 1.69973945 0.989223261 1.239465917 0.989510637 0.478103 0.347057443 0.296332361 0.150139816 0.253139961 0.114650102
[FA(20:0)]11Z-eicosenoicacid 2.508295137 2.72978321 0.65997434 1.817710702 1.157520338 0.438283745 3.254427574 0.309394187 1.974546826 0.250845658 1.774986166 1.002591466 4.948103323 1.689383731 1.869817964 1.587058713 2.685915418 0.750882314 1.870845593 1.04087547 0.625268824 0.122659934 0.146094389 0.150961507
(9Z)-Tetradecenoicacid 2.704038488 1.871985983 4.15228883 2.26847018 1.169946662 4.154447322 1.42145457 1.196282647 2.008500224 1.89350953 1.649917324 5.066274042 15.8894458 1.616235749 7.707472683 1.410931465 1.825893439 10.68035171 1.80180365 1.346873094 1.234140122 0.814493507 1.098301829 1.195346392
KJ9800000 84.64424393 114.9148747 81.51741687 107.7675453 85.69147762 103.2124281 104.141988 87.17716759 98.47537005 72.76251036 118.9386535 79.31650612 47.65672426 94.54038477 84.99574495 79.96071967 102.0955466 102.3277589 102.2921887 81.09866424 84.11920833 50.66826813 70.67647659 67.61178242
2-Arachidonoylglycerol 1.239180671 1.626099183 0.81751664 1.455025592 1.453875159 0.517697883 0.767990112 0.046175853 0.514691297 0.08352845 0.57945485 0.32144953 2.694534477 1.279914374 0.812240638 1.090236418 1.902588332 0.343842354 0.195808958 0.237432073 0.084603505 0.026374707 0.036515934 0.03109127
[FA(18:2)]9Z_11E-octadecadienoicacid 0.726052758 1.569384092 0.958924675 1.119702163 0.724082191 0.397570227 1.199980678 0.457338501 0.599776661 0.426470948 1.289070645 0.818322212 2.543775464 1.249207977 0.47537189 0.893795968 2.474667504 0.813508254 0.98008286 0.822373626 0.882325071 0.392472017 0.541687055 0.217355266
Methyl 5-hydroxybenzimidazolecarbamate 1.455220213 1.866697141 1.802596235 2.063709468 1.595505897 1.484887298 1.775508021 1.978158567 2.106386753 1.887325164 2.004217556 1.061747866 0.841806676 1.889796782 1.588189845 1.385639111 2.062902551 2.259931392 1.847122666 1.213638056 1.679849051 1.279557851 1.469916846 1.927604265
10-Undecenoic acid 2.395664625 1.983067248 0.515111554 2.941838985 3.766241533 4.005129978 4.641708484 1.998964616 5.19080328 2.181321895 2.317946907 3.592712297 10.43650294 4.315340962 4.521930991 4.034890639 2.090118607 7.165470521 2.063402313 1.024776898 3.689271315 0.831466488 1.991899525 3.678867096
Butyl isothiocyanate 0.899248906 1.139742948 0.799389986 0.897008132 0.851514492 0.804008327 1.009344841 0.677650253 1.398053573 0.785431797 1.027922177 0.8662862 0.794785131 1.148382945 1.25671136 1.03096318 1.632862428 1.329577588 1.286766994 1.250533114 1.270694865 0.586106678 0.39259009 1.269831403
persin 0.902809912 0.657638535 0.353280341 0.484962469 0.694149264 0.149259096 0.489461881 0.101811554 0.677333806 0.143553938 0.555834984 0.310778512 1.266880735 0.743365415 0.699270965 0.485937675 1.009740149 0.231168819 0.460473438 0.651545982 0.308991559 0.091055618 0.102360052 0.11261036
2,5,5,8a-Tetramethyl-3,5,6,8a-tetrahydro-2H-chromen-3-ol 2.799131524 1.455027552 9.684534633 7.456195448 3.021825452 5.880004807 4.568087845 1.443260274 5.256952055 4.768194382 5.295897123 11.63327278 38.77736647 6.057425644 16.49012833 4.150070154 5.712716246 17.92228273 3.883531812 5.062716821 4.497635229 1.415639516 1.59428832 2.450172574
4-Acetamido-2-amino-6-nitrotoluene 1.859176606 2.121958449 2.546916709 2.377276721 1.706231567 1.663342128 1.968128033 1.754232684 2.750356042 2.516822721 2.460323212 1.587115166 0.857874076 2.670470926 2.298619001 1.769394837 2.814272788 2.846762872 2.214565367 1.444406757 2.238104434 1.547793256 1.476984504 1.896445879
[ST(2:0)]5alpha-cholesta-8_24-dien-3beta-ol 0.751227909 1.526271475 0.511203048 0.861850394 0.27843791 0.400054896 0.549839749 0.141880864 1.592385924 0.158523068 0.255745787 0.491926036 0.704125193 1.214000055 1.108269915 0.19940932 2.79765118 0.491544886 1.157495984 1.48116788 0.823557946 0.08356197 0.097091868 0.104303008
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 7.130016491 8.499685092 10.86794385 11.54484666 8.33757602 11.64667528 9.965694066 13.06223969 10.44682101 12.59151822 9.369706852 9.600165147 9.693271668 12.02117457 7.30031279 8.675916742 11.49589338 11.7448594 11.57381974 7.988368039 10.3719966 9.983291283 11.89892525 12.43488554
2-Hydroxyethyl 12-hydroxyoctadecanoate 2.110221499 1.840703396 1.288323478 1.254562601 1.483222729 0.680796603 2.004650511 0.724707383 1.915379256 1.249399171 1.391038081 0.873244044 1.664913524 2.301830314 1.559561098 1.313482805 2.648807723 1.048790924 1.509091352 1.4397214 1.034207151 0.550692455 0.596027687 0.561119938
16-Heptadecyne-1,2,4-triol 0.818452966 0.914909851 0.631733406 0.796302815 0.576840259 1.022066217 1.005422341 0.635807643 0.847969317 0.684822792 0.77760337 0.812603441 2.384403721 0.675446782 1.494769543 0.649517068 0.630392817 1.217841769 0.475545096 0.559677026 0.439115791 0.222804427 0.330798489 0.186721283
Civetone 1.938145636 1.691725781 0.886391989 1.706741866 1.541200608 0.484678547 2.230514056 0.40316419 1.51895856 0.776277154 1.365556603 1.109143975 2.931992488 1.952401083 1.861326525 1.343480545 2.30082562 1.165237683 1.447771783 1.454564535 0.840445595 0.508616472 0.262970647 0.129176601
Methyl 11-(6-oxabicyclo[3.1.0]hex-2-yl)undecanoate 0.550975343 0.479936195 0.259671055 0.945757454 0.435083576 0.791628742 0.590813926 0.283791196 0.562478184 0.337881594 0.494677961 0.821014149 2.459721007 0.665321011 1.191425209 0.846580199 0.624733077 0.690256743 0.691231801 0.235025976 0.163985814 0.101610908 0.181873114 0.166054574
3,4-Dihydrocadalene 0.39448637 0.119934465 0.151545491 0.268570971 0.11252372 3.744369555 0.172068107 0.08424796 0.121093558 0.153701877 0.116265028 0.087558008 0.720367229 0.09453662 0.294001446 0.154616686 0.201788936 0.199573184 0.118994822 0.10423978 0.122235437 0.07928305 0.087813865 0.087805987
4-(β-D-Glucopyranosyloxy)-2,5-dimethyl-3(2H)-furanone 2.019574121 2.459548528 2.251131988 3.171358566 2.128797401 2.43240254 2.916290427 2.670890667 2.516149265 2.798569744 2.715695039 2.273258358 1.253471162 2.226718391 1.779553028 2.216888398 2.566742493 3.0131246 3.052732602 2.051921801 3.048309535 1.807116191 2.180125458 2.152537705
5,6-Bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-2-naphthalenol 2.76846329 0.871790087 3.117097588 1.568554803 1.416251709 2.938232711 1.628274861 1.23077699 2.26543639 1.827133916 1.590897512 3.259518011 10.63006063 1.534598131 4.724345912 1.363382588 1.805187474 3.874988128 1.07135418 0.930272658 1.418310046 0.681709381 0.93829703 1.203899541
hydroprene 0.818456884 0.914912542 0.631737168 0.796313607 0.576841972 1.022072982 1.005423536 0.635808607 0.847968299 0.684816077 0.777602152 0.812606195 2.384421402 0.67544818 1.494775336 0.649512699 0.630389487 1.217845137 0.475546004 0.559676766 0.43911568 0.22280272 0.330793413 0.190364783
DOG 0.966376416 3.328036734 2.791369454 1.216593756 2.790192553 1.95598236 0.88824376 0.374375535 0.657629178 0.43261564 1.181039828 0.462487102 0.479342951 1.536673963 1.446142603 0.978852984 1.426990621 0.474301256 0.158698773 0.096992353 0.114215832 0.087344102 0.239948984 0.083080788
(Z,E)-9,12-Tetradecadienyl acetate 0.838883809 1.05888604 1.00686128 1.035730223 0.933719263 1.698877596 1.162481283 0.554411619 1.177010189 1.164506118 0.995922927 1.048121942 2.309992619 1.333647175 1.377929607 0.666633764 0.876755525 1.117131526 0.961995571 0.868804207 0.828955995 0.567264644 0.601550413 0.737432682
L-Histidinol 3.371084979 3.194431241 2.853275471 2.58195285 2.26974225 1.029896455 2.403101441 1.706962553 2.967375061 1.53560325 2.162317263 1.340053416 2.75547412 2.896462423 3.059128788 2.247452888 2.153797524 1.151058491 2.532799345 2.025055367 2.198167761 1.31304219 1.349445218 1.235593188
Rishitin 4.439022361 1.974782631 4.411195422 3.422694632 1.706220873 4.205404646 2.494077579 1.043338767 2.235197296 1.904104043 2.007447631 4.552874941 14.20519231 2.147519701 5.773292138 1.838249888 2.237012651 4.843250024 4.313110019 1.178325369 1.232959561 1.057772559 1.046369085 1.116203059
YD4593000 0.635855169 0.266424582 0.643307569 0.313166724 0.236890701 0.604912316 0.263928186 0.216752638 0.344625614 0.41404374 0.263370429 0.704361961 1.395222686 0.469037584 1.14208422 0.334507156 0.332721763 0.957811585 0.333036263 0.191860013 0.314127283 0.137446086 0.185715514 0.201111701
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone 0.647813958 0.38530177 0.657152873 0.239925436 0.500741122 0.987653952 0.226824258 0.373819703 0.463718631 0.202976956 0.292726324 0.766410704 2.354663699 0.332101929 1.197169411 0.302956966 0.476405292 1.072639114 0.419587571 0.131284881 0.417199072 0.169974906 0.313902701 0.250614031
4-Octylphenol 1.352360923 0.91960058 1.226174208 1.372405686 1.056332101 1.77557466 1.168633088 0.911147697 1.356029329 0.960855361 1.123241673 1.798669797 5.31334365 1.001600914 2.219132864 0.827600314 1.305899565 2.248421196 1.198313028 0.773793355 1.059615775 0.673066169 0.811594713 0.907201419
2-[(5Z)-5-tetradecenyl]cyclobutanone 7.746278976 5.236211647 2.948475425 6.795180011 4.910621818 1.507714184 10.88443691 1.361410817 6.624038353 1.254319788 5.335219543 2.445475034 6.796748891 8.650308259 4.135811424 3.969087945 8.376919307 2.14860084 4.301013563 6.94855701 3.246534485 0.077852623 0.209435564 0.234942824
8-methylthiooctanaldoxime 1.121050496 1.262950587 1.048863258 0.960062853 1.0476655 0.652194743 1.377849964 0.787912152 1.336800796 0.813149283 1.215243735 0.98433706 0.912940595 1.41625144 1.144874877 0.867843389 1.310210282 0.978500998 1.349269954 1.104784005 1.060384851 0.55283 0.650145349 0.728171319
Gingerdione 1.148230069 1.298256826 1.652979278 1.369397803 1.189546401 1.943634048 1.819114746 0.87872608 1.945410519 0.825808471 1.158383447 2.074273804 8.440148995 1.22546658 4.220888582 0.994395978 1.387297453 3.099438262 1.529202297 0.955288054 0.275142729 0.276066314 0.663024414 0.506853004
(4E)-2-Oxohexenoicacid 3.272528391 4.68515141 2.039626734 2.929459246 3.062731759 1.239669617 3.207883857 1.139477733 1.936956394 1.591802761 2.80864591 2.583039846 4.452762739 2.534613439 3.013122807 2.931090416 3.782469143 1.477592303 2.491270861 2.56353586 2.09992179 0.926796125 0.908346789 0.833020107
3-oxopalmitic acid 1.502768296 0.8453793 0.937825492 0.813100825 0.624832599 1.171258463 0.994879396 0.550901616 1.097096197 0.812326665 0.669952743 1.004110586 2.138501551 0.684833892 1.237223724 0.615008172 1.069320151 0.916660904 0.740886072 1.018859424 0.814850608 0.458889907 0.41760825 0.626919807
[ST(2:0)](5Z_7E)-(3S)-9_10-seco-5_7_10(19)-cholestatriene-3_25-diol 1.067196636 1.31568466 0.316366027 0.830901519 0.680614709 0.194017457 1.348445582 0.07289343 0.599602489 0.108388076 0.522086444 0.207786453 1.939057985 0.965478736 0.434378572 0.786248132 1.198743311 0.231532814 0.247008898 0.182176342 0.177086858 0.064869336 0.075892418 0.077530325
LINALYL BUTYRATE 1.836615298 1.310875303 2.099966635 1.718085117 1.143433827 2.586280688 1.531949055 0.994026367 1.491141773 1.463822148 1.325101865 2.193416883 8.419799589 1.416186431 3.502403525 1.193087764 1.450510119 3.285934308 1.455799088 1.029892799 1.089880484 0.719458838 0.890496027 0.85515232
2-Oxooctadecanoicacid 1.674149937 1.722802682 0.814189324 1.187707185 0.803253879 1.114399272 0.77609817 0.49799807 1.414186251 0.508565253 1.375899777 0.719406328 2.799738467 1.668184664 1.663562032 0.900181773 1.19578024 0.907031886 1.272289242 0.668468296 0.366558371 0.509794152 0.403014518 0.188255838
Capsidiol 2.485954416 1.946019872 2.61110745 2.302570577 1.515331063 6.815816818 1.983213748 1.438731409 2.539702403 1.935498824 3.928441278 2.584150852 8.84035534 2.054986135 3.617480433 1.600154776 2.169295459 3.628736767 1.93178989 2.047979576 1.28874932 0.723355862 1.288874165 1.344935305
(-)-Borneol 5.597445727 4.273463585 7.005609283 5.256600262 3.811210781 6.993984878 4.039934562 3.819964882 4.78190328 4.245371955 6.26432603 7.229676676 18.38082896 4.858985961 7.323061799 4.40576036 4.97568158 11.09816688 5.25215176 4.081147473 4.60030267 2.685089273 2.973446472 3.992474194
3-Oxotetradecanoic acid 0.56627821 0.284529096 0.576292648 1.091900976 1.010151632 0.694244657 0.897698771 0.37227234 1.093639951 0.75519169 1.093857587 0.748621099 1.743035073 0.32923324 0.855890607 0.328318339 0.78538022 0.842270961 0.484515477 0.539556301 0.57965778 0.373456522 0.393918622 0.414674015
7-Methyl-2,6,9,12-tetraoxahexadecane 1.151897533 1.766499027 2.117581476 2.538884602 1.748584336 1.611785262 2.331816572 1.887863034 2.394566881 1.292002222 1.7550709 1.762250118 3.100035681 1.577000261 1.733444708 1.48656019 2.225611446 2.827984573 5.122446135 1.624029427 1.972094732 1.010073572 1.673161691 1.236989972
L-Octanoylcarnitine 0.25361296 0.202712337 0.626936264 0.280893504 0.198536076 1.128140374 0.704250169 0.439730008 0.802938746 0.950493563 0.62741006 1.286255147 3.450974673 0.262517161 1.607094906 0.553361324 1.218173376 1.384017715 0.497734952 0.156493967 0.443217851 0.291073283 0.291696818 0.329112206
2-(4-Nonylphenoxy)ethanol 0.886357049 0.825207146 0.866267445 0.551296479 0.670741947 0.722563839 0.827997367 0.304190641 0.866911488 0.757813818 0.384582645 0.817071263 2.259624649 0.673388953 1.17245579 0.400163311 0.810703994 0.953432244 0.999228623 0.488134222 0.403915141 0.236847725 0.509549937 0.311391428
[6]-Gingerol 1.890106206 2.060872145 2.467586904 2.032547776 1.09009952 2.955386169 2.182994095 1.211605192 2.577777929 1.620798638 1.795262756 2.406734764 9.784827603 1.670044305 3.434322317 1.434221489 2.175193375 2.529623022 1.858554898 1.189002897 1.228179191 0.907932288 1.03821714 0.778969527
MFCD10567365 1.300946279 1.035038625 1.706685917 1.277247525 0.86833429 1.878784386 1.148820782 0.847895764 1.573578563 1.021647043 1.174608963 1.611510409 6.902844015 1.051519865 3.140931138 1.100353808 0.717794295 2.251275307 1.114912592 0.899612552 0.796948021 0.580619564 0.699165801 0.692892367
3-BHA 6.514742679 5.868428329 9.73400619 7.273013983 4.981381462 10.79105322 6.06694988 4.726422549 7.786131482 5.843391653 5.868112204 11.54369292 37.06769196 6.567862419 15.25712752 5.370430024 7.088302012 15.83042398 4.60372441 4.413511129 5.051688112 3.64910452 5.185612671 4.116927436
3-hydroxyoctanoylcarnitine 0.602126289 0.507288465 1.31048287 0.578370303 0.50230181 3.935888333 0.693891641 0.525180085 0.841611909 0.638538398 0.749807713 1.836159881 5.340254651 0.559287258 2.90423065 0.204957623 0.936503397 2.387856402 0.94147554 0.449912463 0.513486914 0.273180791 0.246046503 0.225338445
Decylubiquinol 0.306021113 0.28591696 0.307428762 1.282552627 0.19894842 0.573158178 0.511322209 0.284966476 1.199019254 0.496961692 0.532983811 0.550435258 1.647491128 0.667621263 0.825248277 1.153021814 0.609683514 0.416626844 0.258760785 0.170298908 0.419043616 0.227019447 0.158483488 0.206989986
Geosmin 0.535017016 0.771975862 0.653413541 0.817050475 0.566072648 0.707573008 0.608623931 0.491952945 0.429050862 1.837933809 0.392652438 0.710759972 2.02081989 0.947254624 0.682175153 0.588800684 0.870393393 0.901166599 0.904588258 0.148683434 0.432223838 0.433742625 0.492809578 0.467891841
Pimilprost 0.258181413 0.118523956 0.113080753 0.135725937 0.155088344 0.245434724 0.808345031 0.102303276 0.227447148 6.5887688 0.176862791 0.088278259 0.344654048 4.888000948 1.485187287 0.181545694 0.274018464 0.136636952 0.157167223 0.087873602 0.116912947 0.0742203 0.083831643 0.108316283
MFCD00130070 5.597445727 4.273463585 7.005609283 5.256600262 3.811210781 6.993984878 4.039934562 3.819964882 4.78190328 4.245371955 6.26432603 7.229676676 18.38082896 4.858985961 7.323061799 4.40576036 4.97568158 11.09816688 5.25215176 4.081147473 4.60030267 2.685089273 2.973446472 3.992474194
(9E)-11-Hydroxy-9-tridecenoic acid 1.097189327 0.788215038 1.357054816 1.265951344 0.902588731 1.516678079 0.839505916 0.909133158 1.68592527 1.226133555 1.149731252 1.547755331 3.566906463 1.191577978 1.867844055 1.817326609 1.447199761 2.014829704 1.125887842 0.926237667 1.068536211 0.464710131 0.964436273 1.277510657
[FA(18:4)]6Z_9Z_12Z_15Z-octadecatetraenoicacid 3.378695857 5.770387696 2.163231719 3.509384277 3.304697545 2.134325094 3.127416987 0.906682675 2.328931742 0.636456078 2.015597953 1.109030617 2.844120178 2.06625921 2.462101501 2.552326654 4.308916019 2.085998602 1.578324787 0.803473572 0.779756277 0.478516169 0.692183479 0.38366322
Allylcyclohexane 0.453223339 0.575318328 0.31691794 0.561020862 0.286901012 0.524285735 0.412127445 0.299967916 0.569579809 0.327430754 0.575932078 0.384551867 1.574380843 0.647025002 0.800139087 0.298249701 0.490885088 0.342152449 0.401337606 0.253463528 0.339292439 0.21042645 0.248263496 0.300885731
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 1.499920214 1.576492112 2.352637415 1.479165945 1.162586174 2.65022316 1.037191863 0.998388781 2.567245405 2.991817928 1.368078269 2.923675645 8.932096406 1.342998787 4.354350495 1.182386342 1.69558731 3.584237232 1.648295154 0.613311733 1.216387939 0.806196845 0.652752182 0.725454157
3-Methoxy-4-hydroxyphenylethyleneglycol 1.122155436 0.853299804 2.093254135 0.84186678 0.7025336 1.449751406 1.112701509 0.241189979 1.681407124 0.914221345 0.648946498 1.847521551 4.30579163 0.794914289 2.615744077 0.376438002 0.805481807 1.837379476 0.866975708 0.356761574 0.6427394 0.386001781 0.686528906 0.383038311
{4-Ethyl-6-[(3E)-2-ethyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl}acetic acid 0.688113805 0.646455247 0.534130323 0.406423511 0.282170553 0.667672261 0.525821876 0.444879942 0.523294017 0.520125884 0.431383376 0.813730117 1.73049977 0.514454161 0.873358558 0.201283 0.196304616 0.814285351 0.571291486 0.215252354 0.293747897 0.131769889 0.302762987 0.211569563
(6Z)-Octadecenoicacid 1.93813571 1.691715821 0.884851422 1.706754896 1.541189592 0.484674951 2.230516773 0.403165199 1.518936536 0.776272224 1.365546154 1.109136639 2.932002956 1.95237951 1.861294828 1.343488777 2.300803926 1.165221038 1.447754537 1.454555171 0.840433827 0.508614853 0.262969807 0.159341002
1-Oleoyl-rac-glycerol 1.480012741 1.187824669 0.598871076 1.062654734 1.288893369 0.193773098 1.589477296 0.109619278 1.157803755 0.209154485 1.592583416 0.574765326 2.778573387 1.813070667 1.502107446 1.454113626 2.152947479 0.612004679 1.257258049 1.570940674 0.731320383 0.075873761 0.086179765 0.11406865
2,4,5-Trimethyl-1,3-thiazole 4.687589477 6.320541445 5.110426293 6.666453696 5.15912287 5.20163078 4.724189383 4.8151335 6.413303949 4.458605685 6.23732487 4.619379673 4.84503177 7.079688197 6.89831524 5.465948635 7.770488672 7.378401327 7.21705274 5.741209375 6.475288081 3.640059758 3.686914264 8.114187179
(+/-)-6-Hydroxy-3-oxo-alpha-ionol 6.169317469 4.211601085 7.691287333 5.928901022 4.505266745 6.654979674 4.982679588 2.216476273 6.25265915 4.008940484 4.110811322 8.075316434 18.30514566 3.75117838 10.46183923 4.197931791 5.361072505 7.193496073 5.580449605 2.951508964 2.614733035 1.94449857 2.870084716 2.067383132
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid 2.354841876 1.873292126 1.617083203 1.583164319 1.539213019 2.46375457 1.816256308 0.956347815 2.35303587 1.347291964 1.459014441 1.812706953 4.667903702 1.769260365 2.635422018 1.588561335 2.755109363 2.082159972 1.607211857 1.318366289 1.131873289 0.703457949 0.402207362 0.594806854
[FA(18:1)]9Z-Octadecen-12-ynoicacid 2.777654603 1.804074024 1.256819117 2.236812633 1.498921257 1.733424891 1.344961729 0.590987544 1.444661701 1.0527324 1.193539335 1.180339034 3.208893694 1.874237226 1.680322981 1.442038976 1.809481341 1.336053643 1.505042893 0.901101433 0.856457806 0.467896373 0.602323048 0.36788896
1,2-Dideoxy-3-C-methyl-1-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)pentitol 1.448592838 1.1878469 0.598820268 1.062701703 1.288659061 0.193761676 1.589407721 0.139220151 1.157686356 0.209089973 1.592249424 0.574696329 2.778486679 1.813179621 1.501932282 1.454291548 2.153334694 0.611971358 1.257383402 1.571128192 0.731409683 0.098456879 0.111829482 0.148005324
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid 5.996970641 4.449923186 7.982109109 7.138719538 3.222476364 10.06371009 4.622780162 3.586012565 6.417440564 4.090031289 4.944601495 13.03158182 40.60735838 3.65253957 15.78294611 3.796965786 3.814330568 18.61614153 4.84147094 1.289123857 1.494180085 2.759896316 1.95497485 1.536436032
undecenal 1.101205436 0.869127564 1.427644056 0.735911174 0.607967677 1.445635749 0.814962927 0.757895911 1.389264849 0.749446849 0.851530491 1.576766876 4.739076329 0.846863444 1.93364031 0.747870783 0.5014338 3.007269487 0.838027635 0.576679115 0.830575419 0.57688026 0.561803608 0.738667089
(5Z_9E_14Z)-(8xi_11R_12S)-11_12-Epoxy-8-hydroxyicosa-5_9_14-trienoicacid 0.504704844 0.648937017 0.778361442 1.271478702 0.545726301 1.898719746 0.764880189 0.315202206 0.799788351 0.430813107 0.663204966 0.490958254 1.548046276 0.837145944 0.723739756 0.451066346 1.032634216 0.274754527 0.728982892 0.477637598 0.193214735 0.110689718 0.190890593 0.18185255
3,4-Dimethyl-5-pentyl-2-furanpropanoic acid 3.599163447 2.145564203 3.810165673 3.33774948 1.895270906 4.886206502 2.740154691 1.761871406 3.131098099 2.050595357 2.217553413 5.346886156 19.93215987 2.234063327 7.616680945 2.042526914 2.756175151 7.17893153 2.047095503 1.913706438 1.500355214 1.633449352 1.434703456 1.181617392
3alpha_11beta-Dihydroxy-5alpha-androstane-17-one 0.681551144 0.537249133 0.682922052 0.608575295 0.429994374 1.029222707 0.626701823 0.273097467 0.664329733 0.541748736 0.552419673 0.569825688 1.233241261 0.742738923 0.747808104 0.455422449 0.70478306 0.484354165 0.690621923 0.231792858 0.238857768 0.285300018 0.308627463 0.226993043
cis-3-Hexenyl Pyruvate 9.795918037 8.256217785 13.77013374 8.812637139 3.732174492 20.65210554 5.885649857 6.739752894 9.291830347 7.987151684 5.778873836 19.81027337 59.16265943 5.44249307 25.48293948 4.333811792 5.196112203 29.00430857 7.988086061 4.328682348 4.189852705 3.776296655 4.850401978 4.523962223
Dihydrojasmone 2.656150582 2.275629902 2.389424258 2.62869976 2.311849975 3.077337697 1.991706357 0.994557641 3.109097706 2.052466476 1.761111277 2.981695835 10.85996877 2.114339428 4.91481477 2.124813775 2.395334139 4.738345094 1.10791043 0.998346741 1.379067751 1.506946328 1.106005984 1.027476877
NP-002322 1.923616225 1.432238887 1.33564294 1.553492669 1.078860218 1.432107257 1.754760339 1.087135831 1.125906688 1.575482961 1.870837917 1.389242221 2.157167205 1.586444866 1.195888258 1.26351628 1.6530824 2.361349005 2.107119207 1.700057585 1.55722411 0.948882598 1.750579866 1.263158774
prenylquinone 0.691804645 0.885109965 1.370440211 0.525330145 0.400513517 1.634491996 0.489264903 0.544487485 2.176134871 0.624421436 0.6515845 0.940032955 2.977845795 1.687598003 1.323878571 0.75886697 1.16257748 0.720924176 0.913363307 0.515602795 0.69466 0.41579618 0.611592467 0.505289688
SL3675000 1.264309026 1.148512891 0.355637467 0.423324884 0.698527567 0.689400781 0.375207636 0.187455391 0.40784129 0.217060076 0.582815601 0.294156907 1.417203915 0.482987653 0.862569272 0.605783663 0.883442046 0.231548701 0.475714068 0.390634262 0.200503777 0.1256901 0.184049416 0.188766787
NP-008952 22.99607219 16.13778689 30.91072068 22.13955427 11.65091229 40.42974678 15.78876662 10.7089559 22.02917574 15.3497221 14.84596938 40.49914172 138.1527724 16.50236792 51.72456132 16.26670601 23.1942692 53.83328147 16.96488435 10.68312344 13.51488102 11.26075762 11.99766757 9.497455731
Azelaicacid 0.706452883 0.594571336 0.726900339 0.738698537 0.552800563 1.170779708 0.634217851 0.421657639 0.632058555 0.692814639 0.647357613 1.266757551 3.299033453 0.526307965 1.414960704 0.453883449 0.735783937 1.919447844 0.58944116 0.450879918 0.449104457 0.298372247 0.431673373 0.4429849
n-Amylbenzene 2.656313402 2.275885042 2.388970258 2.628747679 2.312059315 3.076472691 1.991598558 0.994936825 3.122169292 2.052875525 1.379934637 2.982947439 10.85717765 2.11504565 4.91456533 2.124581879 2.396094825 4.740038371 1.108527451 0.99919182 1.379958716 1.508005494 1.106584901 1.028301611
p-Xylene 4.518305679 3.833661719 5.075522551 3.992014848 2.909235003 6.318532575 4.05191642 3.033649963 3.928346379 3.293784368 3.531385609 5.182267399 14.89080033 3.500434466 6.897215318 3.421263547 3.982210974 7.101294154 4.129692522 2.820706782 2.638700133 1.635695394 2.988830662 1.902410584
Arenediol 11.19320836 12.60286301 15.86868447 12.1396572 10.38545431 19.66653343 8.547041639 10.86893536 17.94932201 12.48829808 11.97445159 20.72919145 56.32405008 12.29154849 29.44792821 8.836621126 11.72592829 25.03675587 13.7770036 10.05132965 14.37579719 9.139548442 7.392904832 9.91009245
GU6490000 4.429964113 4.237054036 3.90770643 3.469466334 3.952678085 5.202562709 4.745542457 3.768638898 5.600785753 3.643476784 5.150102069 3.941755188 14.94155337 4.345503797 5.510220703 1.505602257 3.279377229 6.604715629 5.653121637 2.021438166 1.752076797 3.183846505 2.859091175 2.969595869
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid 1.141750749 1.112858872 1.799741792 1.090357604 0.810296645 2.464765238 1.060473658 0.671305614 2.117921455 2.265743521 1.142112767 2.31144937 7.090268672 1.301552168 3.024891358 1.055754298 1.247172656 3.19112782 1.261424777 0.596761021 0.835812354 0.499631042 0.797722983 0.576717303
CU5774000 11.3157787 8.085131433 16.31687608 10.96189791 6.521200894 16.39963691 7.193230003 7.3255056 14.78163544 7.323145964 8.582053637 17.76988959 52.25036749 6.584836143 22.05330029 7.831388088 9.283123899 26.05248063 9.315960115 5.400489203 9.233231414 4.167837645 5.635368802 6.341158779
Cuminaldehyde 2.031793845 1.833083211 3.732609458 1.834514784 1.45198315 4.001741447 0.397560682 0.456602459 3.433520075 1.296629942 1.330742712 2.763882332 8.109851825 1.32437648 4.45743406 1.340088609 3.812503082 3.331446891 0.821879666 1.166906202 2.28091998 0.319710038 0.910760591 1.076209185
GW7340000 11.58713406 7.398732182 17.88700757 12.63984491 7.58067749 22.1656409 6.988882431 7.754576017 12.0891598 8.917757746 9.992439846 22.73661717 68.95708521 5.918400008 28.91014675 6.852863741 7.330901422 27.96900557 8.973074127 6.733712113 7.56828397 5.617614173 5.110502673 5.680340612
ibufenac 4.617276607 2.322570154 5.856030046 3.120673605 2.902828151 7.310581283 3.896226606 3.209546216 4.65366637 3.37168165 2.585493718 5.824181963 19.14188511 2.205097024 8.416609226 3.520933479 5.230313832 7.838177302 4.692579653 2.517285842 1.729486743 2.83845098 2.082821684 2.131460376
(10S)-Juvenile hormone III diol 1.13196519 0.557074681 1.298470823 0.889240425 0.726261331 1.101814577 0.731231085 0.425550246 1.184460202 1.651427773 0.807240017 1.260121189 3.426367848 1.340729421 1.660944223 0.657657129 0.827925011 1.238581089 0.998382343 0.277720755 0.650181204 0.350220935 0.443717585 0.320437758
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one 4.232124389 1.946038505 4.823908523 4.10216525 2.844915706 5.655827326 2.984939044 2.477943972 4.31967351 0.923264345 2.091845274 5.16616866 16.51110072 2.483834676 6.277099923 3.141800426 0.717701709 6.402641738 2.893422522 2.34418986 2.844159278 0.656988967 2.716596879 2.580671175
2-Acetyl-3a,4-dimethyl-1,3a,4,6,7,7a-hexahydro-5H-inden-5-one 1.622732359 1.285988272 2.982553695 1.718706644 1.289598107 3.395730844 1.313460921 1.075187508 2.699862575 1.311615314 2.017327568 2.302364558 9.166015104 1.84065767 3.165565085 1.269566045 1.702526403 2.635453377 1.470871977 1.303557505 1.083772623 0.850481297 1.170519201 0.898887008
2_3_5-Trihydroxytoluene 0.545718503 0.660809594 1.107820441 0.598327478 0.476195284 1.241369116 0.910428947 0.179524143 1.055564861 0.442389128 0.431520019 1.092526053 1.688012813 0.709803477 2.041198296 0.381018324 0.313761957 0.944607497 0.352639183 0.43840755 0.352881584 0.19278972 0.421152091 0.295429873
dihydropyranone 5.028748403 5.261737933 10.06282315 4.49711402 3.630932499 11.57430124 5.137775649 4.051323669 8.012396599 5.14319883 4.647959852 11.36131685 34.18260329 4.20608916 15.82223186 3.237261775 5.149206083 14.4400022 6.350545884 3.890441789 4.77137152 3.066966291 3.533817874 1.315022489
4-Hydroxy-2-butynal 0.277651262 0.408032632 0.819133594 0.424965367 0.339200554 0.888404893 0.343336757 0.206404789 0.442112962 0.224102944 0.23044912 0.804786724 2.304696106 0.231909463 0.593673923 0.318941642 0.30537994 0.971056649 0.259786683 0.299401437 0.253988568 0.136966569 0.271414103 0.198959044
Levamisole 1622.822892 2187.728926 1689.901716 2644.373645 1913.958101 1620.292943 2153.259156 1844.62407 2141.233406 1820.181115 2191.258254 1290.515408 1599.278352 2186.891885 1670.257549 1482.537049 2534.698938 2390.074759 2441.506821 1592.394349 2047.266592 1212.805622 1449.343698 1775.874842
Palmitoleicacid 0.917244157 0.760849695 0.533413027 0.657755323 0.641619235 0.512923034 0.834818529 0.255263471 0.808006026 0.274918221 0.757338743 0.76801119 1.636298436 0.740154606 1.1296019 0.434611294 0.988954562 0.769246489 0.74943134 0.578098968 0.619246467 0.169953222 0.201598102 0.252685415
Phenethyl isothiocyanate 1622.822892 2187.728926 1689.901716 2644.373645 1913.958101 1620.292943 2153.259156 1844.62407 2141.233406 1820.181115 2191.258254 1290.515408 1599.278352 2186.891885 1670.257549 1482.537049 2534.698938 2390.074759 2441.506821 1592.394349 2047.266592 1212.805622 1449.343698 1775.874842
3-[(3-Hydroxyheptanoyl)oxy]-4-(trimethylammonio)butanoate 1.032418932 1.264305055 1.974638135 1.451916102 1.00709383 3.055833088 2.383404711 0.589410208 1.267027936 0.956947872 0.682996461 4.205943263 13.85269738 0.917521814 5.308904693 1.297011098 1.227619565 4.689147815 0.928190557 0.457650289 0.519953065 0.341655932 0.529507867 0.451994242
Cyclohexanecarboxylic acid 3.100425282 2.472407019 4.739554473 3.17094956 3.445202627 7.733120279 4.984106152 4.330669923 5.36077143 4.328420821 3.092163013 6.038286704 18.90111215 4.771229222 7.843421284 3.545721681 1.587037884 8.89824686 2.424676693 1.984639799 4.431488029 3.331988193 2.692932235 4.199463186
N-acetyl-DL-cysteine 2.307739916 2.239226896 2.105825431 3.477627411 2.047526575 2.183768745 2.656039071 2.471255976 2.592788223 2.185249866 2.567110582 1.206134862 1.896207105 3.036537976 2.575928062 2.081276784 2.452099272 2.52621106 3.492552099 2.389818286 2.51525916 1.534593498 1.51773667 2.592022182
1-Phenyl-2-hexanone 1.753440855 2.604624391 2.984293026 1.706790013 1.459058974 4.698824249 1.758909744 1.80449633 2.91390539 1.631672004 2.07886358 3.719996348 12.52410959 1.720299292 5.257982961 1.923943999 2.335824768 4.616010103 2.270096291 1.186113451 2.760979538 1.385534475 0.377160832 0.564910087
3-Oxododecanoicacid 1.346002946 1.043144681 1.631488307 1.271325075 0.903091892 5.226466116 1.061152885 0.921088098 1.30764259 1.284595386 1.084144207 2.921119625 7.776512832 1.159254245 3.065233129 1.328741073 1.259997251 4.097319127 1.17277536 0.785182646 1.128954956 0.981745089 0.877207303 0.924048421
2,3-Dinor-6-keto-PGF1? 0.421579394 0.497330135 0.83833941 0.349809008 0.401721175 0.827894568 0.486020552 0.261589675 1.038781342 0.466334573 0.404744956 0.792812778 1.89645539 0.573002674 0.9812288 0.43817742 0.659239495 0.657642596 0.401106325 0.49002992 0.295612987 0.302325117 0.324278055 0.26392186
methyl 3,5-ditert-butyl-4-hydroxybenzoate 1.644987171 0.584800866 1.154074593 0.735960972 0.906682598 1.111963417 1.065502102 0.645704377 1.648187157 1.176670876 1.218560963 1.255102155 3.500199456 0.643558266 1.91389043 0.88250123 1.143391103 1.492628335 1.420867729 0.857095052 0.879524667 0.618211294 0.412499989 0.583457648
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20,20-Pentahydroxy-6,8,10,14-icosatetraenoic acid 0.325013595 0.415162667 0.631584402 0.336703722 0.432141321 0.390970257 0.35770891 0.268087532 0.852983308 0.327059841 0.432336774 0.542461479 1.053887301 0.353695391 0.452831992 0.191491162 0.303498072 0.252309923 0.693823191 0.164783039 0.326232294 0.207579421 0.293254379 0.185811193
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 5.178325993 3.448663968 8.316850976 5.174334265 4.203562805 6.251040258 5.076798158 4.168378205 7.821690518 4.825462061 5.728676213 8.272072644 25.3320203 5.161804057 11.01557987 3.834818673 5.742325085 11.92581156 5.424371407 1.328249166 4.666854738 3.477242497 4.121215722 2.970937207
4-(Heptyloxy)benzoic acid 4.741186725 2.923894007 6.216607469 3.635743195 2.797476507 6.468266948 3.246721259 2.544192484 0.037827277 3.841596347 3.945743746 5.642165665 29.17780775 4.297778052 9.810148841 3.755610334 3.018135004 8.151749472 2.730321482 2.40965591 1.818896922 1.651624703 1.388858532 1.549630979
chavicol 11.39723561 11.02758575 8.752604008 10.8699944 8.409461567 9.908253423 11.40608821 8.095876013 11.88039504 7.740068859 7.628069063 9.110341386 15.43443805 10.20749989 10.86243274 9.436674016 11.97476762 11.80988547 11.85170806 8.698954832 8.343151865 6.062742426 7.822439856 6.585890845
Ethyl3-oxohexanoate 0.674250941 0.435638925 0.844887944 0.643444469 0.407668601 0.310916771 0.799329552 0.488225344 0.869729514 0.457085194 0.46060287 1.104609547 2.702271389 7.847580216 1.726337789 0.293608855 0.556614761 0.995174075 0.76130374 0.21608222 0.2932743 0.230120489 0.292019832 0.423467659
Mesitol 8.691262475 5.60335592 12.3217593 8.910839079 4.443393772 15.86925386 5.140193049 6.314724008 11.22328625 6.019494921 6.56396127 14.14728676 46.16510931 5.193815891 1.417049361 4.133137243 5.433607208 16.75622544 5.985470263 3.292432403 4.682467307 4.278121634 4.981759957 4.088957833
N_N-Dimethylsphing-4-enine 1.653803514 1.838615366 0.54508585 1.238960284 1.120998838 0.193988618 2.911449357 0.121002828 0.669738475 0.160905191 1.261920362 0.364123967 3.719945296 1.942972517 1.239562126 1.576032868 3.141950212 0.470705405 0.750808264 0.552986413 0.258676693 0.089335021 0.101743718 0.12904781
Valerophenone;1-phenylpentan-1-one 2.180439543 1.644897398 2.940559196 2.656847442 1.733475791 5.018246851 1.467413627 0.530959465 2.090653291 2.467613769 3.770056972 4.592073022 12.48907682 3.131481549 4.747092566 2.977294707 3.174807968 4.917754687 2.092755006 0.812256112 1.158150353 0.636096419 2.471607615 0.885477495
Dimethylaminopropionylphenothiazine 32.80356014 44.95746385 34.70925477 43.04488815 34.98766835 17.79074133 36.98576739 33.0750541 37.62403874 31.6995572 37.11965278 19.0742212 40.06601637 36.19002685 38.38358766 31.80916385 58.39585211 48.76813184 41.25335921 26.94009778 37.88152795 30.53275161 23.02327892 27.67752937
Xanthoxin;Methoxsalen 3.949199493 3.173730617 2.872227632 2.975292197 2.175645988 10.54180839 4.542202263 1.706534339 4.638992594 1.448561983 2.24583616 3.641728251 16.2671913 3.142440961 5.958771313 3.464723361 5.814612843 4.389059077 6.166869597 2.309651337 1.740824785 1.454619867 3.073659776 1.431813788
2,6-Dimethoxy-4-propylphenol 8.797479113 5.445855408 10.49033139 6.602320249 4.493914486 12.12049669 5.445686924 4.742558112 8.609112746 5.128279798 5.758929772 9.8540431 32.16578716 5.772868525 13.53124645 5.340719627 6.899802118 12.24582448 5.443885644 4.523456033 4.60916224 3.399313818 4.48888589 3.061025166
2-Phenyl-4-pentenal 1.444032358 0.386640323 1.988413486 1.550644014 1.359451415 2.61426294 1.053520702 0.911978393 1.287957012 0.832969818 1.289591709 0.998114198 4.325051309 1.494232225 1.384206602 1.103740535 1.658342629 2.114232198 1.563823844 0.803104155 0.752167228 0.430621587 0.259308902 0.825070776
Allyl cyclohexylacetate 4.412543439 3.588124582 5.244485981 4.969847016 3.578061155 7.352032948 3.31194382 2.303702318 4.567906237 3.494892329 3.284411377 7.05814403 23.44950341 3.76595827 8.794893771 3.705499812 4.631890757 11.6783455 3.237977975 2.052874997 2.209114455 1.649954845 2.20494636 2.726955873
MFCD00051313 2.505519287 1.614636324 3.732228736 2.084906678 2.038115257 2.775372312 2.330871795 1.06375781 3.743116026 2.310867273 2.214653309 2.892692513 8.571780164 2.017063167 4.232116555 3.924825553 2.530262078 3.57327105 3.045427615 2.195004476 1.535902825 1.853418563 1.390844905 1.969978927
(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 2.60014765 2.289606805 4.17941974 2.15819776 1.594977939 3.395773156 1.695839046 2.113799928 4.497416451 2.686004999 1.935263352 3.207104363 10.27979525 2.033978848 5.140900993 1.441514098 2.658404073 3.699359608 3.760473933 1.249375608 1.588811184 1.03590224 2.516580564 0.961322909
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 1.718603264 7.383552881 9.991550113 7.788024971 5.978964783 13.01761792 6.086650703 0.556935629 8.783584504 5.773878413 4.262877845 10.807734 29.32232981 2.212145866 13.96794094 2.060783427 8.006497231 14.48122397 7.23293452 2.882914835 3.399459612 1.050377335 4.856921243 1.037135595
2-Oxovalericacid 0.582861738 0.237914966 2.060810046 0.306826508 0.316942322 0.980498288 0.407783064 0.221357325 2.000458187 0.33735725 0.259687902 0.910448211 2.013821403 1.010053889 1.108726469 0.275435238 0.417682064 1.126663105 0.704846713 0.212373733 0.281767243 0.259852892 0.598974966 0.263718262
7-oxoheptanoate 0.346185791 0.251493742 0.450638122 0.308702687 0.24045965 0.607882843 0.262629089 0.221732146 0.378431975 0.346654113 0.332871973 0.67092604 2.062341248 0.273395893 1.355679607 0.265764791 0.357500561 0.438284638 0.334655657 0.252991337 0.272759895 0.165188858 0.192024101 0.253945623
butyrin 0.41405023 0.336810215 0.533886406 0.477227968 0.245308798 0.951483462 0.239897055 0.392593953 0.817279092 0.234504262 0.257719255 0.705068144 2.022851332 0.451547558 1.195471697 0.369943964 0.351376272 0.647442463 0.399572493 0.197468758 0.267894662 0.162970081 0.183393167 0.235009219
(R)-Pantolactone 2.966153197 3.441618364 6.054377281 2.709076069 3.426327366 5.775167804 3.204655897 2.592080124 4.948047451 3.07039153 3.231591039 6.332633601 24.23590954 3.604228303 12.97379496 2.029622795 2.598558136 7.541309737 2.895902174 2.875082142 2.953608516 1.447772634 1.633991497 1.555089124
zinniol 3.813795578 3.609621739 5.928808978 3.056773992 2.104245663 7.533910423 3.73816406 2.936254751 5.578167452 2.650854431 2.894594188 3.730887824 15.94223011 3.985245466 5.676049769 3.313993434 5.158228932 5.434717399 6.542549057 2.716269678 2.652984187 2.127398082 2.439675612 0.627578983
(R)-2-Methylimino-1-phenylpropan-1-ol 1.69057602 1.751624424 2.380620355 2.202806683 1.752249327 2.002264636 1.668844955 2.0121997 2.44868906 1.680879789 2.32789744 2.317595506 3.991327972 2.152774889 1.715162145 2.273096239 2.465616849 2.010972428 2.31288544 1.617720684 1.817170849 1.741172493 2.082172939 2.707420605
Botrydial 4.677252817 7.630046939 6.061653965 5.879502606 5.249370164 5.073115934 5.524156474 4.224477046 6.565651059 3.506123189 5.795715176 5.301405167 15.33840406 5.446168203 8.396946639 4.496469863 7.674113581 6.509175711 5.523157742 4.563411594 4.397487562 2.409496628 2.677039191 2.619254722
Phenol 0.797572428 0.445801498 0.550898108 1.3096269 0.703003415 1.271482663 0.997204918 0.909613412 2.36537563 0.851378127 0.916609151 0.782197273 1.5054492 0.82570398 0.998374582 0.750789205 1.171478263 2.996473306 0.993302684 0.222446623 0.930660781 0.746359274 0.673062562 0.894786172
(4S)-4-[(2E,4Z)-2,4-Decadienoyloxy]-4-(trimethylammonio)butanoate 0.219874943 0.389459093 0.285914171 0.382475719 0.27919234 0.686394811 0.241971024 0.177591533 0.413634301 0.456117646 0.35256157 0.657916483 1.82724906 0.332424945 0.945610179 0.267758412 0.283580374 0.637525405 0.292451038 0.170557909 0.258125708 0.278564407 0.26818198 0.204711724
syringol 4.767223834 4.944051894 8.088411395 4.766794339 6.264673476 2.287364966 6.360896018 5.820961794 7.143137445 6.958148694 8.82195164 8.790734823 15.6504231 6.73597337 6.431973552 2.750659983 9.319088697 9.941247382 7.582606262 5.733085511 7.637541007 2.901679324 6.786614933 3.568674542
Nonane-4_6-dione 3.54314605 4.367531093 4.62568513 3.130855769 3.385521923 4.794371654 3.931678627 2.744013229 4.086508215 2.271802708 2.538718564 3.067735817 11.48125232 3.399629351 5.403048822 3.874201803 1.821734826 5.204505963 3.704769202 2.964660928 3.748221117 1.29680933 1.444445783 3.46949836
Sulcatone 5.480265562 4.209271078 5.881722831 3.159065877 3.468477553 8.036562221 2.796925411 2.548784526 1.375639532 3.766615634 1.33414613 5.896522849 20.16398764 4.448325493 7.817986305 3.035692012 1.172326297 8.456809639 2.600744068 0.796532478 4.280359828 2.826693323 3.100758326 4.104799582
3,4-Methylenesebacic acid 6.573561469 3.727401734 10.74094672 5.548093365 4.442195219 12.80553496 3.82009864 3.644364113 10.49404181 8.863083837 5.532752415 14.5458812 44.74594947 8.360671912 16.66194011 3.964796879 5.717759438 17.41175351 6.901484053 3.039985902 3.096827803 1.231744161 4.39390566 2.862283204
Acetyllycopsamine 0.831809875 0.722616408 1.870857886 0.767571173 0.649425647 1.062017977 1.015731457 0.713842459 1.799510074 0.833329659 0.821325894 1.179055745 2.41197174 0.782399097 1.132855405 0.620904783 0.835828905 1.148974132 1.071817851 0.575856792 1.188725295 0.487714147 1.031787239 0.913627889
Methyl vinyl ketone 4.430867463 7.380775047 5.003405396 4.937806946 4.819942338 4.833100295 5.442828716 5.16325902 6.337123703 5.011211529 6.106905733 4.551727433 8.836994842 6.08695124 5.024219625 6.3856907 7.120339783 7.627201104 7.450830822 4.102731547 6.608471414 4.570793518 4.776635243 4.941148266
3-(Isothiocyanatomethyl)-1H-indole 4.873483308 8.372550767 6.171681694 6.572104156 5.816017154 5.402355494 6.406722349 5.463821505 7.027828613 6.033692444 8.153860115 3.941792481 4.41199006 6.159276493 5.182635166 4.436705619 10.1704032 9.100747117 7.154970324 4.871108245 6.417473499 4.169465066 4.969615936 5.204597284
3-Butyn-1-al 0.214151316 0.246984998 0.472996443 0.235184342 0.219350469 0.495223331 0.216747614 0.182729111 0.26542084 0.18927024 0.223602518 0.30778465 0.723947447 0.21616896 0.558097601 0.441312346 0.351177532 0.654900873 0.503755217 0.216971077 0.225351798 0.187195644 0.223092849 0.217569907
1_3_5-trimethoxybenzene 18.70018463 10.89200188 33.59768858 21.59550199 10.60679539 31.62433273 11.77974483 11.79358911 29.47230558 13.87888415 14.25662262 34.63707294 106.2410556 15.98225505 46.23329585 11.76978924 14.10271357 47.52061889 13.09620959 8.397317726 10.59580568 9.513589135 12.9496167 2.813079805
Benzonitrile 0.303479254 0.59134464 0.343147613 0.600287745 0.214093386 0.695647346 0.280589199 0.37627292 0.661634454 0.455480122 0.566989821 0.423932147 1.88711618 0.643805548 0.73451765 0.447309346 0.753984914 1.017407687 0.415599037 0.385125499 0.540015988 0.254690388 0.305638351 0.302691697
Sedanolide 7.613222832 6.514049877 10.37618946 10.05852608 6.149486068 14.74529524 5.926979437 4.240205683 10.3356428 7.029107372 5.519252561 15.27245008 52.78190014 5.308463843 22.31792207 6.450220116 6.534534711 21.16050362 7.113567295 4.902490257 5.613912667 1.454351646 4.382177647 1.099570324
2-(2-Carboxyethyl)-4-methyl-5-pentyl-3-furoic acid 1.442545205 1.005880594 3.690629954 1.352726865 0.968908322 3.7214658 1.171958063 1.148454756 3.211263803 1.124423735 1.059144518 3.526337081 8.93622065 2.612927714 4.42931098 1.911159586 2.025271765 5.148638265 4.220747615 2.101387578 1.330782787 1.019034714 0.991904114 0.811968834
[Similar to: 2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid; ΔMass: 38.1006 Da] 0.239650075 0.129973598 0.169607145 0.305617105 0.291280293 0.313658558 0.226775775 0.110669093 0.159647893 1.649063712 0.327065996 0.168527756 0.15165657 0.768252648 0.429027509 51.33192721 78.8087309 70.85665407 0.154729243 75.35690191 48.98158805 31.32209439 32.84424176 55.7208897
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1.333827329 2.189880749 4.770955685 1.226295372 1.104852589 4.125431434 2.896622097 1.353957083 4.850068803 1.12509699 2.544909661 4.267693496 11.21255351 3.531958019 5.258791928 2.343770509 1.396405479 4.9099585 3.227033556 1.273638429 1.622201213 1.429171381 2.688618998 1.30184979
2-Phenylethanol 34.12241889 26.95389628 54.965256 35.58353638 20.63165331 51.89442762 27.28257467 19.97892818 43.95450284 23.46140831 26.54954123 59.89468743 214.6776947 28.55780722 83.6814788 24.42619992 29.92817242 77.05200271 24.04271993 18.03804697 18.74670279 16.28021338 21.0694758 13.85892011
ionene 1.494595048 1.364954017 1.386818081 1.52060136 1.038033898 2.549844614 1.693314868 0.913211231 1.450672842 1.572596537 1.865725021 1.301962025 3.70176346 1.091693105 1.921090793 7.660785489 1.795609958 3.494871325 1.126142531 1.103035439 1.505042672 2.173498074 1.313927241 1.50065126
N-acetyl(phenyl)cysteine 1.909120584 2.864862058 2.389910674 3.10325051 2.457261949 2.065009087 2.459207942 2.342695953 2.59284995 1.669793972 2.566254122 2.108936084 1.435531173 2.491690838 2.039683928 1.991611582 2.882084228 2.346041836 2.686372979 1.914804557 2.662442159 1.542760973 1.864997527 2.247418217
4-Octyl-1,3-cyclopentanedione 3.646606334 2.473114021 3.680031416 0.48430446 2.892060197 6.460557905 4.278232131 1.962994611 2.848651733 3.930511839 4.905006 3.993080287 9.543966399 2.825860575 5.315994079 12.22776513 6.071208962 10.11578746 2.799973188 4.051941552 5.026526774 5.670026168 2.393779167 3.487467654
(R)-Lactaldehyde 0.189871447 0.215153113 0.355084528 0.343784967 0.200677011 0.387596304 0.218377381 0.182334187 0.373330655 0.206573987 0.380340473 0.449857148 1.240566732 0.223099 0.539950224 0.319592472 0.283737391 0.653680444 0.244284542 0.154555418 0.203634877 0.103497167 0.265976318 0.25166238
1,3,7-Octanetriol 96.794789 110.9522611 116.084257 116.9179699 96.28331476 115.7402242 102.4888095 114.5412167 108.090365 113.9491475 125.9657309 104.3957321 133.1149062 106.8759594 108.1418725 99.33760861 127.6004844 154.2717357 132.401312 108.3945727 129.6894525 90.78173122 100.7525735 113.4025727
Heptenal 2.744601376 4.016994405 3.476171065 2.807439121 2.91361612 4.293308468 2.647246595 1.282222671 0.977772014 2.266131315 2.356039831 3.778771095 10.33575053 2.603344357 6.087036151 1.939725822 2.928611804 4.92084446 2.348761947 1.374842664 2.934686564 1.451570928 2.534039559 1.677532229
13(S)-HOTrE 5.303081173 24.40283352 15.68571516 11.88463425 15.48701325 5.68392787 10.36389528 2.403147414 8.998632165 2.219435931 7.141073087 5.794740363 13.93964225 7.576043247 12.31411022 8.820151569 17.82280809 4.363535133 4.991897118 1.830006888 1.473397696 0.805698626 1.534312721 0.799282187
[Similar to: 2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid; ΔMass: 55.1355 Da] 0.358195149 0.255504346 0.976613938 0.31150941 0.287665359 0.77787745 0.413747569 0.33187444 1.055598641 0.397903152 0.475519814 0.627860722 0.971149734 0.350260197 0.833469701 0.387208046 0.689908027 0.583334762 0.588412496 0.158078985 0.233962979 0.276184476 0.378112379 0.096144874
Tiglylcarnitine 1.706392401 0.638587838 4.141276566 1.664365841 0.74898473 5.493695683 0.976384699 0.800301179 2.371646648 1.547563468 1.04497854 6.061475606 17.68993434 1.100886478 8.402689158 0.744398893 0.580199124 7.949266641 1.04812866 0.529091857 0.870201383 0.822797147 1.139064069 0.771416281
(+/-)-6-Hydroxy-3-oxo-alpha-ionone 2.565559822 2.982099291 4.546545117 2.135590053 2.969869639 3.665054316 1.637176479 2.042281432 4.45957354 1.903148151 2.010208085 4.316460305 13.38331304 2.247576393 5.347058934 4.030074526 3.549774403 6.093436094 4.07499733 1.448678555 2.278302722 1.009590471 3.00988026 0.558205359
Anisole 5.011197725 3.570349519 7.743142057 3.805432398 2.21918001 8.066924756 3.009375629 2.257596027 4.760002265 4.000675681 4.396811284 6.550448696 22.66613491 4.135161958 9.912104403 3.087296825 3.62722401 8.881820142 3.130630337 0.522408952 1.527358981 1.6873619 3.671883936 1.935607034
Benzyl(2R_3S)-2-methyl-3-hydroxybutanoate 3.164086551 2.587381724 6.671725464 3.339814505 1.449044856 8.446896831 1.902266535 0.608256594 4.95547626 3.385432618 2.724121688 7.491414424 24.44214927 0.492977701 9.08188138 3.164706578 4.170856057 10.03946245 2.532053595 1.691436857 1.642994891 1.460764489 3.208462554 2.566161421
n-heptanoic acid 5.159770083 6.575385756 6.541397763 7.714441504 5.913655986 8.034522395 7.491765758 6.621474703 6.469810046 6.603141976 7.515751056 6.441784851 0.564207752 7.147250134 7.245260469 7.078990991 0.944522456 9.980040306 7.227056621 5.050070049 8.364491006 4.06823322 5.691352858 7.026108891
Stiripentol 0.422665986 0.577322937 1.989120636 0.801370913 0.535228884 1.847693549 0.665300963 0.551865197 1.304978751 0.694905003 0.592188904 0.738920371 6.530007423 0.720923649 1.980300229 0.932591334 0.579480892 1.58603678 0.68438913 0.514871413 0.306240227 0.194458632 0.569090348 0.492619229
3,4,5-trimethoxyhydrocinnamic acid 0.679809683 0.373549528 2.423725665 0.79383566 0.602170091 1.421637485 0.495137579 0.538541303 1.727851501 0.569891111 0.637072939 1.273237653 4.265562585 1.009253615 1.981347056 0.455609419 0.635516189 1.917403245 1.11928066 0.6758564 1.354447772 0.473975274 0.543748428 0.383599583
Ethyl furfuryl ether 6.443384641 5.729856852 9.053007298 6.752168933 4.650748449 9.667633022 5.079524438 4.252324391 7.12419134 4.76465225 5.344588573 9.541117111 27.97265513 5.421416117 12.81548915 4.698119817 6.034346494 2.893293614 6.496537708 2.346749417 4.705644097 1.851708632 4.466916125 0.935609554
3-Methylcatechol;3-Methyl-1_2-benzenediol 3.44391526 3.012333011 6.869396319 4.590972521 3.570200389 7.413373352 4.138250391 2.762386158 5.948025567 3.670004032 3.832684448 7.734384453 26.51851739 4.118549093 11.90448448 2.300704187 3.918199944 11.01589345 4.099149616 2.731412464 2.873668667 2.794524634 2.177848411 1.975516689
2-Methyl-6-oxohepta-2_4-dienal 12.39615344 11.60448583 20.4784141 14.34208321 7.87468072 19.48179075 10.89341469 8.314418545 15.23308932 10.31171699 11.45735591 21.65793189 71.82235523 11.48591342 33.02557943 9.16358883 10.90565818 26.06519322 11.49711229 6.87020935 8.912452317 5.289212904 8.784178832 7.21339661
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 2.270137689 1.41340794 3.57032061 1.196632554 1.775104203 3.793967279 2.066481064 0.941250937 2.674876463 1.05256218 1.087905385 1.577834445 17.6081272 1.889810842 6.430590577 1.059035706 2.692512598 7.023434011 1.187984621 0.59430146 0.702040089 1.122177889 0.734659252 1.086567046
1-(3_4-dimethoxylphenyl)ethane-1_2-diol 3.886904619 5.875240463 4.868784995 5.296983853 4.248575002 4.462064255 4.498398654 3.531054424 4.89991284 3.673979111 5.39410346 4.396602325 7.547741828 4.755933935 5.157888755 4.14822991 5.254444404 6.103706835 5.458403811 3.632199153 5.056032103 2.705278597 3.103523826 3.395323589
7-deoxyloganetin 3.360575726 3.636986964 5.586869482 4.165385607 3.587165723 6.413021627 3.823794101 2.76382634 6.319702838 4.751112374 3.053721508 6.147375997 18.58775896 4.660512308 8.880383735 4.049842009 2.894174433 7.526759045 2.563716453 3.201892681 3.746303241 3.14476391 2.758342776 1.574949199
Ethylvanillin propylene glycol acetal 3.139397017 1.255258109 5.90265105 1.671859096 0.84033898 6.211657891 2.686232733 0.966800193 4.938514629 2.513963534 1.407927176 6.497219011 18.05986796 1.786371626 7.614446624 2.099090256 1.556484443 6.65856304 3.3164581 1.119445574 1.144717482 0.899259741 1.698961094 0.411725488
Coniferylalcohol 3.230770146 3.040444732 4.954785517 2.952570409 3.00471343 5.512890195 2.426910433 2.663477071 3.731468352 2.939742614 3.32824151 4.449035444 9.915952987 5.244535416 5.718558521 4.034720513 5.660484637 6.257693884 4.725414259 3.874990082 2.730492811 1.246824318 2.631884703 2.081838787
Phenazone 2.6361592 4.214020047 2.594204429 3.706789001 3.672477644 2.631562071 4.246270907 1.953280546 3.339396481 1.96954286 4.371166055 1.87321321 2.892868801 3.633709645 2.133327639 2.878967442 7.046377006 5.123555255 3.074303012 2.39039475 3.303989556 1.509971704 1.767288685 1.677163455
3,4-Dihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate 0.442620542 0.462985628 1.0303543 0.590195667 0.65555951 1.333634785 0.997719757 0.273946757 1.069978731 0.702065025 0.755496583 0.567630063 1.243947626 0.552315537 1.527782211 0.688542248 1.068378003 0.594207218 0.69000946 0.485312803 0.323025071 0.524635265 0.349345877 0.540382416
5-Valerolactone 11.03671582 9.84501798 13.08596231 5.987163456 6.611117902 13.87992716 8.972150209 9.492589245 9.492649928 9.562741772 9.857991639 16.31339505 48.33835303 6.676468089 22.18018 9.61604886 10.47192313 18.97580249 9.730376014 7.466572165 9.041968291 5.416298481 5.359742682 4.0322058
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 7.931186529 4.690029777 8.021214414 7.377901406 4.760278242 9.02800777 5.666215976 5.191494456 6.276585998 6.434159336 6.909305523 9.73178044 22.6058422 5.422002024 11.69324878 18.10715381 8.494307136 15.70371898 5.232523436 4.496727609 6.774491006 9.042764381 5.665788902 7.533772949
cis-2-Carboxycyclohexyl-acetic acid 2.663891072 4.43273172 3.25198981 2.378750422 4.005296059 8.91831907 4.327311724 3.596740021 6.753096039 5.592698974 4.277622936 12.51050942 24.0935424 4.78392012 11.08602183 2.015713279 5.005438961 5.509787929 2.93665709 2.543284567 1.84888055 2.944920409 3.501785277 3.414179829
2-Methylfuran 6.001412133 5.274146275 8.25203657 0.627419508 3.973683043 9.492177853 5.714465402 3.083733067 7.303682973 5.398963287 4.793849077 7.968443572 28.88630969 6.443953057 11.37278204 5.267066083 7.085272135 11.55664658 5.470037574 4.746460921 5.059662382 3.907091666 4.617724036 4.307754409
3-Methylbut-2-enal 1.224425858 2.26246391 2.519547908 1.212287346 0.883842433 3.397897127 1.504479245 1.330138493 1.123564626 0.334264617 0.987800423 1.536432633 4.950718175 0.780167898 1.919410734 1.393232609 1.41404793 2.343335571 2.585948761 0.872983937 0.714183987 0.757001253 1.222850209 0.969112895
Cyprodenate 20.11816415 17.14679791 14.74186727 18.83150486 2.752856141 28.70940062 23.60251985 13.75790267 16.21216323 19.23565528 23.91912838 10.22375282 11.52025535 20.06707985 19.1782295 26.57709942 35.75635739 61.8459053 15.05429759 29.78972019 34.72132906 0.281669502 23.0867152 48.24945919
2'_4'-Dihydroxyacetophenone 1.119242347 0.849276506 2.115183148 0.833336244 0.699958294 1.465513563 1.103804707 0.309362998 1.695628872 0.913810172 0.643786613 1.869579331 4.331446613 0.790800329 2.624000157 0.436813912 0.803336597 1.833941747 0.861797499 0.474312872 0.641349789 1.418398525 0.682144128 0.380116069
4-Pentylaniline 0.937556659 1.537626206 2.026595876 0.900533451 1.209355082 3.263464966 0.508569024 0.754040257 1.585917833 1.038602589 0.761991302 2.110226245 7.523823476 1.195606516 3.179437223 1.809860785 1.341108729 2.793511627 0.541162726 0.890547058 0.99836405 0.728798998 0.71258623 0.631315275
[FA(6:1)]2-hexenal 5.022151662 7.283422491 9.499573859 7.43571337 4.570157493 9.952324977 6.678246014 5.787605116 7.543746528 5.17593546 7.399670553 10.68547224 31.84850392 7.121900067 14.55678672 6.391878415 8.288788089 15.78476854 7.825421183 4.353949056 4.917142143 4.10437316 4.971807987 3.750811088
Dihydrophaseicacid 2.204916333 2.720525084 5.165832138 2.209630168 2.180276174 5.053309229 3.192038408 1.294385105 4.500459981 0.898565545 1.655065357 3.59564519 10.14011915 1.681358371 4.984150611 2.520075505 4.005598162 3.499852418 5.752250737 1.5205037 1.074523008 1.171937073 2.047417244 0.93277245
Styrene 202.8909846 237.6760563 207.2427185 209.9279933 211.0203873 203.4002495 199.030777 207.8850873 258.365492 209.0766416 261.9488937 214.3171918 490.4939475 240.3949871 201.450678 225.3153285 282.7121958 287.8271281 273.5706563 219.9061689 219.6406149 1232.598426 191.6508841 1598.994269
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 16.48749458 11.33521296 17.74920506 16.57554245 7.869402669 23.14580383 9.984515975 8.154071816 20.22733463 12.42302293 11.28378977 1.189798369 92.59438396 13.45500527 29.13567035 15.41022906 16.97822485 31.57494884 16.7228966 12.12957057 11.34494888 10.37391514 9.64234309 10.25943364
pentamidine 0.928192015 1.945780864 2.59686105 1.388145921 0.806315123 1.517183394 1.276676025 0.605607667 2.589622773 1.163689552 1.250811556 1.474516992 3.703669759 0.897792951 1.842011456 0.773027154 0.81637519 1.360980787 1.265395301 0.903080813 1.303507629 0.545421768 0.735505689 1.154526985
(+/-)-Camphoric acid 3.653507545 5.053583202 5.113182723 4.796876955 2.304155248 4.355468254 4.708450191 3.13016766 5.892624163 4.431838195 4.355216455 6.512253959 15.41938951 4.139566624 7.670418115 2.914961996 6.610023045 7.143300071 6.699085063 4.511178646 0.05308621 3.172452361 3.697232949 2.938820349
O-adipoylcarnitine 5.753330743 6.075083158 14.68629471 6.175492112 5.354517042 8.752519429 7.16129054 5.139088768 13.71901735 5.813459881 6.545067099 7.445136789 14.26238413 11.51393655 10.36875441 6.126242442 6.696375772 8.447605692 7.287273972 5.299916358 6.030572706 5.023865196 6.828863175 4.840709533
5-Pentyl-2(5H)-furanone 11.45720292 9.319041097 16.0465777 10.54926139 8.401303398 18.79749873 8.742947662 9.904325702 12.24098292 9.060146933 8.963725458 15.24595069 48.15972715 7.603318708 22.47723465 8.627067853 8.865648938 18.27807866 9.329978539 7.206662736 8.94499861 7.216721673 6.702209475 8.602206162
11-Nitro-1-undecene 1.527482794 1.637124404 1.025758682 1.910446285 2.016415498 2.913990559 2.633863245 1.459332463 1.755744327 1.494574711 3.06495242 1.495822344 1.589674181 1.872030719 1.480813176 6.020242442 3.868886575 3.301919445 2.054927326 2.150173703 2.202246497 2.27949865 1.104826185 2.289958256
Catechol;1_2-Dihydroxybenzene 18.20293621 7.936256473 13.58228649 11.45864242 5.851394134 17.13778877 8.353848057 5.831065357 25.69859873 10.42810885 11.45840476 18.22777138 45.5934214 17.42520944 19.45039401 6.081720956 9.123088485 19.20651459 9.909552373 2.523166397 6.582422473 5.067473093 1.489084466 5.428378324
MFCD00153469 7.856512322 11.05212487 7.444549594 11.04436526 8.166164025 12.71453049 11.76675396 13.9554402 11.61754986 11.11737633 13.59694813 11.54898602 15.76743897 11.83314386 14.14410021 11.94224595 12.98377178 17.77569757 11.3627501 7.359552759 15.12558931 6.652889599 9.469466352 12.2653568
Dibutyl malate 0.990034557 0.709284353 1.342124389 0.518177711 0.577056209 2.094678851 0.326117518 0.229578796 1.292972139 2.486944032 0.27708862 1.1956457 3.787255084 0.480468499 0.826628666 0.832838124 0.819768189 1.449631435 1.455897415 0.585631332 0.461866379 0.352216153 0.487126104 0.154524956
Metanephrine 2.488950729 3.911312296 2.537836537 3.081209548 2.948514375 2.578531565 2.902194927 2.107633395 3.372386677 2.657256513 3.687546957 2.561681141 3.527824248 3.598745917 2.631578727 3.449269443 4.036422147 4.498613816 3.423632306 2.603758093 3.057889066 2.140225727 2.73907895 2.682508661
4-Oxocyclohexanecarboxylate 1.673702955 1.841653954 2.468020787 1.162495351 1.113268035 2.291498348 0.464629436 1.704864076 2.83831702 2.402674153 1.219784588 2.096447701 5.338586131 2.798746852 2.926989773 1.027540091 1.362694006 2.774047352 2.182516726 0.898045089 1.01897186 1.627815894 1.200799536 1.022078002
[FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid 6.575278306 19.9738079 13.09392692 6.647419786 12.17636675 13.83685657 7.061380354 1.293892128 5.181595762 0.753660591 6.975069748 1.831764713 4.358920032 4.764682919 5.800161256 2.141209833 9.155280891 3.320578715 0.653289769 0.458987776 1.277627716 0.287903281 1.249950238 0.226963842
octinoxate 0.901528431 4.189982417 0.623254794 1.113978016 1.397613327 0.900704673 1.120897611 0.767858549 0.955768443 0.984634228 1.110192394 0.953370122 0.850178749 0.971056447 2.68414433 1.740770125 1.502392522 1.839041927 1.339296952 1.484865123 1.826640582 1.225315062 1.482225069 1.937258769
2-mercapto-4,6-dimethylnicotinonitrile 223.1500843 408.6491712 292.2640178 404.6209409 275.8092867 206.6985953 258.4201828 361.0530396 234.0780912 254.2106869 271.0775489 173.1441864 179.4998827 268.0896351 222.5398118 235.6625124 233.3085365 229.0119702 337.4820461 224.5215893 413.4165014 266.0942787 229.9226773 292.8636411
N-lauroylglycine 1.763405605 3.370477734 2.153353365 4.28192384 3.266139012 2.361757625 3.57469808 3.13457379 3.526798074 3.857447692 4.79679502 3.009847235 2.397190448 4.001460648 2.581267253 3.848083069 4.379963823 3.563512712 2.96102623 3.142141123 4.40646143 1.782309794 3.283622778 3.496532249
15-Keto prostaglandin F2α 7.423333019 7.424366103 0.882020931 11.28929992 8.678424858 7.777188973 2.820177257 2.982030022 1.656251322 2.018205153 4.585179492 4.026615371 7.84572594 7.638786731 6.445993439 9.860046432 7.306402918 3.612580225 4.143576991 0.695485664 2.107470964 1.534998119 0.62137036 1.314467492
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 35.53291996 55.56895965 39.0601926 55.23850911 45.41331758 46.94025281 64.86285538 57.05321623 69.88692462 64.8984325 68.08888075 46.18973269 46.62836258 64.61542716 43.38239287 90.67762058 82.13467699 73.77951808 52.53485331 46.38660314 95.47215513 47.56611942 57.98941787 62.06589997
Elaeokanine C 15.54897929 16.33461596 10.94019872 17.10844969 0.515696188 17.97421404 18.79517876 30.68115834 19.55712349 20.40495506 22.10966473 13.9266529 12.21143566 0.139104152 14.30339225 28.56909926 22.30230837 21.1866028 19.05440974 12.94831794 24.98195358 0.13543287 17.63650784 22.7679238
N-Butyryl-L-homoserinelactone 2.993009916 3.98104782 2.122935472 2.923140189 2.746746471 11.37065187 2.573843635 3.113162479 3.77728989 3.687372434 2.51728 1.816564636 2.404132997 3.766792616 2.146648268 3.097377703 3.467364813 3.249786266 4.089032553 2.663922684 2.981138741 2.777431088 2.655984102 4.324480724
2,4-OCTADIENAL 8.009434048 7.876723423 12.44232737 7.934955408 5.167546701 16.62271941 6.222763067 5.027609348 10.57376274 8.038263893 6.034182414 15.19442618 58.01322411 9.165614284 18.02166876 5.665734369 6.534019294 17.32836184 6.69292926 6.00090624 5.251322762 3.915671243 5.706701409 7.329167288
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 3.470006477 7.313438486 17.29228357 11.84090749 5.026440056 21.62723698 6.903231602 6.524014741 12.49093414 7.283941411 8.524470353 23.26235784 77.01155071 8.851075803 32.18911702 6.9689407 6.085205589 41.21280539 16.51847315 6.247182379 7.217503462 4.970996417 7.172143622 4.824970242
5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one 12.87665394 18.52931305 15.02787814 18.801555 11.98672919 14.01735539 18.16905865 12.65266066 15.74421294 11.56280447 16.55675384 9.021596773 17.96653123 16.30992752 20.84479895 22.7458879 21.50003896 21.09994242 16.64532197 12.0523882 23.63628034 12.64609693 11.72755522 12.02036304
glycidyl oleate 3.361907249 3.914624664 0.673034242 2.581008886 2.206586748 0.760571803 4.28367036 0.788226387 4.129172165 0.36321897 2.837710016 1.86655718 7.597272699 2.26333501 3.160364774 3.274486575 5.015022459 2.433413182 3.579276098 3.490781475 2.301764239 0.348749231 0.392392606 0.412882948
3-Hydroxycyclohexanone 16.07243113 17.98892772 24.55918017 18.58443841 16.41176053 25.85907407 15.00872665 13.46751389 27.39809885 15.73849781 23.12647837 23.80644218 79.21817939 19.11873826 37.05508431 14.75470874 18.81009152 29.57269122 18.31366082 14.00236705 14.19388021 12.92098561 12.71787015 10.88900525
3,5-Dimethyl-1-phenylpyrazole 68.85799094 116.0923879 65.60727675 64.74103134 60.26368774 64.71945243 84.27798399 68.89898088 81.26470863 65.48617972 80.06634831 48.64345832 195.5962618 84.84256661 69.90609318 91.39429096 187.3588336 148.7002476 70.74390002 64.29321798 101.6113397 53.02183837 61.80715336 60.48761621
LQ1825000 18.16531652 20.57970236 20.12796656 7.614344475 18.03885831 21.64583083 15.28375191 16.16048211 37.61818085 14.20740121 7.607322649 19.97323756 33.44495942 18.42163507 20.22817367 18.20248798 41.9581476 47.8696807 24.37781629 31.57134046 17.18663793 12.79971669 14.86811153 17.19023478
N-Nonanoylglycine 3.103303842 4.558765886 3.218544716 4.440800949 4.204634308 5.63608599 5.071329151 4.112592338 3.90623591 5.193525384 5.976759156 3.631459608 2.404083377 0.35845236 3.202506776 5.846346769 6.078205198 5.598341357 4.250813148 3.937388258 6.466678815 4.06830644 4.470581978 4.639079334
Tetramethylene sulfoxide 33.36018117 45.0363958 33.22480585 36.12150979 38.20809547 29.65802725 40.87419462 35.68422107 42.39618141 31.28643577 42.40341311 24.63181199 23.59097525 40.11927802 28.53440431 38.8137882 52.19050573 39.38928473 48.56731182 38.23488615 43.36045539 25.32818632 29.2972381 36.41388758
methyprylon 1.65474793 3.271308737 1.467837915 2.291807953 2.782323296 2.892529008 3.411496694 2.834485945 2.66267823 4.001829338 4.252710507 2.680749315 1.61242718 3.342778158 1.813856987 3.961402078 4.264523161 3.201483828 3.118550568 3.171766597 3.831704442 0.072620118 3.102122089 3.391724712
hexahomomethionine 8.03159558 6.192336319 8.680878844 8.129324881 4.084618073 8.410502231 5.879401504 4.875695822 8.053950848 4.275604799 7.720776437 7.465108238 9.922030353 5.660034285 8.190639272 4.2006107 7.132250118 12.30622239 8.271429229 5.009298391 5.536915718 3.050767801 3.342037261 4.500330029
Tropinone 2.407944887 4.27757566 2.466352243 3.073426312 2.641374917 2.816973066 4.48742528 3.144412728 4.093948503 2.927443258 3.236608376 2.542240755 4.712946886 2.715223223 2.32979166 2.6479125 5.009168309 3.044955966 4.055165112 2.63261155 4.43458408 1.896745294 2.36013428 2.619136264
N-Methylisopelletierine 8.03159558 6.192336319 8.680878844 8.129324881 4.084618073 8.410502231 5.879401504 4.875695822 8.053950848 4.275604799 7.720776437 7.465108238 9.922030353 5.660034285 8.190639272 4.2006107 7.132250118 12.30622239 8.271429229 5.009298391 5.536915718 3.050767801 3.342037261 4.500330029
Caprolactam 7053.595828 4391.652653 8064.260122 6753.595399 3831.947366 8871.383012 4249.555684 3959.764687 6711.199725 3735.651305 6428.428717 9399.641839 24655.44652 4616.776514 11446.79778 3456.663662 4881.454559 12633.33058 4997.565833 3909.775977 3943.811102 3092.415676 3154.671156 4143.141845
1_8-Diazacyclotetradecane-2_9-dione 434.0056168 143.5111875 466.3155309 323.6601375 144.9033035 596.3540609 137.5205172 145.5590508 320.9894194 147.0670486 306.731576 662.9250991 1947.420501 169.2613218 775.7400545 126.1935202 184.0699893 913.6501971 224.198942 126.3751743 134.4100673 112.1598754 105.5315984 142.1958755
2,2'-[1,2-Propanediylbis(oxy)]diethanol 7.822980479 9.445156517 7.528432692 8.493493733 9.291358426 7.587267527 6.869038045 8.39323936 9.109378434 8.249423104 8.447996029 7.153889035 14.21257339 7.925990421 7.601718137 10.19286244 10.26328554 10.18541182 10.03457581 9.216821789 11.09163982 5.919759774 6.946182133 8.750835627
6-Methyl-1H-benzimidazol-5-ol 10.87474033 18.14162442 14.16822414 18.54715757 15.56670753 10.27486045 21.27095113 16.8986458 12.46885431 12.84215965 16.08768483 10.06264715 8.284836247 17.14996396 10.05475521 20.54915788 21.39284805 18.40293318 14.21306103 12.74985769 26.06138481 16.32575159 12.9900231 13.09032268
methionol 6.442013187 9.319660776 6.542071351 6.660585929 7.345694742 5.578931745 8.593020457 7.692231427 8.2324045 6.075792372 8.058977214 4.519393194 6.406257125 7.214451468 5.26203787 7.659718019 11.24009162 7.162970917 9.823514702 7.724559809 8.551358574 5.566447716 6.863170078 7.188769986
3,6,9,12-tetraoxatridecan-1-ol 7.396581024 9.426954381 4.601918936 7.773233116 5.940605525 6.008424037 9.66439902 6.880105881 10.47337772 5.477852674 12.99610512 9.154399197 9.124983905 14.25367103 7.094675861 8.432278286 11.18852994 7.738420444 8.613644499 7.675946161 15.92482765 7.301466288 10.58759185 8.189184499
ARECOLINE 1.785668178 2.467205 1.65749495 2.41983638 1.811925077 2.950161348 2.730854431 3.922139596 2.084235044 3.671709309 3.246926215 1.93096585 3.182029781 3.01479335 1.66620665 4.038215702 5.357754505 4.484761316 2.391129811 4.11515873 3.359679195 4.48331527 4.462159596 3.810544241
2-Hydroxyphenethylamine 6.156940847 12.76893401 6.240793206 9.426880591 8.844940816 8.64369613 11.21454434 16.22888352 8.973393944 14.72133129 11.88179063 9.78943273 3.375871172 13.14477823 5.03246356 17.06878865 17.54347888 13.06369528 9.10632997 14.94012095 15.44209325 15.59559626 19.61822605 13.2354199
Glucosylceramide (d18:1/24:1(15Z)) 2.649989533 3.971409844 0.986085211 1.289146883 2.448360953 1.177349708 3.502535959 0.340069579 4.431213134 0.195821805 3.763791236 1.118645879 15.11472783 1.274489923 3.561132033 1.494480422 2.806905768 6.373488571 4.4117171 2.913858242 2.181238909 0.05901655 0.676246098 0.092781011
RI2735000 2.017953759 1.369605305 1.607643275 2.824456543 1.056487376 1.785746384 1.497504884 2.192902521 14.8622231 1.340705981 2.023671929 1.188490855 3.195260407 1.925976897 1.860619601 1.157113362 2.688339871 1.399704844 1.588757265 1.688237809 1.131956851 0.870697402 1.512079632 1.142233703
(R)-4-Dehydropantoate 0.791589614 0.868452872 1.287811019 0.911450857 1.469713676 1.111513355 1.34261324 1.163144772 1.424402134 1.111660254 1.454259701 0.805886707 3.064344129 0.993214749 1.046610063 1.061424941 1.13207585 1.115106134 0.725565863 0.777033086 1.387677563 0.42957875 1.075876689 0.432358578
Hexanoylglycine 0.538608816 0.382012595 0.271758734 0.699207065 0.559300552 0.392490317 0.548471941 0.639171824 0.516617622 0.966164182 0.506793005 0.423701345 0.179954818 0.435582446 0.60590857 0.710499082 1.191912635 0.808885277 0.717131124 0.742822729 0.686019555 0.952530124 0.703932769 0.907049857
1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) 3.316626689 6.29903192 1.547490348 3.512246845 3.140035113 1.431107808 7.62641311 1.521304093 5.216374094 0.432481082 4.059252743 2.677483299 9.806120583 4.42551449 2.852929325 3.593736047 5.480790427 2.313912464 4.111397404 3.237156176 2.725039589 0.060220304 0.531915467 0.068428856
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1Z)-1-octadecen-1-yloxy]propyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate 3.269815714 4.587580398 0.837971122 2.526484877 3.270425334 1.086302407 4.964795975 0.427361584 2.574185113 0.158367649 2.639167261 1.591588526 16.42207539 3.017049988 3.183646095 3.525279846 2.884367474 2.065857073 3.064782901 2.919959466 1.564489327 0.11427055 0.420284273 0.173825509
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 2.718727977 6.52874 1.522296795 2.986820329 2.824932028 1.24661514 5.72268453 1.060397916 3.143340702 0.276703666 4.365630314 2.366214127 12.17300236 2.597214491 2.481976129 3.020839674 4.083452123 2.342125673 3.847382985 3.511229407 2.235591723 0.080990439 0.332900965 0.088063495
2-hydroxycaproicacid 11.14564891 20.82414575 13.82597699 17.91568037 18.16433465 12.88494415 9.988917659 11.95053021 18.49890902 17.50843197 13.19963611 14.38208133 2.843316111 19.36843951 12.22926758 14.4873254 18.8594929 14.11562198 14.76304127 14.23334172 14.81123553 13.22357145 2.320077524 13.17588864
PEG-4 177.9469439 261.312393 175.1624456 221.6209865 189.4219067 149.6128916 143.1190446 163.340174 217.5144974 250.4771107 167.3300745 158.1993028 260.4093159 233.057373 195.5661843 195.2806489 283.7530586 213.1322942 202.4588546 228.9283034 253.2824867 163.69059 172.5087826 177.0115369
2-(Methylthio)ethanol 23.67489753 29.80768868 31.70393964 27.63444506 28.24531026 28.32114294 27.82851978 28.18216755 30.83771597 25.06146449 29.75705497 25.68010641 41.92275532 30.45483636 30.50768987 27.38213393 40.10342653 41.83696227 39.66129991 29.81441248 33.6448968 20.02479183 25.03069137 30.1759237
2_5-Dihydroxybenzaldehyde 0.139393431 0.434509304 0.554894923 0.421013215 0.667565825 0.433813469 0.455058895 0.471584923 0.491596624 0.688624151 0.625717968 0.543302983 0.504804405 0.609778199 0.585263776 0.436617934 0.667117091 0.701210342 0.691500069 0.499175588 0.65164249 0.367974394 0.456137677 0.723035739
Melagatran 14.24205316 19.24254676 16.5498706 19.93846886 13.99263319 14.63938753 18.98622422 14.27199193 17.26725029 13.96647872 19.00729438 13.20211967 18.08743466 16.67224291 16.708151 16.36766955 21.52518853 20.26749379 19.4990618 14.25705866 18.26066679 9.474289909 13.12682042 15.77359601
(R)-Acetoin 11.58968067 20.25028567 17.15547083 20.9752888 18.96155274 11.50667124 11.1526319 14.90005764 18.75165179 20.6137913 16.51500733 13.6608819 23.17007314 16.08032713 16.74817041 17.33189341 21.92984515 20.68309082 12.74234011 13.97131554 19.38107248 14.90237562 15.07007851 16.73933693
PEG n6 91.6520968 120.4499074 70.02030597 95.29894789 78.75538676 94.53914813 75.70262953 64.47051121 147.4141003 128.1791841 62.49261017 59.14761697 84.77268887 118.4725118 76.53490322 110.1463524 88.50087009 114.7619355 76.2901061 78.44801561 126.3853944 68.19522839 78.57335846 90.56620114
1-(1Z,9Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 3.593379741 7.461205764 1.878563221 2.717309517 2.534709488 1.441081196 2.812067109 1.04908883 2.146918186 0.08651841 1.320886956 1.361213255 8.405587144 2.954452282 2.543242498 3.307488256 4.400936067 2.557420292 5.282664169 1.958527758 1.68150116 0.063194143 0.262107236 0.066788155
[Similar to: PEG n5; ΔMass: 35.0157 Da] 0.630253807 0.808564365 0.854018452 0.715506122 0.701135637 0.518720582 0.941335565 0.797812011 0.931819641 1.473670332 0.74947695 0.560726235 0.968281275 1.040288728 0.78665568 1.059279267 1.130644929 1.051018332 1.185065164 0.674743194 1.217477766 0.595221771 0.819947281 0.923532827
[Similar to: PEG n5; ΔMass: 17.1508 Da] 1.875999188 0.675641163 0.455189221 0.636275462 0.862676114 1.03784436 1.186357517 0.544231035 0.562769171 0.380613593 1.030097557 0.562131226 1.357432546 0.531458769 0.616968943 0.685016346 1.011272736 0.5146079 0.579828471 0.585297525 0.474126459 0.289649598 0.306899683 0.363494468
[Similar to: PEG n7; ΔMass: 17.0262 Da] 45.72688535 61.1809718 37.49663944 48.3752119 44.81690924 48.22972535 38.14202234 30.58140332 65.34634542 98.08857897 28.9409471 24.97895584 36.74374635 67.63330473 41.25982202 77.24328996 48.89988734 96.82385031 32.32992378 42.142069 74.26933528 34.94497996 37.94420754 46.92401858
DD9275000 267.5777983 847.3104275 300.9342629 337.0312371 290.6930433 258.0451402 414.4740607 275.0324288 310.5066951 262.7317675 316.9274629 222.5676271 523.9782583 309.3068468 300.3767223 561.7008929 452.4939474 395.788897 324.6066264 293.0359103 545.1146408 354.0515026 250.4141312 248.1708736
N-Pentacosanoylglycine 2.846831881 1.93045607 0.36767731 1.331061172 1.750146446 0.374937174 3.018566083 0.100823863 1.737531426 0.108305831 2.152146589 0.660128951 4.949996032 1.370942034 2.315201133 1.701394956 3.68836381 1.083449369 1.553736477 1.49096811 0.730482622 0.077145076 0.079807885 0.083614337
PEG n7 45.72688535 61.1809718 37.49663944 48.3752119 44.81690924 48.22972535 38.14202234 30.58140332 65.34634542 98.08857897 28.9409471 24.97895584 36.74374635 67.63330473 41.25982202 77.24328996 48.89988734 96.82385031 32.32992378 42.142069 74.26933528 34.94497996 37.94420754 46.92401858
HO-dPEG8-OH 11.49197862 11.99504041 9.745041803 10.73460935 10.63364041 15.71517732 12.51050732 12.19060503 14.19216375 58.97522432 9.838925353 8.096524858 11.92080337 31.25290375 17.54991234 43.20979447 18.21546926 63.39452545 9.756923939 12.90555132 16.70559952 12.13543655 9.714361932 13.71101702
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ΔMass: 38.0421 Da] 11.49197862 11.99504041 9.745041803 10.73460935 10.63364041 15.71517732 12.51050732 12.19060503 14.19216375 58.97522432 9.838925353 8.096524858 11.92080337 31.25290375 17.54991234 43.20979447 18.21546926 63.39452545 9.756923939 12.90555132 16.70559952 12.13543655 9.714361932 13.71101702
Octyl 6-O-[(4xi)-D-xylo-hexofuranosyl]-alpha-D-glucopyranoside 0.227622692 0.129639811 0.082830088 0.112479474 0.080888286 0.326052061 0.623079638 0.141136001 0.10051693 9.136988872 0.198653038 0.106698995 0.265156067 3.532737716 0.758231316 20.43331226 0.678356102 31.76044439 0.162904984 0.975045328 1.930995045 1.38409567 0.214972812 1.62713162
PEG n10 3.581883998 3.22038679 3.266688075 2.985780113 3.337930786 6.022496299 4.24605672 4.54007266 4.426368888 24.57478603 3.327994505 3.11642429 4.808053483 13.1297402 6.51251825 21.94029104 6.86557457 33.2750371 3.598461441 4.816845685 5.244418238 5.142074779 3.705673557 5.797945464
PEG n11 1.815463592 1.749676971 1.08050369 1.933572515 2.100482061 3.812220919 1.200827045 2.644992024 1.633491293 16.63794578 2.40887431 1.589655109 1.951231026 6.90800863 3.742054122 19.34401429 4.797789248 26.19424102 1.58662032 2.397329602 3.71957945 3.105712978 1.938948854 3.547623
Zonisamide 0.978437768 17.92619018 1.468141657 1.341302275 1.503771024 0.970046185 10.46487234 3.978715605 1.903830218 3.043429577 1.132048942 1.35584266 1.907693939 1.389720873 1.232439138 22.56470279 1.361091386 1.384495211 2.072677607 1.137332458 8.430910416 6.926940335 0.991777288 1.541434952
2-Mercaptoethanol 35309.70081 39412.3569 38586.97192 39038.48154 25811.09752 37674.957 36598.00559 30498.31661 44124.65457 36137.53919 42619.39385 31847.74445 61145.53658 40392.46653 38673.44267 37810.43135 53274.32643 47073.02925 49138.82803 34683.87312 43937.73643 26536.33675 29831.81517 37351.96587
(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime 9455.716108 12347.2192 9818.290958 13987.33033 9779.459329 8957.704174 11542.47002 9550.045941 11696.62247 8796.412933 11849.01098 8790.795272 10948.72364 14100.39223 10142.51457 8859.929486 15127.25383 10840.07784 12725.40792 10085.00645 12515.93694 7949.066624 8967.047881 8717.120048
Nicotinamide 1219.773849 814.8869868 493.4930753 1140.164022 440.1584126 447.3114064 1053.660602 814.9668796 729.1862378 645.100349 707.8662994 588.9295775 796.022142 410.0061481 301.7560456 449.0513003 472.925907 284.5792756 763.3885001 486.147346 398.5538154 450.5187594 612.6397105 260.0977537
PEG n5 56.85297943 54.38617869 37.04759456 44.5207709 32.50879085 49.82879549 63.92940959 34.43429857 67.4618496 76.4058961 58.85540782 38.40203439 51.16000771 75.58199505 48.72974232 63.09374481 65.4197013 38.89728237 56.64521642 60.27517658 24.4395853 58.21309521 28.50346404 32.60719595
butoctamide 48.62690299 48.17411259 34.25447151 49.80974297 2.529197337 50.04381159 57.68626302 36.92391511 42.91098345 46.66314174 56.65793373 42.21197668 48.8523099 50.54005114 56.74715976 39.42770003 78.76934183 44.13240203 48.82546319 55.63181361 57.40218516 30.57558378 35.32691754 47.28774086
[Similar to: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide; ΔMass: 38.1714 Da] 17.11802973 33.67177997 37.28008111 35.1867319 21.63160614 21.44662412 16.96877204 26.41943981 56.39107254 55.48673768 28.54725572 36.26032067 27.01100215 54.81030534 23.44822577 37.48692686 39.02452639 30.52175891 37.85891772 9.258670711 60.70128319 35.39002477 35.9967358 34.0299193
5'-Methylthioadenosine 0.874144279 0.545737122 0.34241739 0.373262101 0.401125951 0.157356398 1.45611735 0.477333936 0.185779521 0.289229525 0.240390422 0.447034708 0.198818969 0.37436504 0.13959821 0.153092117 0.243584114 0.178801573 0.148833879 0.18277613 0.191597086 0.09854019 0.154517424 0.154683088
[Similar to: (1R,2R,4S,16R,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0Âa,Âaâ·.0â´,Âaâ¶.0â¶,Âaâ´.0â¸,ÂaÂ?]tricosa-6,8(12),13-trien-11-one; ΔMass: -131.0052 Da] 13.20235807 21.80738089 18.03399896 19.78274506 20.42201821 25.80848657 22.42840611 12.73978826 27.16046641 45.59337929 14.47960002 9.638021644 20.88791386 31.4280965 14.55680509 31.95773561 21.70319512 52.97530018 16.41207393 16.09905835 38.2864371 17.5952575 15.96238599 21.80176596
Uracil - C13,N15 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25
Salsolinol 16.19266155 24.50807711 31.1384712 22.16709163 16.80013044 20.86204032 6.797385728 4.233593871 2.81655436 1.925799977 6.320849437 4.727476046 20.88700925 16.32865003 12.86507113 13.03796593 24.46140608 12.87560925 3.462903027 2.146508761 1.890216285 1.701782822 3.043696195 2.26090854
N-Undecanoylglycine 3.98475921 6.39453131 5.685330751 6.709004355 5.114812345 6.027804431 6.699197922 5.058917825 6.329134937 5.339425283 7.094997395 4.511837393 8.411732255 4.348660847 6.065653329 5.082497037 8.113527623 6.299023154 8.077801631 3.893921698 6.9560654 4.489168346 5.019519569 3.756077422
[FA(16:2)]N-hexadecyl-ethanolamine 4.677834841 6.492041508 1.86356784 5.144842728 4.830669079 0.867314838 12.23049341 0.760397225 3.399868466 0.869759316 3.650374578 1.900251366 10.68663392 6.586953207 3.802054524 4.291071709 9.324689049 1.699599471 4.563023496 3.580919739 1.459451236 0.183177553 0.222089315 0.249668965
4-oxo-5-phenylpentanoic acid 17.71152796 23.11995091 18.15613299 24.70669734 17.43645759 14.36965649 21.42863042 16.17402281 11.23510832 56.7203981 9.387389885 13.29120776 11.96187028 21.48472866 8.891201555 13.61714402 15.11195544 10.75854416 13.6387276 8.85113764 16.48944555 12.2780293 13.95656013 10.1684019
n-Hexanamide 95.25896748 101.6903535 122.4781264 109.1414351 101.5313706 129.7695535 102.0642038 75.00788064 115.6389601 107.4783484 123.0775367 111.5322476 92.66031495 126.7204679 116.6510563 99.38577671 154.1267985 146.6195902 113.7205295 114.9161293 118.9202256 30.03932002 39.80862676 43.60820366
N-Acetyl-L-methionine 6.268284747 7.74187702 5.764595935 11.96872106 4.075045783 4.397468043 4.348348894 2.768659552 3.341718124 2.270312618 3.424454546 1.391458367 6.189851911 5.305304967 4.149818747 8.786967034 5.839262733 3.96252279 2.229328155 1.90301374 0.466993638 1.600617585 2.464649906 0.523192765
b-Skytanthine 2.691909198 2.829286023 2.389525609 2.569725666 2.119447231 2.431675921 2.230687862 2.140650843 2.166359422 2.036153789 3.16188226 2.355232311 3.995155803 2.236885017 2.723560079 1.564944806 2.22312692 2.364268957 2.524095705 2.233157517 1.379893668 1.31207814 1.352217965 1.598119002
Hexanoylcarnitine 4.030125346 1.629965587 1.597109126 2.917068308 0.391722256 2.105546981 1.390928984 0.900235356 1.776681598 1.954542824 1.356491011 2.404894807 8.956000809 1.048832791 3.964996747 1.093824241 1.265632997 3.481686803 0.878683457 0.710577614 1.286802532 0.505231913 0.617627366 0.271529918
Ethionine 7.183517596 8.943729445 8.047426497 6.619038431 6.320575205 6.233572961 1.977314163 1.947786177 2.539775945 1.111608944 1.499896032 1.895556018 5.523801135 4.314255193 4.262089275 3.924986635 8.33034204 5.036329053 1.874761687 1.148672287 1.31667121 0.862979777 1.380639436 0.640516255
Deoxycytidine 1.563796721 1.50304048 1.380273561 1.897935184 1.241783606 1.108444612 1.859246169 1.37023276 1.181741911 1.450059813 1.285071682 1.13744485 1.770265845 2.088484734 1.548849998 1.972083701 2.439599697 1.579928594 1.83064079 0.892862471 1.137530588 1.083035332 1.180374427 0.933114465
Bethanidine 27.86557366 8.212772366 8.158426519 6.451251111 4.320696288 3.94343111 5.770471157 5.39924885 12.20330231 7.899855519 6.215472149 3.215991799 9.161991294 7.092446725 5.333338047 3.934626591 5.60074927 14.49828198 6.18142701 4.074075403 5.469918173 8.434298017 5.572483172 4.414193856
2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole 209.4941298 273.9137945 224.0745705 305.2497118 232.7684936 220.1983584 211.960867 159.7115372 283.4525128 221.8414113 281.8350461 192.7556062 181.9475187 292.2606828 247.6106786 236.2124119 435.9413857 248.293151 321.256304 155.7659793 231.5666303 151.2478695 196.8848158 228.0914584
Pantothenicacid(VitaminB5) 214.7552255 208.9677208 103.8198494 182.7722248 69.0580339 104.277882 235.0586614 112.7293245 99.41807888 103.6619262 131.0927999 73.62198293 106.1928851 77.6570789 48.92537884 56.91425782 89.41615684 41.99150859 80.90810005 58.55507844 50.22667636 54.24084505 67.05024164 32.62589357
Urocanic acid 105.4210567 109.3288308 61.38598948 97.50795794 52.38535858 70.37153524 91.48755203 71.69459401 57.8118003 112.7439333 51.18997799 41.33813624 109.5195054 59.5495427 72.76722156 93.51072701 96.93505257 88.8667132 81.9778095 80.2265194 27.95573347 84.60505779 63.85271094 37.37914757
2-methylbutyrylcarnitine 41.83023614 44.54323522 29.35249487 39.0259345 16.96252335 19.8694394 22.00249823 20.2110201 33.81110009 27.69190405 16.01179641 21.12411243 77.23505774 28.94521821 33.79037346 29.55514167 29.76955835 26.40461707 19.72961079 13.46414374 15.50174498 17.96772583 14.69924117 3.793222609
Capryloylglycine 2.268490453 4.608117286 3.635645492 3.569175677 4.560907421 5.051110012 4.189168922 4.10822166 4.75596151 6.547990664 6.093511672 4.703008024 3.498906972 5.056958624 4.42297867 5.587534893 6.598488158 6.213986571 5.431211206 7.393570532 5.631110293 4.089944503 4.306261803 6.508290786
Drostanolone propionate 2.643502267 3.875850937 0.969942285 2.689018206 1.658257627 0.791083636 4.324546169 0.410805789 2.507492008 0.246664745 2.070370835 1.234721599 4.777361289 2.018741361 1.26868538 1.955354149 2.412109213 0.645991598 2.255598641 1.065663191 0.659411524 0.047485988 0.132659289 0.049635467
pamaquine 3.218667465 6.334533733 3.118078411 3.113733459 2.826800486 3.337769697 4.037165954 2.381289593 4.692550007 3.447469008 4.746500862 3.263427698 3.324678124 3.88064283 6.314550985 5.045559217 5.037132671 5.604785775 3.69233584 2.091176686 6.390835032 3.333565277 3.194569169 2.80527614
Adenine 0.675224929 0.792605028 0.328774893 0.662690257 0.178483199 0.398958285 1.358998038 1.285918261 1.760904205 2.010919618 1.042612557 1.464252206 0.128858668 0.127964291 0.050814382 0.060154378 0.0643122 0.03008904 0.437493132 0.729521978 0.151453597 1.463332934 1.258987945 0.361912973
TO0127900 0.262423148 0.186745781 0.166081493 0.160293181 0.153267416 0.150946865 0.166227203 0.152936423 0.179071204 0.166680502 0.177011263 0.162377465 0.212564523 0.160858319 0.167296054 0.207803522 0.205344722 0.203002401 0.176482481 0.185857343 0.186415319 0.187012101 0.266529006 0.198831031
Adenosine 0.017212298 0.020852264 0.00677483 0.061945591 0.003931361 0.003452794 0.089100068 0.233366356 0.057695117 0.042218412 0.014320458 0.172639461 0.037869805 0.001513524 0.001386954 0.009822032 0.002046357 0.00154451 0.079448147 0.125899557 0.157482645 0.409130801 0.273484439 0.240947303
gamma-Coniceine 0.043194259 0.019275397 0.072346275 0.012392328 0.012599816 0.018473463 0.877594664 0.02063137 0.025729028 0.013573587 0.144815839 0.031884271 0.04481534 0.007144009 0.007509183 0.034915596 0.298559725 0.076596538 0.032301083 0.069178181 0.008782734 0.083977075 0.041241792 0.010130431
6-methyltetrahydropterin 0.035619602 0.052752 0.061264627 0.06709102 0.061312045 0.058375635 0.050640384 0.068493343 0.050304272 0.070729634 0.053790739 0.061641819 0.052778282 0.060130857 0.051146588 0.063526369 0.057308796 0.04860038 0.058766016 0.04819432 0.048296427 0.067039835 0.10932719 0.040449461
Coniferylaldehyde 0.011635516 0.02194088 0.030217617 0.027339732 0.019910928 0.022874604 0.0131033 0.007431031 0.007458617 0.004982201 0.012039538 0.010898748 0.018340643 0.020135475 0.020677353 0.023766451 0.026386449 0.017197113 0.004489469 0.002955796 0.002869753 0.003711832 0.011490128 0.003206293
Uracil 0.053103323 0.052302731 0.047584225 0.067390952 0.056567587 0.057493966 0.046421751 0.068535555 0.051184726 0.056064914 0.034535359 0.025247601 0.0499022 0.048915542 0.041433741 0.048504829 0.040246918 0.036404052 0.042599707 0.033376135 0.032137126 0.057080586 0.104984507 0.024548128
8-Amino-7-oxononanoate 0.020643492 0.015419465 0.015119761 0.022077153 0.014637257 0.020647181 0.017028662 0.022259279 0.011227526 0.008639056 0.016429106 0.012987502 0.018748677 0.015687314 0.011223838 0.021740729 0.020423058 0.020294369 0.010882501 0.019897017 0.014853795 0.03520209 0.041469885 0.021911352
Pregabalin 0.081579948 0.20686411 0.166648059 0.201261977 0.084184111 0.182409576 0.112835069 0.181729713 0.174021382 0.101939166 0.201318137 0.095311961 0.119116229 0.164582055 0.16983399 0.180058908 0.167911088 0.19632635 0.187371612 0.153724057 0.207073528 0.197914286 0.288198965 0.219410341
Crotono-betaine 0.081008258 0.2053995 0.16674496 0.200925431 0.084129119 0.182155778 0.112634993 0.181568511 0.173665496 0.062103571 0.200090499 0.095131848 0.118963098 0.164456453 0.161017939 0.180108399 0.168063665 0.195982513 0.186698284 0.154008283 0.206877231 0.198010494 0.289223369 0.219568441
MFCD22416941 0.01336605 0.015990274 0.003551512 0.00998296 0.008417579 0.001368309 0.037136059 0.001331965 0.014959431 0.001697206 0.013625034 0.004289829 0.030489102 0.012842418 0.010005459 0.013975271 0.022743365 0.001910258 0.014242388 0.013374788 0.003264142 0.000878223 0.001399961 0.000888633
3-Deoxy-D-glycero-hexitol 0.011390131 0.036606911 0.077397484 0.041556208 0.084450828 0.098721562 0.027874704 0.117045151 0.085033355 0.099394118 0.045870621 0.092317255 0.018476414 0.069125328 0.052828907 0.052680368 0.037243906 0.079915468 0.069159472 0.084337102 0.147806374 0.197002158 0.259749254 0.233656042
Palmitoylcarnitine 0.022672837 0.025758714 0.006147454 0.017945624 0.013778518 0.001449117 0.055692012 0.001297146 0.015972648 0.001670318 0.020541614 0.005798491 0.051528277 0.017591019 0.012018123 0.017769552 0.027293 0.004777676 0.019452429 0.015321623 0.004516413 0.000923529 0.001428888 0.000923395
11-Aminoundecanoic acid 1.740359805 1.986926314 1.587586992 1.606484343 1.619102921 1.818501874 1.750958781 1.55667817 2.142955972 2.026365116 2.085851797 2.044876108 1.483245569 1.705580984 1.957259528 1.876945792 2.00371402 1.285793925 1.656716205 1.309931671 1.93560983 1.270170265 3.130305694 1.729713736
Hexylamine 70.94793025 59.85429173 75.34756294 68.55800733 68.91890178 73.749688 68.63259764 66.07357944 72.13052603 93.55130409 69.27662291 78.55117676 63.76648313 81.85735155 68.17963117 68.86954229 70.39981172 65.23495189 58.31560091 69.76098847 64.85704083 43.30105559 68.1653992 44.69437701
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 0.072012469 0.051035847 0.055381903 0.059264835 0.037459382 0.056099403 0.039206717 0.042465646 0.049059555 0.048904276 0.028268157 0.063918667 0.139354234 0.032607255 0.072055372 0.03644685 0.028950231 0.051087818 0.028424788 0.022869399 0.023174409 0.039739981 0.068257891 0.018111335
1_5-Anhydro-D-mannitol 0.029692 0.032929869 0.034726189 0.031009769 0.038485995 0.026579771 0.035434185 0.035991093 0.027517171 0.033362648 0.034134371 0.028417907 0.020508333 0.025661518 0.021992023 0.01868961 0.021194255 0.019939642 0.014758673 0.018673863 0.021248159 0.029710403 0.051859736 0.036995645
(R)-3-hydroxybutyrylcarnitine 0.185644933 0.078107602 0.063943077 0.204939288 0.063165616 0.066368244 0.061326886 0.058175743 0.05438293 0.046700844 0.030177017 0.066257281 0.15466117 0.064238959 0.064186253 0.067052696 0.064711114 0.05452592 0.033238694 0.020485852 0.021795553 0.041018428 0.05904365 0.013526976
PC 0.658191313 0.201856964 0.042377686 0.210320892 0.065709214 0.021567441 0.233891848 0.018216421 0.12013104 0.01046197 0.082241634 0.06114348 0.31032025 0.069263074 0.102385068 0.130236986 0.13594487 0.042451377 0.066178236 0.05482669 0.03906123 0.005828345 0.009014158 0.00573131
2-Methylcholine 0.013377182 0.012274693 0.013895682 0.015060778 0.014929409 0.015949812 0.032379149 0.014892168 0.02174608 0.445276118 0.01244785 0.018291931 0.021318376 0.14553852 0.068190314 0.009946225 0.015501284 0.010381913 0.013992119 0.016071966 0.011018669 0.013153245 0.019562625 0.012083457
(15R,21S)-18,21,22-Trihydroxy-3-methyl-18-oxido-12-oxo-13,17,19-trioxa-18lambda5-phosphadocosan-15-yl 22-methyltricosanoate 0.004832382 0.005144664 0.001597586 0.003358706 0.003269207 0.001117028 0.002789623 0.000186568 0.001493516 0.000308564 0.001162208 0.000758175 0.00610558 0.002380584 0.003742491 0.003586665 0.004427886 0.000727941 0.000903754 0.000486236 0.000460313 0.000161001 0.000242205 0.000140303
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 0.455159506 0.123718214 0.049672516 0.194382243 0.020518285 0.008171375 0.139610788 0.024754425 0.08330331 0.004934319 0.071579721 0.060969329 0.191344146 0.062477722 0.090871657 0.061706913 0.095307669 0.0078818 0.058646401 0.065376929 0.033503489 0.000169404 0.002098272 0.000145977
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 1.70158337 1.736104668 0.525669043 0.987851746 0.821210077 0.326434187 1.881635063 0.159694566 1.471399671 0.088171639 1.054132093 0.580954803 2.868173644 0.816461182 0.927670344 1.059091904 1.230528252 0.430078503 0.836708704 0.613609501 0.414342812 0.005207761 0.114635457 0.003465129
Hordenine 0.000594704 0.002769937 0.001973404 0.001430522 0.001347515 0.003036187 0.001671793 0.002576654 0.002551852 0.00114346 0.002204811 0.001937695 0.000713906 0.00226876 0.000914863 0.001766616 0.001224352 0.002998419 0.002033497 0.002400948 0.000905849 0.002829312 0.005602063 0.002635557
(2R)-3-(Icosanoyloxy)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate 0.017886195 0.010188074 0.005861813 0.014360962 0.013984744 0.00534709 0.031630705 0.00437141 0.023255792 0.000996882 0.019062778 0.016350874 0.046827564 0.01469288 0.016609164 0.006692139 0.016032674 0.009959896 0.020521064 0.016868794 0.009227758 0.000280227 0.002462156 0.000237791
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion 0.01681499 0.011873634 0.003565593 0.009235687 0.00834926 0.002754722 0.008917068 0.000503986 0.007281505 0.000256457 0.004338449 0.003302829 0.013639055 0.00675334 0.006244543 0.006457636 0.008315644 0.002066784 0.003056314 0.002367873 0.000382091 0.000127114 0.000203833 0.000102264
Triisopropanolamine 0.000993059 0.007809693 0.001817264 0.001259043 0.003139511 0.004053978 0.000873528 0.000850858 0.001853312 0.016677373 0.001034712 0.001424622 0.015384655 0.005382843 0.028921426 0.099651859 0.155571544 0.139199392 0.00126474 0.119069041 0.082556809 0.11412607 0.135263006 0.086086004
(9R)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6lambda5-phosphaheptacosan-9-yl palmitate 0.038023759 0.020981994 0.006737273 0.01619831 0.014442368 0.005913415 0.015131523 0.001805961 0.019561767 0.00120405 0.010839072 0.007310069 0.040477892 0.014603197 0.019573392 0.020026408 0.023360218 0.007266823 0.011591838 0.008313805 0.008380489 0.000115887 0.001165541 8.60824E-05
1-Oleoyl-2-Stearoyl-sn-Glycero-3-Phosphocholine 0.121547281 0.626623215 0.151373953 0.331857406 0.328369314 0.133048942 0.566545005 0.048028045 0.533379627 0.025361382 0.448890299 0.211648686 1.488630671 0.287819266 0.384937188 0.401289682 0.442572438 0.239002836 0.363005569 0.270061595 0.161904814 0.001410487 0.059610658 0.000892701
DL-Dipalmitoylphosphatidylcholine 0.107677707 0.078411886 0.02288015 0.051639768 0.042169637 0.027127848 0.053520831 0.006808066 0.080695859 0.003402583 0.052423451 0.024119569 0.193370757 0.044587202 0.072797865 0.068910286 0.070353804 0.042158935 0.046756857 0.035151313 0.028009495 0.000166451 0.009309418 0.000217377
Piperidine 0.087883884 0.102893615 0.093673018 0.091823912 0.093689585 0.182024402 0.104164712 0.097294656 0.089423652 0.507591597 0.082640548 0.088776533 0.105320944 0.205796194 0.116816481 0.063486651 0.079839143 0.064539239 0.083598389 0.086080746 0.067664928 0.068720775 0.120344799 0.067092075
METIPRANOLOL 0.000902943 0.000788586 0.000544372 0.002251224 0.000937143 0.000998468 0.001408202 0.001851484 0.001499238 0.001320717 0.000761749 0.001081751 0.000403664 0.000781747 0.000268122 0.001211007 0.000475626 0.00044904 0.001000039 0.000434619 0.000561466 0.000699532 0.000849308 0.000185172
PC(o-16:1(9Z)/20:0) 0.001737091 0.007169561 0.001076925 0.002329185 0.002850253 0.001034403 0.004144476 0.000311688 0.004763241 0.00038123 0.003963475 0.001003424 0.021583479 0.002179656 0.005299732 0.003413083 0.004651698 0.002715125 0.00358321 0.002929896 0.001237738 0.000228962 0.000367467 0.000170988
6-Methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5(6H)-thione 0.004702164 0.005088118 0.00540189 0.007619028 0.005910235 0.00678855 0.005085299 0.006338488 0.006004885 0.005987526 0.004944115 0.006761947 0.003687044 0.007737725 0.006921787 0.00534 0.004786212 0.005600895 0.00544404 0.005297013 0.007160499 0.006453639 0.010254122 0.007026793
1-Cyclohexenecarboxylic Acid 0.00135909 0.001881856 0.002016872 0.000950423 0.001796555 0.002571856 0.000235697 0.000338416 0.00180443 0.002065852 0.000440433 0.000677073 0.015719343 0.001954253 0.0015392 0.000938846 0.001043717 0.001487241 0.001145166 0.001675902 0.001152233 0.000539506 0.000854971 0.008669198
1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine 0.008661564 0.005780179 0.000870381 0.00287662 0.002748171 0.000891277 0.005500643 0.000299896 0.007208149 0.000165439 0.0050462 0.001911877 0.029122986 0.00173344 0.005635206 0.004249616 0.004421442 0.004178015 0.004975838 0.003721012 0.001942452 0.000150746 0.001065242 0.00012964
NP-022068 0.00537533 0.004501669 0.011330424 0.004332171 0.008548376 0.013433744 0.003587836 0.009595042 0.014458971 0.01873329 0.008024074 0.015149667 0.004596264 0.014788825 0.01091339 0.009627106 0.008273888 0.011405748 0.010162043 0.004958286 0.02300535 0.02421159 0.032242014 0.025917705
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE 0.008971986 0.001925657 0.000200177 0.005576019 0.000441686 0.000203936 0.002470331 0.000863347 0.000471877 0.005740939 0.000575555 0.000500533 0.001027894 0.001475583 0.000770809 0.00048851 0.000513816 0.000281607 0.000670735 0.000387625 0.000259599 0.000694524 0.000582285 0.000299978
2-Hydroxy-N-(2-hydroxyethyl)propionamide 0.016765874 0.020026935 0.026176777 0.022050807 0.020814949 0.020520448 0.00877236 0.008015468 0.007751853 0.008589285 0.009789003 0.0088541 0.021945307 0.017993627 0.015832576 0.016285687 0.019085825 0.01612045 0.005714831 0.004216626 0.005446485 0.00688448 0.010709889 0.007883336
(-)-Lupinine 0.011740754 0.011215924 0.011094829 0.011870555 0.011652308 0.011339504 0.009145409 0.011279711 0.013073831 0.013129454 0.015149506 0.013846559 0.007830343 0.011260517 0.013058589 0.00888396 0.010911919 0.009063907 0.010528501 0.008804232 0.01228372 0.008634468 0.020305146 0.011978599
1-heptadecanoyl-sn-glycero-3-phosphocholine 0.001839259 0.002722187 0.001139286 0.000644189 0.002391446 0.003301412 0.007484801 0.000217081 0.001961858 0.002028148 0.005084594 0.001238316 0.004024211 0.000716198 0.00130108 0.000596141 0.000716119 0.000824415 0.000639238 0.000479152 0.000364745 0.021272775 0.000360998 0.00016069
ethirimol 0.016855012 0.009114189 0.001043863 0.006654739 0.005558092 0.001287909 0.006910692 0.000390765 0.001313101 0.00032586 0.003921775 0.001459889 0.019812713 0.003876538 0.004562468 0.004429304 0.002868464 0.001676145 0.00205279 0.001983762 0.000218268 7.49672E-05 0.000103983 6.7536E-05
4-Coumarylalcohol 0.013492022 0.015678783 0.019333825 0.014212932 0.013986062 0.016129261 0.013070564 0.010298298 0.011032026 0.015096157 0.011787141 0.017517157 0.03277412 0.009262726 0.016856912 0.014407159 0.00936609 0.01478775 0.008738154 0.013478461 0.009544625 0.014032869 0.013013646 0.0039867
phe-ile 0.007920565 0.009790125 0.013548623 0.00456434 0.009763115 0.01051888 0.002700928 0.002179031 0.00194144 0.000834601 0.004106651 0.002842135 0.002792116 0.004738839 0.0035303 0.006670697 0.007766811 0.006028057 0.003268046 0.000775861 0.002710763 0.000472558 0.00448357 0.000609103
2-Hexenoylcarnitine 0.030951886 0.029042773 0.028816868 0.028808107 0.027353294 0.03227374 0.025743464 0.02683445 0.042182678 0.037076306 0.040559773 0.035506476 0.025887195 0.030367733 0.038562018 0.031043016 0.033584984 0.028130202 0.030192011 0.022652429 0.034902793 0.019113371 0.066362798 0.028218122
N,N-Dimethyl-N-phenylurea 0.000868069 0.00083225 0.000488424 0.001293477 0.001752146 0.001125863 0.001420176 0.000936736 0.00083787 0.001400951 0.001695031 0.000915446 0.001413931 0.00104897 0.001507497 0.001381937 0.00116684 0.000530546 0.000865685 0.000294921 0.001240442 0.000155055 0.001602803 0.000885613
2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 0.086202184 0.013794287 0.010008323 0.067738247 0.001113705 0.002098415 0.011337858 0.003792663 0.005949381 0.007042556 0.00236233 0.002544705 0.009434692 0.004528211 0.003027607 0.016458922 0.002421624 0.00159892 0.002222894 0.000641872 0.002115705 0.002341667 0.002748572 0.000651933
EJ4025000 0.000353847 0.00012781 8.80614E-05 0.000174927 0.000118323 8.13497E-05 0.000328192 7.86093E-05 0.000301126 0.005174224 0.000151249 8.15682E-05 0.000317029 0.001582782 0.000700191 0.000165541 0.000308774 8.29699E-05 0.000584419 0.000258071 0.000338747 0.000104597 0.000293974 8.31031E-05
RiboflavinB2 0.019135599 0.00676574 0.004816293 0.009778658 0.00295323 0.003965974 0.007513264 0.003442757 0.002744976 0.002795134 0.003197645 0.002579462 0.004634006 0.002029822 0.002037686 0.004092691 0.00233272 0.000905711 0.001996047 0.001067807 0.000954061 0.001287199 0.002831725 0.000542754
1-Stearoyl-2-hydroxy-sn-glycero-3-PE 0.014965068 0.011538561 0.003386284 0.007399945 0.006002519 0.001774606 0.007404042 0.000433003 0.003430226 0.000369507 0.005504729 0.001632083 0.023905741 0.004468839 0.003945224 0.004447209 0.005518213 0.002165088 0.002015046 0.001657433 0.000926151 6.52069E-05 0.000208835 4.81529E-05
Guancidine 0.002387757 0.00106164 9.34992E-05 0.000467821 0.001087657 0.000836799 0.000474136 0.002431995 0.002625014 0.000390679 0.000444174 0.002701116 0.002244828 9.59654E-05 0.001087982 0.003133103 9.71168E-05 0.003180374 0.002254499 0.003286734 0.000571368 0.004483058 0.006247465 0.003926822
1-Nitrosopiperidine 0.011562238 0.022792718 0.011005922 0.013343731 0.014499832 0.012406931 0.019057104 0.020806219 0.012646091 0.023477094 0.019364664 0.013445836 0.014300131 0.01540262 0.010591141 0.011991235 0.011455228 0.009174949 0.01443595 0.006813289 0.008415935 0.00834112 0.024546157 0.009183839
3-Dehydroxycarnitine 0.133746379 0.129584103 0.17992266 0.134810255 0.10391993 0.104108251 0.047453736 0.026068067 0.041483806 0.045420098 0.043285633 0.035828329 0.101228496 0.080298275 0.093008334 0.084721227 0.106745725 0.068082867 0.024133472 0.016638182 0.031970137 0.013142303 0.031417238 0.031338993
Diethanolamine 0.07625554 0.069040023 0.070106688 0.068215714 0.074711092 0.080979965 0.07186939 0.071503304 0.070608375 0.085396298 0.070923393 0.074833515 0.085292532 0.069501909 0.073849675 0.064057436 0.068583755 0.063202052 0.065275316 0.063516476 0.059952138 0.061545908 0.114288977 0.080521243
Palmitoyl sphingomyelin 0.0924443 0.056741276 0.010105235 0.036443194 0.023974292 0.007120927 0.033450509 0.0011023 0.028919107 0.00084361 0.022620931 0.007084708 0.143335026 0.017174747 0.031765589 0.034619845 0.038646601 0.009194666 0.017060379 0.011090472 0.004794841 0.000248669 0.001216499 0.000176208
Valeroidine 0.001720781 0.001587003 0.000466874 0.002811692 0.002136421 0.002279914 0.001320303 0.001379046 0.002190026 0.002043041 0.002810593 0.002010993 0.00101651 0.002491091 0.00306378 0.002448731 0.002643701 0.002719077 0.00245278 0.001534045 0.002270787 0.00217762 0.003336404 0.003334072
O-heptanoylcarnitine 0.001697271 0.00155687 0.000458326 0.002818818 0.002052348 0.002264532 0.001296414 0.001354632 0.002156259 0.001987023 0.002734859 0.001970634 0.000995649 0.002404673 0.002967353 0.000590539 0.002624301 0.002696548 0.002414919 0.001474121 0.002251843 0.002158793 0.003211777 0.003305524
1-Oleoylglycerophosphocholine 0.238015068 0.249543339 0.036507567 0.204575548 0.0841978 0.024654106 0.273375689 0.007007712 0.08983769 0.011007805 0.078202002 0.0248824 0.237362386 0.068317921 0.047711403 0.077203765 0.100798995 0.027697576 0.040310669 0.091966842 0.013603784 0.000374896 0.007942844 0.000199525
Sulfanilic acid 0.063229449 0.100835305 0.094641944 0.08079067 0.068498701 0.09880901 0.127972865 0.160851926 0.108129143 0.082393724 0.107584207 0.117332017 0.016469189 0.057884489 0.034089834 0.036970782 0.05928084 0.029897286 0.070816564 0.073109823 0.05569135 0.062515938 0.160957556 0.020874382
3-[(3-Hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate 0.004782539 0.002661552 0.001020229 0.004527718 0.001036219 0.000700448 0.002254807 0.001647514 0.002359294 0.001641215 0.000564184 0.00076416 0.002414114 0.001427968 0.001332927 0.002247119 0.001677897 0.000966744 0.00090824 0.000555866 0.00069887 0.001320969 0.001911442 0.000153969
1-icosanoyl-sn-glycero-3-phosphocholine 0.004067612 0.003598055 0.000831674 0.004127656 0.003559169 0.00056344 0.008629551 0.000220863 0.002030874 0.000177008 0.003380726 0.001426085 0.010905282 0.001214535 0.002755176 0.001704573 0.005312472 0.000778265 0.001261426 0.001277793 0.000634252 0.000199836 0.000228122 0.000133743
Guanylurea 0.002918927 0.001517798 0.003853476 0.002570723 0.000784523 0.001734315 0.004504912 0.001574822 0.012692576 0.000633232 0.00069108 0.000408647 0.003516324 0.002989803 0.001347932 0.00141312 0.008159231 0.002336121 0.011613133 0.013766179 0.005611575 0.001669511 0.006520807 0.002585942
Platelet-activating factor 0.234048982 0.232360467 0.04962753 0.17638768 0.053638531 0.021087184 0.24715896 0.011352641 0.086875175 0.005781301 0.044857731 0.035899577 0.377120833 0.041471595 0.062567526 0.10762522 0.073840431 0.020934866 0.055101327 0.023987557 0.015736508 0.000161415 0.005370703 9.1256E-05
1-Palmitoylglycerophosphocholine 0.77339389 0.427097895 0.093366149 0.311671074 0.126722653 0.024318665 0.386236708 0.012845189 0.126439502 0.021666906 0.117334404 0.046921207 0.750076964 0.18637431 0.105401962 0.171082217 0.194860482 0.045120919 0.081851592 0.085479821 0.022138987 0.001105144 0.0118411 0.000307172
Ro 20-1724 0.012936133 0.00821641 0.012261899 0.00741886 0.007471452 0.009703684 0.003002602 0.001395977 0.002217767 0.00244824 0.002521208 0.001323492 0.002511444 0.002336217 0.002974463 0.004449808 0.006098465 0.003854833 0.001961598 0.000306496 0.001484563 0.000328519 0.003315172 0.000643033
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine 0.039984466 0.046125227 0.009897152 0.023128637 0.019572464 0.003032237 0.04038991 0.00248465 0.03433408 0.001764811 0.022113461 0.013027224 0.120075785 0.015236297 0.019605013 0.019688744 0.023042308 0.012273474 0.020032001 0.017357545 0.006936968 0.000607877 0.001016692 0.000355197
2-Methylserine 0.012521032 0.017871219 0.030937736 0.016935175 0.0208556 0.02220431 0.005910983 0.004791582 0.005722378 0.005627838 0.00662839 0.005185696 0.02098385 0.020449616 0.01706224 0.019538863 0.022474462 0.015660176 0.003779769 0.002602046 0.003374138 0.003128237 0.007220273 0.003867168
Hypoxanthine 22.71675699 20.54033593 19.24665155 28.78502216 19.2752798 19.07584798 21.27612604 21.41136924 16.2851596 20.77452167 17.69607789 17.53587566 22.03240321 19.50785625 16.41886168 21.3859552 17.64599 13.24866599 15.32894385 11.58683532 11.83396816 16.5950737 28.86390589 9.301467831
Tyramineglucuronide 0.00585758 0.003996634 0.001976202 0.006412147 0.002984098 0.002211376 0.002823177 0.004282944 0.004251841 0.004553711 0.003233562 0.003670688 0.003325621 0.002555868 0.001874633 0.002524698 0.002378608 0.00068545 0.001415175 0.003086902 0.002207656 0.002783912 0.005033227 0.000527611
N-(6-Aminohexanoyl)-6-aminohexanoate 0.020224971 0.024857189 0.040659361 0.013558135 0.023579251 0.03345867 0.007829645 0.005436557 0.007037025 0.009120722 0.011319688 0.007255492 0.009421095 0.010436448 0.011607104 0.008755171 0.017369637 0.014739571 0.007980289 0.001798925 0.006851306 0.001456939 0.00954228 0.005037643
2,2'-Iminodipropan-1-ol 0.005406558 0.003036508 0.005675126 0.003947464 0.005736991 0.003859254 0.004340965 0.003151851 0.003614994 0.012184816 0.003279262 0.003655517 0.004541956 0.005872267 0.032418273 0.031465743 0.039832073 0.021828185 0.002963121 0.026179746 0.017945912 0.026735678 0.031394837 0.022550138
2-Methylnicotinamide 0.003431779 0.006507715 0.010908484 0.000434941 0.013618132 0.011067835 0.005334287 0.000362883 0.010430476 0.011726924 0.011186156 0.005882378 0.000390688 0.007704549 0.00623467 0.002028294 0.009989356 0.004452215 0.012923791 0.009829775 0.010691682 0.000360422 0.000454209 0.000212325
Methyl bisnorbiotinyl ketone 0.003431775 0.006507688 0.010908417 0.000432453 0.013618143 0.011067947 0.005334331 0.000376589 0.010430515 0.011727087 0.01118618 0.005882366 0.0004108 0.007704513 0.006234697 0.00202831 0.00998963 0.004452248 0.012923994 0.009829755 0.010691917 0.000391572 0.0004927 0.000218241
XJ5104000 0.00350838 0.000191939 0.011481705 0.000400682 0.016247121 0.013081981 0.006146134 0.000346721 0.011585564 0.013674545 0.01282423 0.006126928 0.00036639 0.009167849 0.007232944 0.002622408 0.011368717 0.005272377 0.014266484 0.010799982 0.01189431 0.000372809 0.000461992 0.000204613
N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide 0.364080324 0.375608815 0.484754922 0.514925491 0.437438824 0.39212532 0.447721266 0.418375585 0.391161407 0.561684527 0.451858215 0.458323536 0.385622433 0.416954872 0.342336991 0.32166842 0.326473872 0.273862737 0.435441481 0.393428747 0.355630864 0.367818907 0.661139266 0.239582514
glycyclamide 0.003070225 0.001699716 0.003959605 0.001850339 0.001422916 0.00172222 0.000616897 0.000302597 0.00028155 0.000292302 0.000531777 0.000271431 0.000841116 0.00059169 0.00106067 0.02167073 0.002177961 0.000503334 0.000265564 0.000241079 0.000345065 0.000322383 0.000410262 0.000185702
Inosine 2.503253318 1.563470548 1.235271374 2.24928224 0.961761042 0.87747346 1.720888304 1.522399926 1.467530385 1.647760981 1.20527401 1.300626192 1.553727022 0.955710002 0.68054648 0.783831888 0.828637889 0.49518259 1.07283815 0.975068141 0.695412032 1.037009973 1.919903395 0.457592585
N-Hydroxy-2-acetamidofluorene 0.011897366 0.00614875 0.00397766 0.00816853 0.00182825 0.002052837 0.004202572 0.002131179 0.002120026 0.002573971 0.001796777 0.001240139 0.004792539 0.002788654 0.001919953 0.002706818 0.001921966 0.001110269 0.001141118 0.000752819 0.000621796 0.001423024 0.002217458 0.000204549
Xanthine 0.119076045 0.082307361 0.122075488 0.104415676 0.058176455 0.08771746 0.077717848 0.110210851 0.051695766 0.099286061 0.065356853 0.061765417 0.05245986 0.061727289 0.054479858 0.063576643 0.058281622 0.041793088 0.045037097 0.031716361 0.031901202 0.076411104 0.129089109 0.039394052
Fenipentol 0.000380702 0.001098715 0.000877119 0.000765345 0.00116425 0.003786855 0.000645655 0.000646604 0.003749549 0.001318522 0.001163977 0.00037792 0.000427075 0.000437212 0.004737796 0.000994275 0.000812452 0.000728006 0.000835449 0.000957746 0.001436394 0.000460106 0.006731334 0.000413277
Nitrosoguvacoline 0.003111001 0.00102782 0.001527052 0.002489838 0.003097147 0.002173617 0.002451581 0.000817844 0.000971647 0.013418403 0.001898832 0.001148449 0.001757949 0.003191929 0.000617107 0.00043018 0.000348513 0.001030268 0.000635272 0.000398101 0.00046269 0.000795663 0.001322397 0.000800558
3-Ureidoisobutyrate 0.002740837 0.002079693 0.003823971 0.003496529 0.00239923 0.002433307 0.001523391 0.000807415 0.000631933 0.001367697 0.001717898 0.00081521 0.002396765 0.002812189 0.002009787 0.001574305 0.00149901 0.000815612 0.000530364 0.000602605 0.000845243 0.000244586 0.000696297 0.000562564
O-(Hydroxy{2-hydroxy-3-[(9E)-9-octadecenoyloxy]propoxy}phosphoryl)serine 0.006957222 0.016018567 0.002350015 0.005490149 0.004423745 0.001257532 0.006536225 0.000193962 0.004741832 0.001035325 0.004033124 0.0011449 0.008428766 0.002772816 0.002036603 0.001902664 0.002525879 0.000681417 0.001327836 0.00139494 0.000593155 8.01985E-05 0.000122894 4.12735E-05
trimethadione 0.012743027 0.013121516 0.015646381 0.015232565 0.010695784 0.010681616 0.00658265 0.004333708 0.004305436 0.005479183 0.00505389 0.003622159 0.00909207 0.009853222 0.006478997 0.006339601 0.007425955 0.004040668 0.002800918 0.002294856 0.002351356 0.001637843 0.00484155 0.001453128
D-Ala-D-Ala 0.012743027 0.013121516 0.015646381 0.015232565 0.010695784 0.010681616 0.00658265 0.004333708 0.004305436 0.005479183 0.00505389 0.003622159 0.00909207 0.009853222 0.006478997 0.006339601 0.007425955 0.004040668 0.002800918 0.002294856 0.002351356 0.001637843 0.00484155 0.001453128
3-Hydroxy-2-methyl-4-pyrone 0.041827665 0.039015442 0.053878491 0.060233778 0.052135133 0.05733815 0.0439096 0.066186485 0.0431857 0.064830045 0.038252035 0.05109206 0.04726766 0.054188223 0.036991723 0.042971467 0.039470108 0.042652443 0.041868151 0.032791829 0.038403687 0.059438964 0.101379576 0.057942773
Cytosine 0.187558563 0.121414237 0.099929465 0.192342231 0.121658971 0.102976422 0.115935383 0.111619735 0.092854016 0.099773122 0.088938841 0.105986786 0.125478406 0.100394069 0.081653985 0.114450519 0.102450565 0.057079203 0.088456765 0.060536993 0.052948803 0.079649468 0.166470992 0.026280853
Hydroxyhexanoycarnitine 0.041523967 0.034396951 0.032319017 0.038758047 0.02975992 0.034715308 0.029445395 0.030165382 0.045289606 0.039882843 0.042515724 0.03760859 0.031568992 0.033627258 0.041603049 0.035126741 0.037097906 0.030534801 0.032032137 0.024083522 0.036001704 0.021175513 0.069467216 0.028859699
Xanthosine 0.018392509 0.015159762 0.01659094 0.011730932 0.005513532 0.007918437 0.010393115 0.005796077 0.004991548 0.007395058 0.007294096 0.003593671 0.007279817 0.008632772 0.006500994 0.008900892 0.007050673 0.003551745 0.003961174 0.003054902 0.00146712 0.004139182 0.007281865 0.001904138
L-Tyrosinemethylester 0.014591513 0.024491218 0.031675441 0.029619581 0.02127671 0.018303393 0.014295119 0.008549975 0.008178598 0.010285495 0.012813711 0.011805085 0.018997878 0.0215276 0.021601222 0.025565128 0.027654465 0.017760453 0.004906255 0.003408827 0.003292203 0.004214207 0.012257324 0.003374699
IE1225000 0.003531173 0.01928756 0.00302932 0.013627911 0.008113157 0.005317081 0.005091253 0.010646542 0.012291132 0.010769418 0.004272793 0.005851912 0.018632691 0.005963923 0.001550447 0.006137265 0.001272734 0.003743759 0.008051267 0.003087841 0.002839954 0.005492405 0.010894849 0.003812501
N-Nitrosodiethylamine 0.003557372 0.003031567 0.003183723 0.007344746 0.010844596 0.006723559 0.005679176 0.001908107 0.005205001 0.004775411 0.010466223 0.006661267 0.013064548 0.00756522 0.013893056 0.00939637 0.007633051 0.007466012 0.003925551 0.001475971 0.010767964 0.001467755 0.010230672 0.010415753
Subaphyllin 0.014955149 0.010079104 0.013120187 0.005273361 0.007294068 0.008119045 0.001593876 0.001327049 0.00136165 0.000881329 0.002176508 0.001039922 0.003366012 0.000999978 0.001370079 0.00301807 0.006661349 0.002303476 0.001289354 0.000660512 0.000735045 0.000906062 0.00133755 0.000295702
Carbimazole 0.001073484 0.001171029 0.000756376 0.002038127 0.000761512 0.000843698 0.001515377 0.007878479 0.001092395 0.001198697 0.001039448 0.001103479 0.006957837 0.000739449 0.00052391 0.000926416 0.000756984 0.000454544 0.001050935 0.000852655 0.000869026 0.020057692 0.016348919 0.008854064
6,7,8-trimethoxy-3-phenyl-2-thioxo-1,2,3,4-tetrahydroquinazolin-4-one 0.001153763 0.001036228 0.000603639 0.000963065 0.003439428 0.001888555 0.014207689 0.007547857 0.000999086 0.523220272 0.000874789 0.000869803 0.006746805 0.183226981 0.049843402 0.00077215 0.001695302 0.001452567 0.000858723 0.000989393 0.000644022 0.001235998 0.001385695 0.001800805
3-Mercapto-3-methylbutan-1-ol 0.772118474 0.493980864 0.406922552 0.618205464 0.464486024 0.373803923 0.49862199 0.468126771 0.444726182 0.412411888 0.425550816 0.370384332 0.493878444 0.416402193 0.352713888 0.427755296 0.429205569 0.381831063 0.436603152 0.427086572 0.419772235 0.405214473 0.655588723 0.444027075
6-Methylindole 0.007097787 0.004604809 0.00254163 0.007101707 0.002512686 0.002736316 0.003639964 0.003094532 0.002436421 0.002521075 0.001821475 0.002167045 0.003093777 0.003075807 0.00205466 0.0040804 0.002935954 0.001300534 0.001214328 0.000719688 0.000523602 0.001774239 0.00212863 0.000832672
DL-Tryptophan 0.77586828 0.52818835 0.313963523 0.849626522 0.288259191 0.324562055 0.468966999 0.357706363 0.257048943 0.297659173 0.223619471 0.269157997 0.348606521 0.382223421 0.250881489 0.490438856 0.346567618 0.145837539 0.201762607 0.107846059 0.063819567 0.224535962 0.335360571 0.084874089
2,3-Dimethylquinoxaline 0.025487171 0.018264805 0.012393162 0.03042351 0.011272596 0.012646823 0.015494666 0.01287123 0.012223188 0.010719563 0.009260271 0.010443369 0.015565833 0.016430577 0.012207948 0.019370584 0.014653661 0.006838631 0.008221992 0.00383529 0.002425618 0.009253178 0.012897304 0.003859558
Leucyltyrosine 0.005755149 0.011231991 0.015868614 0.007431251 0.00800339 0.011711881 0.003505034 0.001824913 0.00235538 0.00350373 0.004713548 0.002227428 0.006313632 0.008500489 0.008049044 0.006109481 0.01067197 0.00595918 0.000999794 0.00130155 0.000256185 0.001290239 0.002680007 0.000521161
4-Indolecarbaldehyde 0.012196629 0.006977849 0.004605333 0.013193106 0.003660482 0.004729286 0.00695372 0.005848411 0.003481903 0.004119423 0.003767265 0.003975292 0.005345303 0.005834253 0.004315465 0.00735459 0.005522295 0.001855872 0.00257865 0.001380357 0.000630217 0.003317873 0.00453929 0.001100244
Guanine 0.149007126 0.123247758 0.068859111 0.12855255 0.092286595 0.064502962 0.167834062 0.163517788 0.154177666 0.173726273 0.159595332 0.14097502 0.069604975 0.033324301 0.028750039 0.021711267 0.039529691 0.028125921 0.093252887 0.126247184 0.059593347 0.1041727 0.208441162 0.02838314
2-NP-AHD 0.01320032 0.012720148 0.01510632 0.015994494 0.016090632 0.014441549 0.010137922 0.010702724 0.012210389 0.008419833 0.009680782 0.011354701 0.016418168 0.013958773 0.013901168 0.011597431 0.011112841 0.009279046 0.007999768 0.004393973 0.003361725 0.005444881 0.014787477 0.006850853
[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ΔMass: -57.7705 Da] 0.05318364 0.051470274 0.048384191 0.050338689 0.052089134 0.04605874 0.055397234 0.046375857 0.059389248 0.066051476 0.070347329 0.051608421 0.048243167 0.046243559 0.065980483 0.052444793 0.056708454 0.05852327 0.047036784 0.046070316 0.051619361 0.040244874 0.196881075 0.05310077
Gramine 0.002286903 0.002207997 0.001857027 0.002514133 0.001993725 0.002260621 0.002716552 0.002474435 0.002138325 0.003747162 0.002283615 0.001960867 0.00198566 0.00250729 0.002229043 0.002286674 0.002135621 0.002042164 0.002116317 0.00227913 0.002074388 0.002284428 0.003241109 0.002417523
(4Z,6E)-1,7-Diphenyl-4,6-heptadien-3-one 0.004340898 0.000687857 0.002804754 0.000413788 0.000754167 0.000784435 0.000904772 0.000793073 0.000695495 0.000795341 0.000811919 0.00068886 0.000623288 0.000736309 0.00072796 0.000713317 0.00077008 0.000580725 0.000580062 0.000804579 0.000849453 0.000580493 0.000959282 0.000807046
[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ΔMass: -57.7706 Da] 0.071682626 0.123253074 0.06483835 0.071076119 0.116002448 0.074944203 0.064750227 0.062500235 0.075883586 0.161246048 0.072988651 0.083625129 0.067795324 0.066206472 0.082129192 0.109376761 0.075006096 0.075744646 0.071190672 0.062519336 0.061089389 0.075424626 0.099294858 0.080374833
N-Adenylylanthranilate 0.006576569 0.004938779 0.007976444 0.006664067 0.005119634 0.007913409 0.006071834 0.003129041 0.009080457 0.01253247 0.007944236 0.010578436 0.007775549 0.006996191 0.009290554 0.006938892 0.006911439 0.008218885 0.008579145 0.00837514 0.00789673 0.008844526 0.012264536 0.011603902
3-Methylhistamine 3.227402002 3.222351016 3.65728758 3.302103792 3.234330724 3.08028603 2.395597318 2.783106598 3.611399728 5.871287175 3.332571094 3.877779743 2.710491296 2.311104005 3.4839627 2.698266111 2.491275096 3.017690688 3.066916702 6.20229269 2.21991688 2.432647012 3.798088717 3.758791781
trans-3-Indoleacrylic acid 0.828805879 0.594731387 0.477522563 0.868476666 0.429010621 0.4180032 0.423091467 0.293984866 0.303938946 0.275545284 0.265320897 0.253995787 0.603597409 0.481136016 0.389172215 0.599850893 0.473112465 0.258746578 0.223545105 0.113710895 0.092674655 0.252344739 0.377051287 0.104919544
(R)-3-Amino-2-methylpropanoate 0.125071494 0.09458668 0.05968127 0.077600348 0.03418684 0.084585569 0.400097302 0.079015502 0.048361496 0.325295871 0.111563885 0.042647995 0.049199002 0.143884465 0.036955984 0.034833887 0.029961094 0.021037584 0.027473343 0.027497833 0.018137935 0.022404468 0.049316531 0.013230983
100-2 0.004767432 0.006250539 0.007742492 0.005489398 0.004588804 0.006995153 0.004428827 0.006665355 0.008652074 0.00833934 0.007726154 0.009099467 0.005945345 0.005465369 0.008664567 0.005265588 0.005991878 0.007650882 0.00650776 0.011848198 0.005564832 0.007749232 0.01011545 0.010237509
2-Methyl-4-ethyl-5-propylthiazole 0.012342508 0.013249201 0.014117121 0.011547752 0.012368209 0.011829326 0.008310792 0.009761612 0.013318866 0.022028505 0.008307091 0.016045216 0.011638587 0.009399851 0.013120092 0.010132857 0.008966426 0.011165764 0.011634819 0.021599536 0.008520991 0.010034253 0.013521085 0.014523838
Telcagepant 0.001095313 0.001153373 0.001750621 0.00091902 0.001603007 0.00044818 0.001091824 0.001116349 0.001605188 0.003252162 0.00166959 0.000897322 0.001454392 0.001132906 0.000840143 0.001476516 0.000750934 0.001585074 0.000988515 0.002021053 0.000805516 0.000755845 0.00102283 0.002439258
[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ΔMass: -57.7704 Da] 0.01243237 0.010469058 0.013619514 0.012802592 0.013671938 0.010598718 0.012949919 0.009296469 0.012830903 0.011635553 0.011642667 0.013593335 0.009697464 0.010594132 0.010497348 0.011151345 0.013327577 0.012068588 0.011682503 0.009497225 0.011925719 0.012575377 0.017415746 0.013374938
EGTA 0.004894228 0.013335211 0.014063774 0.012328049 0.014060578 0.013879708 0.010842726 0.014184553 0.015185624 0.018504891 0.014560197 0.016573765 0.014932366 0.010409874 0.01513625 0.011138162 0.010789914 0.014208496 0.014267497 0.020460982 0.01206354 0.012261547 0.020648742 0.019577382
methyl isoquinoline-3-carboxylate 0.018644438 0.005002086 0.01128367 0.018498803 0.009855124 0.010300875 0.010578274 0.007055661 0.006647765 0.003632987 0.005805595 0.003893974 0.016806579 0.014188248 0.008526179 0.014390352 0.012758578 0.001948969 0.003986468 0.001471277 0.002315513 0.006915434 0.010159625 0.001480484
Butyryl-L-carnitine 0.14503682 0.093491555 0.052365693 0.115520007 0.024474482 0.029282618 0.056319068 0.076455178 0.101934313 0.086115732 0.041487493 0.04996573 0.084074365 0.044258298 0.040132563 0.063943483 0.045524065 0.027027683 0.03980793 0.049215833 0.0324383 0.076582265 0.070752024 0.007623813
Cytarabine 0.106119477 0.067076655 0.052907397 0.113804255 0.070423639 0.057896569 0.060300482 0.063811732 0.052761143 0.054209019 0.046915695 0.059079977 0.063731283 0.044110085 0.03532665 0.050513859 0.048030775 0.026855383 0.050591354 0.037103913 0.028867648 0.035951931 0.097034485 0.011510716
Val-Leu 0.019621012 0.015364108 0.023576077 0.009233563 0.009623092 0.013029341 0.003555422 0.002023713 0.002900867 0.003945314 0.004230452 0.002856558 0.005706276 0.004220702 0.006214468 0.012080243 0.010922209 0.006068942 0.003363607 0.00071602 0.002789603 0.000665962 0.003474113 0.002290182
Troxipide 0.005074449 0.005540255 0.004300892 0.003981562 0.003563643 0.004202069 0.001601785 0.00082805 0.001292596 0.000327875 0.002557012 0.001171892 0.001233503 0.002362554 0.002413933 0.00188674 0.00436054 0.003856258 0.00097984 0.000328976 0.000163534 0.000217094 0.000903308 0.000237061
Polaris 0.000313558 0.000462197 0.000614245 0.000307057 0.000494546 0.000826968 0.000391559 0.000812114 0.000986582 0.000865923 0.000586401 0.000573435 0.000804464 0.000544449 0.000744106 0.000415408 0.000486541 0.000821376 0.000422796 0.000444672 0.000625944 0.001011304 0.001437575 0.000833261
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol 0.002123959 0.001981758 0.002113994 0.002269909 0.002169135 0.002341802 0.003427687 0.002437482 0.001662024 0.002939834 0.001915789 0.002379086 0.002285641 0.001938772 0.002043486 0.001725295 0.001639388 0.002079588 0.00187503 0.001598599 0.001738165 0.002616974 0.003192111 0.002786893
?-(Methylenecyclopropyl)glycine 0.004281167 0.003102546 0.003961479 0.003939476 0.002778414 0.005817829 0.001688711 0.00351652 0.002766109 0.025299199 0.004110501 0.004956764 0.007231026 0.006306072 0.003617567 0.004905762 0.004535451 0.004105256 0.004152933 0.003187981 0.003861378 0.004536518 0.003823651 0.000418918
Allopurinol 11.02423775 7.082144097 4.906852364 10.74384541 3.953594118 4.45014681 6.85574104 6.364752169 6.761025652 6.338892583 5.534977765 5.969566916 7.130695371 4.66538813 3.293153521 3.41579451 3.737807161 2.274942003 4.307813797 4.45979917 3.057197194 4.22328257 8.487193086 2.024919278
Choline 21.80711167 23.65664396 14.16030432 25.0911333 14.19487816 15.79567023 31.48566199 29.76214666 23.82331608 25.79432138 21.50750818 22.61470681 15.15213781 13.98141612 9.820473157 17.53838661 14.76542076 7.548465049 22.60930044 16.81820187 16.62469147 22.03358427 36.78951644 6.490508545
4-Guanidinobutanamide 0.001944801 0.00289604 0.00068244 0.00061942 0.001026928 0.000975831 0.000706633 0.002215836 0.003589626 0.003442527 0.002020386 0.003394556 0.002560535 0.003195076 0.001232174 0.002495159 0.0007271 0.003117224 0.002394935 0.002731558 0.00080838 0.003575688 0.005447115 0.004801624
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 0.008581153 0.009857494 0.009236696 0.009612497 0.007338547 0.00889954 0.006251715 0.002838383 0.003088809 0.004190715 0.007331516 0.003948025 0.006445563 0.008619042 0.007629407 0.007650882 0.009073708 0.005929922 0.003083224 0.000925753 0.000903458 0.001607613 0.003988735 0.001813821
N2-(D-1-Carboxyethyl)-L-lysine 0.001983782 0.001838782 0.001547688 0.00172008 0.001290361 0.001321281 0.000780202 0.000318747 0.000544633 0.000597128 0.000749153 0.000498299 0.000797571 0.001111949 0.000569932 0.000604646 0.001365231 0.000946939 0.000286279 0.000173283 0.000194717 0.000205572 0.000463083 0.000147445
Guanosine 0.181627382 0.144431394 0.077278223 0.17168477 0.076513551 0.057798607 0.171744603 0.158747705 0.161986361 0.141483298 0.134822036 0.148322588 0.084253199 0.032870091 0.026529933 0.030364699 0.046614014 0.030226025 0.118357383 0.131566669 0.054203527 0.082648932 0.213334547 0.026523595
Propofol 0.000849256 0.000908304 0.000892478 0.00082067 0.000473955 0.000831873 0.001034105 0.000856892 0.000978668 0.000195268 0.000780344 0.000768723 0.000897095 0.000816756 0.000757395 0.000197944 0.000600072 0.000743983 0.000383799 0.000633581 0.00065874 0.000832576 0.000500108 0.00094282
(2S)-2-Amino-8-hydroxyoctanoic acid 0.005040931 0.005745745 0.00428318 0.006155465 0.003776123 0.004150071 0.004567086 0.003843707 0.004749925 0.004150882 0.005634737 0.004494569 0.009517053 0.007204422 0.005734303 0.008237496 0.007209865 0.005535227 0.005699203 0.004935471 0.006245952 0.005907477 0.009427336 0.004130309
Methohexital 0.001884789 0.001326777 0.000768342 0.002260316 0.00089425 0.00072616 0.000874547 0.00045192 0.000498796 0.000891793 0.000800293 0.00050709 0.000990442 0.000644643 0.000636291 0.000566303 0.000591989 0.000468446 0.000393368 0.000134356 0.000349852 0.000235976 0.000685649 0.000233414
Butenylcarnitine 0.00425031 0.001943201 0.001183482 0.00542142 0.001797716 0.001233839 0.000171024 0.001171824 0.001161249 0.001022772 0.000711465 0.00087704 0.002423384 0.001948955 0.001133768 0.00155301 0.001630595 0.000876277 0.000877669 0.000508851 0.000515701 0.000914401 0.001169691 0.000373991
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 0.003747554 0.002675832 0.002044223 0.004742615 0.002424577 0.002367737 0.002129868 0.002001265 0.001686086 0.001692694 0.001638752 0.001719753 0.002217791 0.002041451 0.001474283 0.002374799 0.00131484 0.000972335 0.001326337 0.000906816 0.000797709 0.000897331 0.002783536 0.000305539
6-Methylnicotinamide 0.051434593 0.029267149 0.023719179 0.038343001 0.012568374 0.017409523 0.017340105 0.011094137 0.009655018 0.010382762 0.011451683 0.007487726 0.031367604 0.015435843 0.016340336 0.022121423 0.017178464 0.010801212 0.011810541 0.00533244 0.003632956 0.007884291 0.013890517 0.002726556
Guanidinosuccinic acid 0.018778005 0.015520196 0.017931708 0.020956697 0.015871059 0.016858006 0.011107691 0.009734109 0.011000076 0.010746331 0.010567195 0.010596962 0.021062005 0.016829501 0.016523312 0.017816799 0.013872078 0.010818424 0.006693056 0.004042863 0.003075687 0.008251598 0.01471081 0.003711107
glu-ser 0.06154032 0.0095858 0.003507228 0.010407132 0.002494583 0.003350012 0.005772232 0.003797447 0.002300106 0.004331935 0.002572027 0.001659364 0.008014446 0.005018728 0.002835618 0.009540163 0.003822507 0.002858099 0.003076327 0.001922132 0.001621269 0.00253258 0.003680188 0.000794409
paracetamol sulfate 0.00253519 0.002043356 0.002006158 0.002628405 0.00192847 0.001914741 0.001549458 0.001128886 0.001208973 0.001133833 0.000963325 0.001183283 0.002124217 0.00202389 0.00205612 0.002365711 0.002088701 0.001292456 0.000875163 0.000488927 0.000438622 0.000923885 0.001691914 0.000403577
frescolat ML 0.022952812 0.020035885 0.018294053 0.057514747 0.064082434 0.016793741 0.016688391 0.015488049 0.025794952 0.02788042 0.041985074 0.030251462 0.048000761 0.036311585 0.072780901 0.061948387 0.043782543 0.050009015 0.021047153 0.006932013 0.0485374 0.013236437 0.029280879 0.043250454
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 0.023728556 0.020032452 0.018017054 0.057353432 0.063312238 0.046244797 0.017243017 0.015654664 0.025564233 0.026873359 0.043337235 0.025513585 0.047860711 0.036748495 0.079130237 0.060495702 0.043017513 0.049512244 0.021206449 0.007150835 0.048711201 0.01281917 0.029373824 0.043570066
4a-Carbinolaminetetrahydrobiopterin 0.05853925 0.031859928 0.01675837 0.070675881 0.010813399 0.028124546 0.021691959 0.009512116 0.006608218 0.006108509 0.003569622 0.004573578 0.013253079 0.012037766 0.008925057 0.036462243 0.012635725 0.003784071 0.002648506 0.002028644 0.001993938 0.003087761 0.002113974 0.001790696
5-Methylcytosine 0.130648266 0.135548768 0.09636 0.148083093 0.070154396 0.073849852 0.383118287 0.279495441 0.195195058 0.195883661 0.200887608 0.192785218 0.116784163 0.098472377 0.068207372 0.107769459 0.079600556 0.063340842 0.184083535 0.110618715 0.108366675 0.107046873 0.191898961 0.060936467
Benserazide 0.110755989 0.116685282 0.080044813 0.130609884 0.062489296 0.067358566 0.39206628 0.298273404 0.19906518 0.213217527 0.202068152 0.203092253 0.109490285 0.10558766 0.056611022 0.087786649 0.08033178 0.042167432 0.185595932 0.125740517 0.095136803 0.100399437 0.200612042 0.050690711
(3R)-beta-Leucine 52.89830734 34.43179479 25.78760238 64.53417148 24.79380257 27.20057023 22.19327898 15.22640742 18.73564409 15.65013058 14.74677963 12.52695301 40.56183143 32.83645186 23.73197807 41.95779182 28.90684367 19.9890225 13.19086935 8.479596674 5.88594709 12.15866985 13.584642 4.691208933
Levetiracetam 0.048776631 0.052700974 0.058343423 0.03696427 0.040702701 0.034553456 0.02826785 0.006709988 0.010982034 0.006235605 0.006981431 0.005300459 0.033687561 0.038089341 0.015237395 0.012659535 0.041383552 0.034402783 0.008881227 0.006579555 0.00545389 0.003866979 0.004539786 0.003188742
Triethanolamine 2.563705865 0.959890621 1.611496755 2.604357535 1.881018465 2.105388262 2.225155755 2.742606037 1.119944118 5.020776402 1.908740879 2.587290406 1.326447256 2.669595528 1.475355431 3.229616013 1.999114375 4.312702087 3.023043918 1.319467838 1.577737923 1.204761759 1.835283463 1.362684867
Digallate 0.25104877 0.152619329 0.155263084 0.163947254 0.040442981 0.085557402 0.115048534 0.05573692 0.039620603 0.050572093 0.071141851 0.029833161 0.045779552 0.054963916 0.024849515 0.061596699 0.042320715 0.014349953 0.018407385 0.030735993 0.037042119 0.024028244 0.02175573 0.021978897
Guanidineaceticacid;Guanidoaceticacid 0.026257977 0.02661474 0.023725773 0.030017136 0.023456763 0.023503546 0.037693217 0.020959191 0.021346932 0.014031417 0.020506238 0.019106449 0.021974438 0.026581117 0.019245211 0.02367248 1.030884333 0.031119704 0.022779621 0.033626587 0.048159619 0.023286826 0.022432333 0.019546952
2-({2-[(1,3-Dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}sulfanyl)acetic acid 6.22050251 4.460783992 3.261884284 5.938127241 2.212026091 2.574043714 2.963969409 1.545271789 1.390240563 1.280227197 1.276659217 1.678455652 4.109011729 2.587350775 2.113471194 2.831811901 2.356117674 1.122248195 0.995280003 0.572351703 0.478472118 0.691129451 1.846503161 0.301101541
butanethiol 0.17520374 0.143754789 0.152712434 0.108825331 0.148525053 0.148442229 0.15511227 0.089223114 0.155861549 0.090290999 0.122230953 0.059040801 0.174901148 0.17103562 0.153370816 0.154917867 0.12522023 0.15686456 0.151947232 0.128537795 0.07905415 0.117575055 0.093271068 0.110923515
Isoleucine - 6C13 1281.160645 1237.310676 1144.212284 1535.91054 1161.960885 1271.500639 1204.609304 1144.464224 1111.770577 1085.521527 1102.321126 990.8351514 1189.996776 1190.262137 1096.616463 1221.317622 1161.826821 1232.822675 1181.481966 1010.980268 1120.511388 856.2432121 685.0962352 889.7842098
1_4-Diaminobutane;Putrescine 0.238791835 0.241087292 0.169073138 0.156730447 0.114735423 0.315384775 0.252267043 0.211506139 0.216716464 0.123925081 0.212961491 0.185231321 0.281896004 0.216002323 0.178035428 0.290139857 0.188353425 0.278317176 0.22522393 0.143326937 0.24635065 0.160760781 0.129759674 0.200361867
4-Undecylbenzenesulfonic acid 1.338857583 1.153399248 1.346003598 1.640443556 1.352966319 0.58636714 1.152228564 1.196731062 1.362830228 0.838149787 1.216373486 1.184280173 1.826584968 0.475706813 1.174898232 0.575305896 1.208664855 0.504153384 0.630064606 1.11902009 0.453385717 0.604656962 1.088834661 1.082541448
8-Hydroxyclomipramine 0.112702681 0.348170709 0.075121072 0.252821972 0.111107217 0.314689515 0.220064331 0.414052741 0.197760729 0.199684196 0.273559498 0.312871942 0.207657816 0.070493388 0.116455831 0.480557855 0.384955274 0.212753666 0.323295608 0.318073679 0.491514888 0.326083051 0.154007314 0.093375976
Leu-Pro(Leucyl-Proline) 0.606970102 0.294812429 0.378260779 0.707346199 0.316191786 0.372005766 0.265110958 0.10649842 0.152340762 0.188019255 0.188396603 0.141378388 0.322352843 0.211619686 0.173473071 0.193954886 0.176861984 0.194480982 0.093019372 0.047177098 0.057509969 0.176976407 0.168450479 0.069145202
N-Acetyl-beta-D-galactosamine 1.071870859 0.739839773 0.417462132 0.927100887 0.231743768 0.325975417 0.345303324 0.183564742 0.161257281 0.081704113 0.136576142 0.095417276 0.490887684 0.164669862 0.206825873 0.29965684 0.294802911 0.139760738 0.060506775 0.050533444 0.058811537 0.024444729 0.102414176 0.046773222
Dambonitol 0.794342101 0.794619048 0.527210882 0.852269226 0.683686858 0.814461991 0.73110584 0.549925822 0.739065709 1.398796588 0.467906969 0.486293645 0.553349125 0.888273281 0.575938679 1.122730382 0.638433305 1.984246208 0.546105167 0.535276697 0.788681595 0.575314982 0.586166369 0.647266552
(S)-(+)-2-Amino-1-propanol 1.911638105 1.265918846 1.141565353 2.5615943 1.110952478 1.233006433 1.159953538 1.24632302 1.186059061 1.033801357 1.127202895 1.061340953 1.23019119 1.166438705 0.930726672 1.255406516 1.030285224 0.884151658 1.12514708 0.796230342 0.74788456 0.754702214 0.754855644 0.560234138
Propionylcarnitine 15.10554879 8.594603849 3.893566223 10.81757635 4.74284559 4.049096462 6.731891603 4.738138164 5.932832644 5.673117558 3.392307945 3.782909263 7.551753011 4.23855272 3.249797156 6.414449014 5.888026226 3.696829689 5.683761081 4.783184803 3.803841668 4.035174865 3.965127457 0.642053695
Thiamine 1.267488944 0.704547103 0.573627922 0.905291122 0.291374443 0.443396819 0.709119164 0.389048466 0.240838275 0.443500068 0.279196381 0.207802098 0.426118217 0.246373544 0.183092201 0.449347328 0.277264814 0.151104188 0.185204336 0.088096192 0.121210537 0.145546762 0.209566553 0.047258118
Dimefox 0.909279819 1.07910253 1.090230955 1.214392736 1.154556301 1.181674477 0.992878855 0.995983801 1.005374472 0.955923346 1.001953868 0.874160262 0.981919479 1.204935232 1.111062038 1.195595555 1.11832444 1.380301867 1.150342055 1.008451616 1.165862429 0.814920775 0.520211984 1.003884752
L-(-)-Methionine 0.530381129 0.45853769 0.371723218 0.726085911 0.355533483 0.392012206 0.2557654 0.198729971 0.214978968 0.216271363 0.181925389 0.174779242 0.440404004 0.401123408 0.330755703 0.475817063 0.340005402 0.241200444 0.14365761 0.07989001 0.057282432 0.128225011 0.150448749 0.060238874
2-Methylthiazolidine 0.264877724 0.193777332 0.15712531 0.346278462 0.15254859 0.165976566 0.118398111 0.085284588 0.09026782 0.092779049 0.083760774 0.078769546 0.176573538 0.165134898 0.138915614 0.215199177 0.157942896 0.105480656 0.067540978 0.039026254 0.02681552 0.060320032 0.074371646 0.030608112
Glycerophosphoglycerol 0.183098003 0.163446058 0.087696015 0.217346155 0.09263932 0.135787084 0.146783888 0.097346568 0.149668846 0.261057492 0.076401533 0.09416824 0.086530485 0.165740701 0.073198227 0.207223154 0.108421926 0.266952322 0.097121938 0.090774325 0.10224016 0.097799462 0.106278258 0.074064172
1-Methyladenosine 0.357989508 0.235366535 0.191194642 0.316210409 0.167142229 0.176373719 0.225366681 0.136062593 0.107922339 0.15894431 0.105692417 0.097193916 0.248357186 0.173857481 0.129813196 0.212435552 0.168517716 0.107652902 0.116227624 0.07191168 0.065110996 0.082273899 0.106307332 0.037487389
D-1-Aminopropan-2-olO-phosphate 0.030005633 0.019096275 0.016583121 0.027640531 0.012135664 0.018392467 0.022924134 0.018454972 0.016912724 0.021995744 0.013746383 0.01489126 0.02131296 0.017970704 0.01189261 0.019301042 0.015867961 0.010138554 0.014654986 0.010995466 0.011977175 0.012645299 0.020017499 0.006038759
N5-Ethyl-L-glutamine 1.556482657 0.735191138 0.453968691 1.2623028 0.294331688 0.507377989 0.573498605 0.357659727 0.278163166 0.362603527 0.258680964 0.196181688 0.40285446 0.299630101 0.20134098 0.511615914 0.289338645 0.144673519 0.174464388 0.082902955 0.084100751 0.12442693 0.189645165 0.024333563
Selsun 0.671588541 0.639823587 0.613271653 0.794035856 0.630394562 0.691514227 0.630789822 0.708411371 0.611811035 0.675218119 0.62634697 1.103681223 0.885720437 0.665354551 0.626521217 0.610231653 0.612698794 0.642853721 0.608925486 0.537944652 0.56359188 0.59287667 0.648443778 0.561452926
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose 0.190657069 0.080177331 0.055305763 0.169583325 0.100339715 0.079500556 0.410701012 0.074895927 0.055667967 7.393052157 0.057885408 0.065702018 0.153347182 2.629955661 0.8555617 0.069505258 0.077695263 0.044242837 0.041429622 0.045238813 0.040086553 0.034376704 0.045050115 0.019772693
N-Ribosylnicotinamide 0.462084932 0.532885893 0.329643377 0.209647807 0.117955717 0.161104654 0.601916768 0.232788985 0.134695257 0.275160314 0.528136783 0.124088156 0.102955935 0.094295754 0.059381053 0.105057366 0.083239503 0.043369319 0.098151575 0.050841867 0.046367862 0.060290385 0.074521237 0.028347169
3-Dehydrocarnitine 0.098399785 0.082570778 0.093784291 0.103398324 0.12808264 0.138210623 0.123373218 0.144448922 0.168478888 0.839907021 0.078284591 0.112316125 0.252591821 0.358201216 0.20781481 0.189657661 0.214506302 0.154836978 0.136427911 0.133158688 0.132044515 0.112769542 0.121379416 0.1167917
L-Tyrosine 0.272514899 0.270645052 0.235270811 0.453564718 0.266394031 0.261038685 0.158602859 0.132428595 0.133211142 0.126399145 0.130028549 0.110931941 0.286828406 0.250175863 0.205378606 0.24469716 0.205801504 0.163607381 0.092112439 0.06940723 0.044043754 0.078135486 0.082169266 0.072442982
N2-(4,5-dihydro-1,3-thiazol-2-yl)-5-nitro-2-furamide 0.223342988 0.314723073 0.296986889 0.422333585 0.330122135 0.333347759 0.177181083 0.167524479 0.157829244 0.168811691 0.150799205 0.150268841 0.360875546 0.317534306 0.263360975 0.270725622 0.238397003 0.213744778 0.100535328 0.073942496 0.045569007 0.094022342 0.096597823 0.072256273
Ceramide (d18:1/25:0) 0.053277726 0.061032611 0.057481163 0.026140081 0.066851326 0.056199624 0.064957356 0.065116408 0.057983636 0.067355551 0.05898652 0.041092501 0.084456083 0.062514563 0.064278042 0.0587229 0.060688279 0.062036815 0.062486428 0.054666204 0.059002841 0.054953876 0.064004022 0.057781735
Pantetheine4'-phosphate 0.18760737 0.130642169 0.064623186 0.14477268 0.077818765 0.073069244 0.109429934 0.055933359 0.047243997 0.060023875 0.054723253 0.047651176 0.047660708 0.051366037 0.03273674 0.03359027 0.041216296 0.026268106 0.059061894 0.018962085 0.018711677 0.019015326 0.038295976 0.011276429
Stachydrine 0.422562628 0.343323904 0.333670883 0.458271184 0.27459174 0.280413767 0.276125329 0.236246779 0.226542587 0.21025099 0.277392136 0.159274016 0.347328528 0.282998965 0.30626608 0.296752347 0.317132646 0.255473768 0.214933165 0.140785202 0.175133643 0.165795846 0.251472413 0.124511157
2-Fluoro-6-(4-methoxyphenoxy)benzonitrile 1.450742604 1.058982685 0.725878158 1.394825959 0.448380077 0.548894816 0.599002517 0.264379566 0.308966691 0.2056695 0.199771381 0.139213224 0.930518055 0.254948192 0.376804711 0.368049284 0.424445718 0.196664344 0.050227127 0.032606394 0.040975229 0.048678957 0.137495661 0.036366506
4-Guanidinobutyric acid 1.676288475 2.427188031 1.715602711 2.251666966 1.357050084 1.518336309 2.95774163 2.227432341 1.471696323 3.253913008 1.712884052 1.453284123 2.249260594 2.122795128 1.34659596 1.850316654 1.883666734 1.040822019 1.644514328 1.303212709 1.020611528 0.923265564 1.747600585 0.439512675
[FAamino(5:0)]2S-amino-pentanoicacid 106.4158378 69.91947065 54.19580131 146.4448114 41.9061409 33.59361689 58.58639695 44.53539606 51.79119364 38.53276324 30.86003851 31.34953738 92.75996141 74.33209986 58.82671997 83.99180387 52.1743775 29.96177658 34.97680565 25.32222188 22.2565482 32.25121729 38.99465631 21.80015124
2_3-Dimethylmaleate 2.243352039 1.295337155 0.862085977 1.981297701 0.471627219 0.522630411 1.456500984 1.035835442 0.790615117 0.829471046 0.678888155 0.70012418 0.83645396 0.430108704 0.297999842 0.75609804 0.415337103 0.237044417 0.547886446 0.359324752 0.312658878 0.429445789 0.602450746 0.09602504
Trigonelline 35.64366138 27.8110267 21.32546134 44.41453502 18.85365667 21.04206265 17.95017048 13.32509563 14.89956813 15.52616393 12.87736658 9.44583076 27.98138229 20.91620556 16.81325728 25.61675987 17.5432177 12.92906386 10.12174066 6.681644185 5.058532242 8.976704804 10.79030621 3.985012347
Taurine 61.45292405 26.23192273 14.42689757 55.40764167 13.76720481 15.00879923 23.55829431 16.61753644 13.63473723 14.24266694 13.18076483 10.73751287 20.81408541 10.1985317 7.943494517 13.45029175 10.97025121 7.93221907 10.78733092 7.96339972 6.163451682 7.145348918 11.14132581 2.742667985
6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one 40.32946152 69.42454523 72.39977671 62.04242912 84.84489844 86.41364514 70.80009643 73.2906961 82.62184615 64.25596383 78.9140007 71.59384783 74.13350273 74.54564266 82.3113263 75.62169081 78.13042452 80.42340447 76.38228065 67.17770427 79.94105373 59.50916318 68.70948368 59.10434075
N'-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N,N-dimethyliminoformamide 1.356087233 1.317800024 0.958122549 1.989942945 1.180899426 1.248609563 1.236730244 1.29724231 0.974607308 0.975889946 0.852870216 0.881239834 1.503232475 1.087616006 0.833542016 1.344059172 1.264084039 0.643397592 0.900838327 0.614658783 0.51727588 0.558604409 0.969185453 0.210625498
Acetyl-β-methylcholine 291.922094 102.163654 68.26021109 38.71126045 15.45798079 40.47334801 75.56114773 35.38247159 11.85578186 80.68346913 45.46043986 11.88682054 13.26175902 8.112912241 4.970071712 14.95919462 6.498425908 5.952466351 7.794850305 3.691665528 4.363032472 4.981450803 5.929156712 0.833816083
(2E)-2-[(Carboxymethyl)amino]-2-octenoic acid 9.248588993 3.726190914 1.922530789 12.22288203 2.843251586 2.441439817 2.908705932 2.527439183 2.200664536 1.874084307 1.205504874 1.5643453 4.675158986 2.950360814 1.799011291 3.093943642 2.81646996 1.504500529 1.527357257 0.812597049 0.937961954 1.337567092 1.433258974 0.446327158
(2R_4S)-2_4-Diaminopentanoate 0.174112166 0.143162162 0.107309268 0.256740654 0.070279865 0.082991579 0.124816903 0.105631203 0.061026624 0.121084305 0.082963136 0.063983625 0.062960051 0.094954974 0.046737039 0.093593888 0.060529721 0.03668122 0.062739646 0.020530482 0.018069009 0.038790229 0.067668185 0.008766431
2-phenyl-4H-furo[2,3-h]chromen-4-one 1.273633762 1.411205234 0.858426835 1.51307786 0.709678212 0.726160615 1.430688428 1.119777482 0.948966576 0.682758348 0.788409696 0.671105987 1.046373092 0.697553203 0.500267942 0.920992882 0.743753848 0.488456658 0.704194194 0.531534213 0.515351781 0.583151536 0.743014455 0.176518555
L-Ergothioneine 5.83639335 3.813549403 3.090405294 5.472838101 1.624784115 2.080691381 2.815558957 1.892049824 1.625555852 2.64433831 1.477982513 1.125671548 3.986383564 4.181590199 3.026401848 5.953545437 3.634725253 1.666282911 1.408952555 0.971774701 0.822741014 1.744259242 1.53202185 0.555202443
afegostat 0.575334484 0.182857227 0.198304349 0.528283487 0.260782115 0.229897422 0.308308911 0.169363463 0.191171939 0.264559175 0.098013873 0.166528166 0.400663038 0.258790592 0.216754947 0.508103093 0.347543303 0.22300826 0.253756538 0.158806954 0.13176727 0.153357941 0.179366926 0.049629309
leu-gln 0.05819971 0.046019697 0.035629655 0.05630977 0.033595938 0.042492159 0.015637993 1.501932094 0.008766776 1.458322672 0.019117901 0.007917942 0.013237131 0.01959746 0.010404068 0.012968625 0.024894857 0.030749904 0.005976644 0.75828583 0.76153207 0.979644991 1.099950163 0.336475053
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose 0.054639216 0.040996525 0.028630742 0.046867736 0.028713998 0.036116078 0.022443168 0.010912785 0.009728686 0.028661374 0.019596633 0.006411324 0.012412887 0.016410361 0.012584579 0.020411452 0.01408038 0.011146735 0.008629758 0.001719451 0.00409264 0.002395419 0.00946342 0.002558264
Pro-Hyp 0.244368986 0.15488241 0.094894359 0.175667292 0.097240963 0.124985495 0.071900065 0.054108353 0.04475813 0.060369841 0.050207677 0.040722759 0.081230165 0.072087049 0.056265045 0.098860871 0.082433304 0.057920645 0.045615724 0.01821775 0.026758051 0.020383795 0.040981572 0.008740568
L-gamma-Glutamyl-L-leucine 0.244368986 0.15488241 0.094894359 0.175667292 0.097240963 0.124985495 0.071900065 0.054108353 0.04475813 0.060369841 0.050207677 0.040722759 0.081230165 0.072087049 0.056265045 0.098860871 0.082433304 0.057920645 0.045615724 0.01821775 0.026758051 0.020383795 0.040981572 0.008740568
4-Guanidinobutanoate 0.007939636 0.006735205 0.00363169 0.023828981 0.009073027 0.006815102 0.012508898 0.012984554 0.007321058 0.012356089 0.006822491 0.007938549 0.011536604 0.006209166 0.006353196 0.01000291 0.008584541 0.006086414 0.00813937 0.00308763 0.003738954 0.005610039 0.008874274 0.003243662
Valylvaline 0.09830004 0.089646307 0.072684587 0.118091281 0.071150795 0.065618379 0.042827128 0.047665118 0.039697793 0.040468592 0.017151826 0.043635689 0.069406858 0.049265064 0.028513871 0.05737175 0.057222905 0.038588011 0.027795458 0.025118471 0.017723379 0.017419959 0.03447797 0.008739408
1-deoxynojirimycin 0.183523152 0.194012575 0.127484625 0.279849205 0.142011218 0.159969764 0.40936372 0.259158815 0.200055817 2.560770868 0.205764768 0.142323127 0.144467163 0.818735933 0.388166803 0.188030273 0.10280677 0.104346949 0.166118866 0.135631825 0.098959874 0.113185127 0.186238641 0.125906478
mebutamate 0.427440024 0.621702033 0.491892305 0.472008346 0.439173457 0.411234066 0.680014163 0.407844931 0.173282893 0.284898379 0.340455347 0.258922506 0.334995251 0.422517331 0.272240885 0.357268761 0.423186238 0.227140543 0.222099824 0.12972869 0.101950701 0.142520643 0.236933466 0.053732804
Pro-Pro 0.047565365 0.029910697 0.015233817 0.050044303 0.016753197 0.020904366 0.024155486 0.013445334 0.011128048 0.011962591 0.007491894 0.011182079 0.026410747 0.018307999 0.014115729 0.022886311 0.016064854 0.007854764 0.010724931 0.00610579 0.004246151 0.005094409 0.010994717 0.002486957
Hypotaurine 1.93176569 0.613186792 0.487265708 1.743168051 0.393237235 0.588341007 0.399692464 0.341393756 0.364950039 0.409620874 0.200208807 0.193281104 0.994130436 0.520163675 0.375415858 0.688698231 0.568818819 0.341533747 0.286738866 0.319037123 0.104113949 0.214350117 0.291970573 0.092832849
D-Erythrose4-phosphate 0.190040513 0.063142037 0.032323937 0.147324289 0.017648023 0.019636581 0.093610889 0.042530467 0.023009486 0.030995747 0.024825289 0.02235615 0.124849753 0.037187595 0.02356075 0.119934148 0.027784287 0.016503289 0.071497841 0.018834998 0.021224571 0.017380821 0.018428094 0.008183234
HEPES 0.034864064 0.025327151 0.018238605 0.033142294 0.014412136 0.015956363 0.092628036 0.003234463 0.004447252 0.055506316 0.007433134 0.003368608 0.010837735 0.007670955 0.007456714 0.013588586 0.012728675 0.008057541 0.002923651 0.003415129 0.002106952 0.002934849 0.003418084 0.001504876
Acetyl-L-carnitine 515.3658943 166.4288874 44.50954751 396.8180949 28.80115467 31.23970981 132.8281773 76.77014784 89.19619713 89.40980542 50.1118532 0.20001779 151.7060978 40.84794216 40.86076334 53.20868821 24.60514468 15.06951072 32.88330272 27.8017337 21.02545129 57.16068723 47.29574107 5.168135229
Tris(hydroxymethyl)aminomethane 12.40541491 4.15744131 4.233796503 6.467920647 10.32453893 36.0668996 15.24290003 5.81664418 5.866098061 155.3228256 10.57462146 5.547894047 14.66806597 73.86420955 35.91543014 19.01533786 9.375525363 8.71193526 6.700554143 7.899795521 6.449276685 6.313771221 6.193296814 5.189767339
Guanidineacetic acid 0.802000994 1.018470424 0.622194882 1.244026403 0.610151891 0.689446385 0.417970017 0.503137654 0.636846481 0.462544321 0.240090223 0.250137839 1.153707522 0.917178031 0.73572422 1.073597039 0.891306746 0.604648637 0.31874031 0.195443329 0.227655202 0.3722248 0.347193814 0.12289871
Acetylcholine 19.36457633 17.15031484 9.70962691 21.99257793 7.47735293 7.465247637 17.05351552 13.49699637 11.18277843 11.33408365 8.545071272 8.601530936 11.67389417 11.45079849 6.954421296 11.16745685 8.634909112 4.911613483 9.209682436 5.998608923 4.988290186 5.918356126 9.238078752 2.485538432
N-alpha-Acetylarginine 0.145342215 0.273955977 0.201305333 0.363633247 0.445411804 0.303859061 0.201165197 0.199682602 0.173383977 0.169705904 0.118380728 0.236167117 0.24068176 0.408755852 0.217005079 0.32344194 0.225711818 0.19113464 0.213415066 0.115178634 0.138525056 0.083777529 0.154131606 0.092939237
2_2'-Iminodipropanoate 0.960984644 0.951837254 0.67790824 0.912758955 0.578640801 0.591821053 1.284854477 0.933745394 0.636243195 1.223071447 0.603085872 0.632544758 0.629024997 0.595951172 0.273276986 0.599884262 0.45644703 0.279037331 0.552163889 0.301524382 0.282591248 0.311186417 0.54038259 0.139536223
MFCD00025555 0.365871379 0.422714803 0.207158991 0.56361186 0.217885054 0.290797257 0.353864574 0.207484732 0.040140266 0.124701902 0.030483592 0.158693491 0.208962076 0.275530652 0.148087456 0.311665673 0.248756028 0.119645437 0.042867912 0.072482586 0.080996771 0.058748771 0.130502409 0.027398195
N-Acetyl-1-aspartylglutamic acid 1.326365426 1.771355656 0.624839046 0.998817905 0.413652414 0.756232274 14.29200409 13.37920366 9.231436116 9.923708856 9.064795248 9.484069105 2.100086177 2.702884914 1.344058762 1.934798155 1.71317531 1.110808742 9.372473561 7.041375395 5.672229334 5.896093129 9.426396138 3.220920558
6-Acetamido-3-aminohexanoate 0.08132122 0.064718613 0.07468054 0.120115483 0.044043162 0.046723884 0.053332289 0.045960184 0.04627695 0.042094295 0.035988757 0.030750171 0.037975998 0.03069973 0.033821453 0.045397682 0.041233346 0.013689793 0.033198915 0.084077014 0.027719929 0.027669716 0.031178404 0.021123297
Triphenyl phosphate 0.485020357 1.255402896 0.721266861 0.50063799 0.74975759 0.815046409 0.094661378 8.887998271 7.013228224 7.407875797 6.858269982 7.298766828 2.379699033 2.699686848 1.543589193 1.896625688 2.088779215 1.452552925 7.958706798 7.141540004 6.434189885 5.847944202 8.087317954 4.893473265
EPK 0.427442525 0.34168326 0.197900979 0.576316045 0.168059931 0.200596951 0.267142448 0.172952491 0.251632397 0.272283201 0.22728755 0.162873327 0.357594905 0.266399485 0.238779266 0.289937879 0.291328332 0.207390175 0.147172912 0.172519884 0.110140368 0.129145893 0.195169804 0.058679624
Leucylproline 47.35925242 8.759876802 2.428165207 35.65649882 1.900603893 1.171094953 5.841245801 2.236235712 2.798681673 3.314955493 1.61824717 1.037843209 12.38035088 1.0409215 1.157873553 2.236978781 0.965246752 1.485189036 1.243637818 0.716850448 0.271807456 1.858386088 1.462899463 0.330377407
dinotefuran 0.079780811 0.083258139 0.0676265 0.095571175 0.076401324 0.084057806 0.10073549 0.119593648 0.096122605 0.19996663 0.112946329 0.105409042 0.098929816 0.119018866 0.064246655 0.097011747 0.112672884 0.083599747 0.124373224 0.087301123 0.08196342 0.076398919 0.094250112 0.078803733
N-Methylhistamine 6.267427489 3.177256291 1.837038431 1.468199088 2.158302945 1.116736976 3.933031446 2.779346512 3.54577569 0.549911503 1.187005444 0.848943911 3.377493271 1.320301205 0.799809406 3.298624214 0.194055105 1.819381217 1.510096966 0.71609874 0.670128742 3.102688916 1.668411402 0.304735459
N-Acetyl-L-histidine 0.034171817 0.037077692 0.014244147 0.041510819 0.02789616 0.018583338 0.045280549 0.026854158 0.022323758 0.027822245 0.021038855 0.032139625 0.032214162 0.034881036 0.020481688 0.056638249 0.026214727 0.01310234 0.029543771 0.01441192 0.023542208 0.019688875 0.026220195 0.01433868
2-(1-benzofuran-2-yl)-4H-chromen-4-one 0.827617333 1.080211133 0.680876195 1.124427799 0.561595838 0.734143916 1.046022635 0.812470919 0.686610031 0.730810001 0.621086854 0.498886567 0.634322609 0.533467744 0.364535448 0.645939355 0.5870631 0.323796138 0.563022461 0.360243413 0.337753082 0.46817021 0.565952184 0.134566192
(S)-4-Amino-5-oxopentanoate 1.30933944 0.323564493 0.264300231 0.728050457 0.267080938 0.308069902 0.096436909 0.434411034 0.346897765 0.153077526 0.076405736 0.21445493 0.716397661 0.297916103 0.221889787 0.362993477 0.445238524 0.336808742 0.164033884 0.140686956 0.105089136 0.127958431 0.220004376 0.05050549
6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile 11.11071929 11.62382986 10.37938819 13.62070009 10.73326864 12.15067535 9.433530698 9.671929659 5.11832526 8.942803266 9.617918967 8.434416564 9.655528135 10.07221582 9.864260044 11.06995275 10.79696254 10.2858832 10.20236149 7.689918051 8.481843845 6.334956983 8.912495556 6.62447656
L-Threonine 8.735248529 6.504498403 4.918945285 12.31310375 4.165525322 4.931513967 5.712609744 3.528524879 3.142289021 3.158642986 2.737899762 2.554909855 5.33777598 4.516197177 3.193103453 6.487706058 4.526548028 2.606553275 2.559675976 1.518124005 1.037769607 1.780544436 2.722673792 0.608739404
Creatine 1761.275144 1116.116802 652.7713261 1869.93831 646.6868375 673.4127347 1343.461721 1118.803076 924.3558856 969.552413 821.8340149 787.2794102 1139.893416 736.0739294 511.3593843 771.3837038 665.0574009 485.7768306 844.5629471 622.1842672 543.9430744 661.9550058 864.0447007 313.4401427
N-Acetylglucosaminitol 0.057934163 0.12592614 0.176690807 0.186505654 0.118989626 0.157341434 0.335516376 0.098848921 0.059196464 3.275529778 0.104746307 0.085222901 0.086470311 1.196918487 0.393924667 0.123556481 0.132470913 0.100045546 0.098385102 0.018069027 0.292308745 0.097945507 0.099429401 0.025658519
L(-)-Carnitine 844.0164926 800.6956307 418.1047578 1102.099997 356.8766815 359.9923917 615.5597405 529.3335904 557.0554441 503.4161717 292.5947373 303.4970036 555.0725576 397.5901289 299.587253 503.1093193 417.5379611 255.9056938 344.2941401 223.3569389 218.4371217 391.1534824 357.5399837 58.91240588
Acetohydroxamic acid 1.801569576 1.276686008 0.901501755 1.984248443 0.85726804 1.670023616 1.447861958 1.093442932 0.762872207 0.783891785 0.721021661 0.726012108 1.206156882 0.983475171 0.662219319 1.385513472 1.059650724 0.59331922 0.805924007 0.495760209 0.374506726 0.444787693 0.683108886 0.199244359
NNK 0.420640709 0.395007098 0.174761624 0.796220428 0.327746944 0.238929114 0.427165722 0.340221647 0.198401956 0.147665953 0.134098445 0.187010986 0.218558172 0.194875297 0.10993664 0.255730839 0.228160564 0.074920614 0.161762547 0.088501484 0.060111889 0.058191368 0.159628845 0.021415668
Leucylasparagine 0.158167122 0.115927609 0.056103979 0.131240032 0.049596892 0.081765573 0.075232947 0.034460313 0.025009422 0.052273316 0.030882648 0.013138753 0.018588767 0.024174406 0.00751104 0.015324971 0.039368931 0.015865934 0.008434738 0.005716072 0.005363173 0.009077305 0.014837779 0.002108595
NP-015114 8.655828716 2.325122085 0.534513933 6.327067665 0.466730618 0.376951372 3.135084487 0.84357105 0.708157414 0.63611562 0.468321048 0.361925734 1.429388949 0.473391844 0.309392754 0.886450393 0.434863597 0.29229546 0.647724517 0.279024493 0.092518152 0.464937221 0.538388846 0.04335305
L-N2-(2-Carboxyethyl)arginine 0.288279094 0.231467311 0.194910439 0.316304018 0.111413453 0.139588371 0.137796551 0.118159598 0.09125017 0.072797227 0.082299834 0.076564237 0.121751678 0.096989581 0.058055912 0.165566165 0.138228453 0.08550151 0.081583674 0.052306117 0.030597009 0.049120787 0.070189772 0.01933123
L-Glutamic acid 47.04359841 41.16694267 23.75405783 48.76564567 15.53874546 23.8812422 106.354932 85.02955214 54.37252871 58.05962626 51.81644769 48.15123669 22.20954871 19.47286327 10.208624 22.97317359 16.39156832 8.264271478 47.21602582 28.34548383 21.72957376 27.60210301 46.84269736 10.30109708
NP-020535 2.697086209 1.567146102 0.708296777 2.84967597 0.683823515 0.904884422 1.437508363 0.898401587 0.576858653 0.561818188 0.500073301 0.498239198 0.662556979 0.497288182 0.280510716 0.702842026 0.547193532 0.249461293 0.522714827 0.300381542 0.20735452 0.259270075 0.492279779 0.032757429
Dihydrothymine 6.167411162 8.383542487 3.645458912 13.26575106 4.312388613 7.746900022 24.20270914 12.47856537 9.306006025 4.324778702 5.359375877 6.437142603 3.839054281 5.407969707 2.006275474 5.260062938 4.284467827 1.605564254 5.614613745 3.251468083 1.751365035 1.896218866 5.233410721 0.992790383
[Similar to: ethyl 4-oxo-7-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxylate; ΔMass: -96.0237 Da] 13.94717211 12.17276939 10.28281721 17.25056643 12.05013829 12.28018962 11.94892121 10.13822123 9.981773516 9.355121878 9.174386017 8.314661411 14.42398458 13.1741747 9.242642815 11.13755235 10.46379945 9.020469727 8.239050648 6.890408399 6.466689974 6.301728126 8.851455526 7.214294362
[Similar to: KQH; ΔMass: -97.1032 Da] 1.900660758 1.816921919 1.168670462 3.229255364 1.452430635 1.528675926 1.827302308 1.220034441 0.998984995 0.806189525 0.754740316 0.828327992 0.976366009 1.721338273 0.536802181 1.346677562 1.125041222 0.461194236 0.791311828 0.438602508 0.271424534 0.358061976 0.772689241 0.289161564
S-Adenosylhomocysteine 5.14121915 3.588901887 1.932830643 5.433168599 1.537411612 1.602859306 4.272875424 2.474587549 2.257760664 2.089894652 1.7770135 1.326950482 1.740602258 1.564079809 0.778595035 1.995208319 1.450375567 0.829356916 1.388578696 0.871524016 0.579841024 1.215112887 1.231339737 0.338280666
7-{[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one 1.083072839 0.940876929 0.941549699 2.198766914 1.139286541 0.879191493 0.252348163 0.167453956 0.265086664 0.215734048 0.244098561 0.293822958 0.851953806 0.947259408 0.838969551 1.207968664 0.954286388 0.461178611 0.158418138 0.04675062 0.03750902 0.11129323 0.148486189 0.028047633
D-(+)-Pyroglutamic Acid 177.2800307 168.8866948 118.5482387 263.9847388 138.3171076 131.5837783 173.6576699 119.5278255 99.37704725 85.37734021 88.27249673 88.32416084 121.1711364 164.4648487 78.47809737 145.083854 122.1257149 72.63273184 92.02391742 65.27042048 53.64025281 59.15990523 88.86054888 57.112136
Methylazoxymethanol 1.703488328 1.702445057 1.703677223 1.685715253 1.710792033 1.634660179 1.684394883 1.606618836 1.682962386 1.59905503 1.64103948 1.593331673 1.695719628 1.750525409 1.697026964 1.69771965 1.704574332 1.659315089 1.674473793 1.698929706 1.743302751 1.656028718 1.68678641 1.665419777
2_6-Diaminoheptanedioicacid 0.807259263 0.85557069 0.734019484 0.912205348 0.65431966 0.759022537 0.772242121 0.687508657 0.462881683 0.578959373 0.853114362 0.478532333 0.5477314 0.686052979 0.539795312 0.645549195 0.751450802 0.442326749 0.314779166 0.199158993 0.066197629 0.213132238 0.446234497 0.283929657
DL-Serine-13C3 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25
BX9286000 0.7166767 0.498979038 0.347164239 1.020594441 0.2956207 0.396239198 0.519964936 0.694906257 0.327683175 0.362506696 0.229830346 0.258179912 0.438964033 0.287341648 0.214079613 0.421938198 0.321157169 0.200731734 0.468392946 0.243853021 0.223518945 0.228369268 0.429557449 0.098911602
2-(1-Chloro-2-hydroxy-2-propanyl)-5-hydroxy-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one 0.022497517 0.021415697 0.045067079 0.029299131 0.01860045 0.020876738 0.018966973 0.033921509 0.021163174 0.017451271 0.020968329 0.021888557 0.035642012 0.017060541 0.034936473 0.046604448 0.033300647 0.055393995 0.034507482 0.025664464 0.024543052 0.017889512 0.028291178 0.016543436
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-4-O-sulfo-alpha-D-galactopyranose 0.027350773 0.025658759 0.018690562 0.034623855 0.018496151 0.020265462 0.024031274 0.044339327 0.045945232 0.041717029 0.043840861 0.034303297 0.035033578 0.018385115 0.024585745 0.017337306 0.015696125 0.013934761 0.027765657 0.015789332 0.026786216 0.037328827 0.03365646 0.008894058
Desalkylflurazepam-d4 0.370558168 0.339684454 0.338358257 0.214759836 0.388533235 0.344285142 0.325567687 0.324243219 0.357354988 0.341618865 0.335679273 0.311718858 0.500815699 0.389544433 0.404875718 0.365196722 0.37757393 0.399511157 0.326820145 0.2978829 0.315646082 0.287099448 0.336807085 0.369167254
N1-(4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden)-2-chloroaniline 1.164660964 0.692147215 0.326568815 0.993558511 0.345175152 0.301479756 0.653853207 0.420848736 0.324131892 0.354009149 0.304258722 0.285436523 0.443309606 0.271314711 0.252967144 0.371609465 0.32769187 0.199041867 0.280775179 0.2044015 0.184927458 0.249180489 0.284729075 0.079863238
D-Serine 3.31115344 3.1254377 2.389221481 4.833644408 2.249186646 2.471647288 2.335444887 1.664948625 1.607485451 1.720494253 1.547734193 1.394628305 2.785269556 2.326672788 1.975658389 3.206391136 2.312034972 1.483239518 1.424238067 0.857234286 0.574626516 0.990600278 1.432454306 0.386544487
1-Pyrroline-4-hydroxy-2-carboxylate 0.369377252 0.314087087 0.166955047 0.569177799 0.167129029 0.262022205 1.090993187 1.076382169 0.658553023 0.799086384 0.155368035 0.724506865 0.31495234 0.371093146 0.15832154 0.159197868 0.130829633 0.171869999 0.629980988 0.428350778 0.414966308 0.390183752 0.688336518 0.185107834
Chelirubine 0.155190531 0.061917356 0.151918021 0.053129187 0.176085509 0.121755245 0.114808961 0.107834285 0.2190006 0.20307678 0.249293365 0.220725204 0.16156861 0.107973206 0.218346244 0.115398921 0.131233427 0.472919646 0.223635266 0.221767561 0.493894102 0.251379721 0.164894925 0.520294787
4-Amino-4-deoxypentopyranose 0.251830094 0.282543896 0.209089157 0.266303309 0.149851007 0.216075435 0.146373325 0.122344793 0.110320025 0.104996152 0.163032269 0.061814532 0.131704001 0.170059041 0.132895632 0.163365657 0.178333427 0.091670111 0.032017393 0.0315382 0.020741387 0.02817563 0.083956177 0.136862829
DA9185000 43.69547051 51.01971456 38.68233154 45.98930545 42.96302777 45.20397825 30.98283343 35.60849969 33.29506493 36.74205479 27.42626009 23.77026959 35.56300158 28.73346986 31.50259356 37.6534794 40.79509951 28.64359906 32.34162514 24.44826003 25.01374908 26.97334217 32.27388562 8.820063265
Theogallin 0.077588628 0.066483455 0.078050372 0.057892639 0.048031216 0.079287158 0.051702065 0.056249184 0.046790401 0.063111761 0.054262126 0.044959341 0.082416948 0.05210195 0.056288515 0.065172447 0.072550651 0.06174553 0.05009456 0.049868274 0.043217442 0.04963242 0.057118505 0.018805795
NPYR 2.942440952 2.767035059 1.972778764 4.891639652 2.268610338 2.356825515 3.033619844 2.126894348 1.728707948 1.540834295 1.549055218 1.822419179 2.067174675 2.704290434 1.354451423 2.323276751 2.003097551 1.191094899 1.533650512 1.135396554 1.0128964 1.07853083 1.565401098 0.976505803
D-2-Amino-hexano-6-lactam 0.85411689 0.755186245 0.732591437 1.174564674 0.738593856 0.700899383 0.427606139 0.287642301 0.400419898 0.440152878 0.429895631 0.336161697 0.694666399 0.657492233 0.563242171 0.655891702 0.626971671 0.556532484 0.262307405 0.137557455 0.253742343 0.173859279 0.299946384 0.173251383
1-Aminocyclopropane-1-carboxylate 2.931009012 2.474570305 1.459492473 3.271817701 1.22303386 1.540448534 5.401310648 4.04859472 2.662733513 2.792621958 2.511366179 2.351474176 1.403160481 1.260749707 0.66979449 1.517772461 1.118850867 0.575225883 2.186440697 1.361931385 1.001252402 1.322416149 2.232764799 0.552164328
DL-Glutamine 237.9615291 215.3419832 159.9146692 331.9702999 185.5233038 195.4889216 220.7518098 181.124988 152.9679703 10.70473974 130.1453278 131.6108642 189.4546115 214.8814384 116.9640209 189.9663604 166.4228506 108.3579696 138.5617344 97.84297902 82.85411229 87.30649971 136.3678289 80.91436741
mercaptopurine 1.612910719 1.242624392 1.806040917 1.138877307 2.023995849 2.024336667 1.31197796 1.564667865 1.922888685 1.942603969 2.064474432 1.867759027 3.009201329 1.960598148 3.749546982 1.546483316 1.89973979 4.299808772 1.659233956 1.57072631 3.486299872 4.055647888 1.905977053 7.776485941
his-tyr 0.138534098 0.390469685 0.389043601 0.631615741 0.246325395 0.278925415 0.277827688 0.156911824 0.137072656 0.194951955 0.167471625 0.147469388 0.275284017 0.280725258 0.226209904 0.296233379 0.299894442 0.133896231 0.09906694 0.040134346 0.011925629 0.093617101 0.095158782 0.022144411
Succinyl proline 0.963630771 1.531472589 0.762761036 1.613074419 0.552780148 0.876996966 1.6471508 1.404325582 0.919874872 0.956664201 0.682662857 0.743426235 0.355856788 0.294936565 0.145954296 0.605265658 0.429334064 0.097463008 0.673021393 0.364886888 0.176681115 0.387585141 0.635766327 0.011243068
Pamoic acid 0.069166111 0.036571009 0.043085646 0.08512604 0.043067528 0.050099616 0.008783736 0.013003267 0.024421764 0.013389544 0.023406675 0.018153959 0.050874702 0.049835058 0.044971662 0.03295688 0.028968192 0.027917451 0.013775852 0.014106106 0.005022831 0.016086444 0.020484828 0.013112229
bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate 0.026879959 0.021269698 0.004890596 0.053488226 0.004658969 0.005855839 0.058870134 0.05526466 0.034894595 0.031066284 0.025182919 0.019066928 0.012368135 0.006855134 0.003724245 0.025247738 0.008650075 0.00332127 0.038733925 0.007081804 0.007211549 0.009362621 0.03043797 0.002597979
gamma-Glutamyl-gamma-aminobutyraye 0.963630771 1.531472589 0.762761036 1.613074419 0.552780148 0.876996966 1.6471508 1.404325582 0.919874872 0.956664201 0.682662857 0.743426235 0.355856788 0.294936565 0.145954296 0.605265658 0.429334064 0.097463008 0.673021393 0.364886888 0.176681115 0.387585141 0.635766327 0.011243068
L-(+)-Citrulline 38.6931398 19.65310862 20.33373485 43.00573278 17.70191237 22.42845523 14.51867555 11.67059484 12.88460506 11.94995906 14.29920648 9.817910864 20.94201063 19.04338467 13.83142084 21.52757297 14.61260786 8.831872484 8.0782275 6.01174755 3.221965165 7.535879864 10.41625855 2.441142623
N-Acetyl-beta-D-glucosaminylamine 0.151982401 0.07109849 0.124295945 0.176637886 0.080502883 0.108598464 0.112997788 0.098437833 0.042546463 0.048414137 0.056906954 0.041358421 0.072868282 0.065812587 0.047046181 0.076679932 0.081034397 0.036389782 0.030160951 0.031794483 0.012648214 0.018276366 0.034350256 0.002834987
3-(3_4-Dihydroxypyridin-1-yl)-L-alanine 0.963630771 1.531472589 0.762761036 1.613074419 0.552780148 0.876996966 1.6471508 1.404325582 0.919874872 0.956664201 0.682662857 0.743426235 0.355856788 0.294936565 0.145954296 0.605265658 0.429334064 0.097463008 0.673021393 0.364886888 0.176681115 0.387585141 0.635766327 0.011243068
N2-Acetyl-L-aminoadipate 0.132977064 0.103917109 0.064455891 0.141920458 0.034398141 0.041813855 0.05495575 0.02824379 0.036973592 0.040000602 0.00874659 0.023466156 0.054215976 0.060080529 0.040454422 0.053631389 0.060571496 0.042541297 0.020352469 0.025083976 0.007174798 0.018919458 0.02460339 0.004142372
4-(trifluoromethyl)nicotinic acid 4.368036629 3.554544537 2.978606151 3.796479727 2.663271529 3.745408678 5.919878826 5.91948409 5.372446122 5.494550148 5.570946732 4.680125992 4.171823513 2.93984069 2.368845988 2.374985746 2.597771964 2.169341447 4.643700673 4.313283368 4.146988661 4.096327855 4.973153994 3.02736817
(2S)-2-Piperazinecarboxylic acid 0.191915621 0.139953182 0.143560325 0.223987199 0.106599764 0.114616807 0.078318312 0.057716446 0.037331882 0.074745894 0.081644073 0.058944398 0.121928164 0.100658453 0.089033709 0.132859047 0.079684664 0.059038479 0.040854257 0.039459477 0.019165101 0.049392383 0.064206727 0.020565255
4-Methylene-L-glutamine 24.64644029 16.92892451 11.05274022 32.161707 6.709404881 8.857636664 13.95168243 9.567959978 7.468240196 6.643267609 7.612106242 5.761216147 6.105428957 6.497238151 2.718472479 12.33443807 4.866185236 1.505219552 4.511257911 2.218432581 0.85048287 2.61539269 5.534427487 0.378176564
4-Guanidinobutanal 0.169950875 0.124407974 0.093644032 0.271532651 0.075426123 0.097692989 0.149215111 0.109264941 0.007684108 0.087021413 0.093446288 0.074604664 0.095639396 0.110995623 0.046854366 0.115160936 0.078605567 0.0073746 0.070235454 0.060116585 0.01313429 0.037240912 0.058381097 0.022295197
Histamine 78.25222298 13.7752741 1.637687984 62.23211232 0.534910465 0.408106871 8.397567626 0.931817143 7.005788005 8.174962191 0.967492726 0.21728301 12.25139593 0.181595501 0.243093998 2.382887643 0.288503717 2.101670897 0.28872862 0.333982307 0.708405223 5.538641844 0.263333251 0.182416757
arg-leu 1.108993463 0.680891551 0.778402881 1.132183765 0.446263999 0.62478531 0.375856578 0.157526958 0.224668997 0.327089207 0.307959301 0.219201153 0.37642187 0.40597588 0.280205029 0.449704111 0.562613768 0.229198639 0.156606193 0.035322446 0.119502161 0.118862041 0.14897123 0.139999723
Aspartyl-L-proline 0.178020181 0.129866976 0.05051745 0.229042476 0.036700754 0.053010877 0.192262269 0.106851433 0.067381373 0.140927942 0.06072351 0.060313781 0.055602819 0.039257879 0.022695624 0.087162767 0.044215069 0.010685614 0.049212115 0.020570318 0.015146644 0.024920722 0.063879772 0.00233616
sn-glycero-3-Phosphoethanolamine 7.461295563 9.504083947 6.37756321 9.02703007 5.723986917 6.447639186 6.359016414 4.956231558 3.9973858 4.355659137 3.80641687 3.154912444 5.797968128 4.355383541 2.900350364 5.153585055 4.720064115 2.616992362 2.890539591 2.285238314 1.380456019 2.001964301 3.592111838 0.393559065
L-MethionineS-oxide 0.425782728 0.089841754 0.15634435 0.448944825 0.150873605 0.268055936 0.227532945 0.184553615 0.168733594 0.229332762 0.149415239 0.141464939 0.580167664 0.203045059 0.168232859 0.320940262 0.180708888 0.11110933 0.178384234 0.085144597 0.069770697 0.13153433 0.142442888 0.036335422
APV 0.514641969 0.674962519 0.413721103 0.675012818 0.376034691 0.391459682 0.365388537 0.261033144 0.198205425 0.226797531 0.212180475 0.189823788 0.362464783 0.291748144 0.190291254 0.338767363 0.30862364 0.176913633 0.157945174 0.127181711 0.071834004 0.11139576 0.185375379 0.025342042
Imetit 0.504242493 0.63843698 0.457391053 0.675601995 0.388798191 0.360400807 0.857773239 0.697077225 0.570840978 0.54748232 0.555221342 0.453142065 0.311924048 0.326945587 0.237553027 0.481694159 0.28811947 0.242962884 0.605225182 0.348903479 0.306220784 0.302800368 0.244484297 0.152382915
S-Lactoylglutathione 0.599909666 0.403969052 0.252691828 1.683581457 0.076096207 0.126593806 0.456666927 0.429156248 0.220579985 0.203812236 0.201194235 0.179369927 0.42469093 0.118967005 0.050510325 0.349591541 0.080372823 0.021715914 0.091929596 0.043584717 0.015047903 0.059906066 0.136831007 0.002096772
Acipimox 9.815954448 6.771255983 4.11426016 10.10733807 4.361490405 5.247746112 5.345204357 3.514675009 3.735826249 2.838337929 3.102907148 2.668124386 6.492753849 3.974303591 3.903305157 5.415964465 4.774931461 2.440974244 2.655447558 1.746641711 1.121864737 2.208531399 2.706407489 0.553734848
Asparagine 2.365178489 0.837010003 1.519736116 2.954372219 1.185028488 1.207437098 1.252920529 0.756355579 0.726742582 0.689829204 0.5927649 0.509910406 1.502723649 0.97844109 0.959921907 1.441478319 1.075780869 0.665443081 0.48599882 0.282597573 0.222142119 0.353844684 0.514209198 0.096690286
Xanthommatin 0.057969751 0.028493217 0.018095219 0.151275786 0.007001631 0.008159811 0.036093419 0.044863188 0.027033306 0.026281246 0.028509559 0.02395711 0.082253963 0.017855056 0.011377141 0.039315764 0.005904188 0.004129061 0.006094868 0.004933089 0.003778872 0.013770205 0.014474624 0.002896503
Etofenprox 0.03827061 0.021259571 0.00486165 0.080118208 0.00409021 0.004057602 0.112878447 0.014649157 0.071349496 0.054639576 0.014243472 0.016367968 0.014047955 0.007840778 0.002400237 0.033499817 0.003588043 0.002371747 0.014228273 0.002751845 0.002221685 0.020807991 0.007107052 0.001559122
Tiagabine 1.024086136 0.59704557 0.577327866 1.203707289 0.83935054 0.721803281 1.119042658 0.88625173 0.810069005 0.972534009 0.981720594 0.253781545 0.786007452 0.596154732 0.717302299 0.826261414 0.647905217 0.528585372 0.752313933 1.087182038 0.552129034 0.825809024 0.686915323 0.835265471
L-Glutaminyl-L-proline 0.334610972 0.292074295 0.148161172 0.663277546 0.112600784 0.132465126 0.261176386 0.179983836 0.142121993 0.142955813 0.135808395 0.112524274 0.144694118 0.134374489 0.070801465 0.206558273 0.143900966 0.047771818 0.087867846 0.062642752 0.012782195 0.056520383 0.109454465 0.006942219
[Similar to: Cefotaxime; ΔMass: -63.9482 Da] 0.02359202 0.048514213 0.071742201 0.092750357 0.062370965 0.071739598 0.13790768 0.109548565 0.015122495 0.016127751 0.063108409 0.073965001 0.042914992 0.066296407 0.025341375 0.071409981 0.056698323 0.037739371 0.08405435 0.061885849 0.0445602 0.049816563 0.063810768 0.036750929
MFCD00037215 0.115039546 0.135254813 0.073307602 0.12994881 0.038598546 0.054782975 0.097995607 0.04952026 0.057568056 0.060984748 0.034055957 0.02102408 0.032336585 0.024855577 0.022403373 0.052520794 0.035858541 0.024987073 0.018174573 0.006978332 0.012775008 0.024091037 0.019698071 0.005392699
Phosphonomycin 0.532444625 0.682069807 0.481520451 0.713200471 0.39372674 0.400789027 0.390633239 0.316674125 0.208535948 0.241261832 0.204401801 0.196613555 0.372440474 0.274417759 0.135743289 0.416360772 0.288950269 0.122397367 0.145241179 0.136102319 0.067833668 0.10163456 0.223438945 0.015911197
3-Guanidinopropanoate 29.01812251 18.17398411 4.261753986 21.72702839 3.90890239 4.539947013 12.41978745 7.046546814 6.078963414 7.288778071 4.820507516 5.378704055 17.2597305 5.895002301 2.385595204 2.921737334 2.565872102 2.017471218 3.076661671 1.681693933 1.869277644 1.931334948 5.193800056 0.410441013
Homoarginine 3.242685168 3.104643575 3.014581472 6.396553454 3.20235965 2.957416235 2.478494987 1.846337266 1.912835557 1.857889849 1.673327926 1.675056154 3.254643977 3.458558985 2.659921684 4.279941387 3.289286816 1.863049065 1.493700916 0.666752291 0.405489132 1.08438241 1.631817687 0.462198588
N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-methyl-5-oxo-2-morpholinyl]phenyl}-2-methylbenzamide 10.35940646 10.48076613 6.433622973 9.376255037 8.719280254 9.879881473 9.770102979 10.11699427 12.26447551 10.56536983 11.12906126 9.701730908 5.807278734 6.524010869 7.168392449 8.664501692 8.940772162 5.727611522 8.584700594 4.020077197 4.243535838 7.857388518 9.8358919 6.574545007
N^5^-formyl-N^5^-hydroxy-L-ornithine 0.545637343 0.499980485 0.492396725 0.512531067 0.328209274 0.457190715 0.288623342 0.221867285 0.256889545 0.329009724 0.305609156 0.208921796 0.322581599 0.286999384 0.203364638 0.289012192 0.330386545 0.153875062 0.155138471 0.083862279 0.055534494 0.132033063 0.185827777 0.030166702
beta-Glycerophosphoricacid 0.169159874 0.27794706 0.103470017 0.256112441 0.149122042 0.130136087 0.202917678 0.160306154 0.1983368 0.169923674 0.113084345 0.118538658 0.15683568 0.142397384 0.112980811 0.16239506 0.123027513 0.080782787 0.103619069 0.078757289 0.083436281 0.099094657 0.060125828 0.045672501
Leu-Val 0.609696328 0.723789942 0.458122205 1.084712915 0.542165616 0.526712411 0.588951445 0.518433534 0.378787518 0.395277292 0.326947089 0.353795445 0.500825692 0.599944461 0.312847984 0.581154186 0.537615763 0.284163712 0.396873023 0.278609069 0.217503285 0.200881065 0.380342811 0.121106997
L-Glutathione (reduced) 6.664890067 4.730390184 3.206020392 2.924799888 2.125209403 2.415610019 3.137282139 2.317017512 2.413494242 3.33382792 2.19463578 1.608779861 1.603305058 1.250617317 1.305071519 0.951578866 1.620262952 1.068262926 1.835354675 1.788553826 1.300376316 1.35650417 1.543137308 0.374949454
5-chloro-1-isopropyl-2-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-benzimidazole 0.64578176 0.390455563 0.405602598 0.403093921 0.306481623 0.488925882 0.517381799 0.506544252 0.472453789 0.60519749 0.441654762 0.337764363 0.329955011 0.258829174 0.277415552 0.179648705 0.327713707 0.273913815 0.367127961 0.42515171 0.340863485 0.35052718 0.38159976 0.118497486
asn-val 0.811124781 1.277805637 0.617097138 0.804357649 0.363997069 0.296441138 0.773990785 0.322876871 0.21085914 0.311606219 0.245192443 0.198051573 0.155439895 0.168753774 0.08817574 0.209565904 0.190198603 0.067436763 0.17169266 0.087925393 0.059196589 0.068280768 0.139663338 0.019261996
Gamma-Glutamylcysteine 0.048737097 0.097902787 0.056383994 0.053781667 0.057997293 0.042739413 0.079224459 0.061999458 0.04279286 0.046176698 0.05202341 0.042584481 0.022313748 0.038487485 0.032921724 0.028133124 0.036747984 0.016302091 0.064928041 0.045682021 0.03491947 0.026453169 0.046227194 0.015003386
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 0.811011477 1.277627142 0.617010936 0.801037933 0.365529491 0.295945455 0.770114847 0.32331058 0.210796752 0.310219498 0.245158192 0.197955228 0.154732621 0.168482216 0.088177016 0.209630615 0.189902454 0.06741293 0.171622682 0.087893271 0.05918832 0.06827123 0.139638426 0.019259305
Threonylserine 0.134201774 0.236315034 0.136977128 0.109644518 0.090478019 0.070573286 0.040805964 0.024522078 0.026877409 0.037698792 0.04724499 0.020949017 0.047947459 0.042340202 0.030484993 0.035329825 0.048872216 0.040911203 0.014714385 0.007379046 0.003242856 0.007164205 0.016426682 0.002247535
D-Galactosyl-3-N-acetyl-beta-D-galactosamine 0.021803483 0.024798507 0.013754764 0.023544027 0.009082254 0.005602772 0.019440832 0.013031207 0.007492267 0.016197179 0.006157709 0.008423032 0.007967991 0.008503259 0.004153993 0.006330687 0.006088567 0.005938492 0.008188479 0.003431174 0.002802095 0.00291306 0.007914196 0.001189488
Inosinic acid 3.787197962 1.287881947 0.052945008 2.036343828 0.033836539 0.004206046 0.844756966 0.018893025 0.008693413 0.122690199 0.022726399 0.006459999 0.091685088 0.014658135 0.006228644 0.007560382 0.00727859 0.004985221 0.025094227 0.016224032 0.01306767 0.008585439 0.00833408 0.003615882
tetrahomomethionine 0.046048203 0.042954062 0.043522213 0.009251343 0.007609246 0.085064908 0.064158079 0.102778752 0.113545341 0.006538753 0.088670979 0.085725507 0.012493922 0.12047559 0.007927974 0.008053352 0.007516117 0.007345606 0.00644046 0.092373583 0.006991852 0.006335923 0.072522017 0.007211858
AMPA 0.047449266 0.059477365 0.020754688 0.021540249 0.027171388 0.007968837 0.013910876 0.00455266 0.00638725 0.050362051 0.007046046 0.004913242 0.003582047 0.008038657 0.003389656 0.00689438 0.005577608 0.00601605 0.004033253 0.002124788 0.002159673 0.001865826 0.002362813 0.002051389
ser-gln 0.091747633 0.017094023 0.009887257 0.066087265 0.008481447 0.016973247 0.037621087 0.005143343 0.007501412 0.009551599 0.006157903 0.007350154 0.016316932 0.009681379 0.004916757 0.008868993 0.008151944 0.014057955 0.003074791 0.001808841 0.001682727 0.008632746 0.00464332 0.001610634
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid 0.044237113 0.040027104 0.034501474 0.073162282 0.034574005 0.044183151 0.04880359 0.041608563 0.027956699 0.027223329 0.028854153 0.021482826 0.036257875 0.026007599 0.017466025 0.039964828 0.033824816 0.021108314 0.037023352 0.026476222 0.018237112 0.024400131 0.039765193 0.004834571
Hydroxymethylphosphonate 1.397793691 1.185733017 0.604967003 1.572050083 0.607436773 0.566596102 0.972050908 0.801893769 0.564146293 0.583557285 0.583956292 0.529485749 0.627573398 0.568328165 0.329647371 0.647911657 0.527385499 0.276686946 0.470547117 0.297115386 0.047891346 0.296186118 0.475525719 0.118649293
N5-(L-1-Carboxyethyl)-L-ornithine 0.207922792 0.084272502 0.036772102 0.187340265 0.056051428 0.043020211 0.06636866 0.039300564 0.039874924 0.039663028 0.031783204 0.017931278 0.045192896 0.02855767 0.017461501 0.057940701 0.038003251 0.023204984 0.031192766 0.013733371 0.010221499 0.015406603 0.018636715 0.004069792
D-myo-Inositol1_2-cyclicphosphate 1.248130813 1.109241505 0.925400856 1.555484682 0.844812684 0.810459372 1.196139636 1.072949163 0.865706884 0.865948759 0.812670171 0.770877104 0.770536437 0.739437476 0.590064424 0.708411831 0.823462501 0.56625241 0.705004467 0.471842164 0.444580104 0.48870163 0.801576097 0.348136882
2-(carboxymethoxy)-4-methoxybenzoic acid 0.51673321 0.457941724 0.453868234 0.636779111 0.488278931 0.566207848 0.603188648 0.688739126 0.620731239 0.631055889 0.634799103 0.583784116 0.67630704 0.550942761 0.520600637 0.518706808 0.570720976 0.567303624 0.552222249 0.454774165 0.533052764 0.534683564 0.648132468 0.552416496
3,4-Diaminopyridine 2.590502147 2.022983586 1.564390465 3.538455642 1.249009247 1.517233135 1.704382933 0.968778581 1.156341603 0.971680535 1.044180879 0.703288215 1.805085626 1.593631818 0.787788086 1.752436057 1.402734176 0.989945812 0.975130723 0.688392675 0.667199152 0.781016977 0.947959349 0.634664686
Estratetraenol;1_3_5(10)_16-ESTRATETRAEN-3-OL 1.663651242 0.977296544 1.707430047 2.208683618 1.437864429 2.335934481 1.791596863 2.412463374 2.269799123 2.10587925 1.960096399 2.241988868 2.189429275 2.468730499 2.104989729 2.605800001 2.330198197 2.291943294 1.93170566 2.049525298 1.960079423 1.987131651 2.257323516 1.925571305
ser-asp 0.071762619 0.050271432 0.029138701 0.046594511 0.019807684 0.022852966 0.02928422 0.009854522 0.013274754 0.016506474 0.010207649 0.010063585 0.013800178 0.007017794 0.007902924 0.010037166 0.019830134 0.007084321 0.008874144 0.003016908 0.002510709 0.003657155 0.006540905 0.002278806
sn-glycero-3-Phosphocholine 308.4305532 372.1183369 265.2655038 353.0070296 246.8634129 169.7610925 110.4737223 66.98908835 55.10332507 79.4273794 68.13280353 45.83748572 130.2413053 111.7442005 67.75142171 116.9079871 104.9715536 55.53748442 34.64718775 31.55761097 13.02024327 17.86425005 45.57721727 3.210895521
thr-arg 0.518458616 0.413200583 0.25724066 0.819093022 0.209738326 0.2218439 0.158638261 0.085833662 0.116842931 0.123287078 0.114539461 0.082868905 0.209312815 0.222954082 0.158972009 0.297514361 0.245801706 0.095234882 0.030121585 0.017590001 0.02437292 0.021451636 0.038997392 0.011171173
lys-leu 2.427727825 3.434185802 2.160615569 3.71320721 2.078698603 2.130000042 2.678077406 1.892778549 1.329997764 1.39336041 1.464272957 1.255878671 1.932991347 2.002889661 1.216346658 1.99195771 1.893621095 0.961060273 1.229656094 0.784174427 0.660825436 0.722527998 1.315542367 0.272475977
val-arg 0.454828446 0.366061838 0.506308565 0.679472442 0.295182418 0.449817996 0.154221904 0.11146816 0.152263275 0.165817842 0.191878492 0.10796429 0.379262367 0.439235084 0.259986223 0.488103221 0.392525442 0.219123424 0.085472312 0.037477388 0.024270902 0.05468959 0.08342659 0.009519586
(2R_3S)-2_3-Dimethylmalate 0.014435938 0.010730748 0.005062709 0.023856527 0.006290694 0.003301616 0.008650949 0.008111252 0.004587411 0.005645141 0.006566543 0.004419508 0.013621232 0.007185261 0.002575165 0.008602774 0.004924907 0.00362969 0.005268438 0.002416098 0.002392921 0.002878954 0.005349127 0.002007801
NP-003469 6.425596112 4.993629871 3.258940006 7.422658749 3.403429173 3.160722789 4.974580866 4.619514216 3.354921407 3.628111908 3.458072862 3.243478769 3.901145863 3.520031564 2.109446664 3.78247747 3.193418219 1.811783353 3.004102556 1.704489506 1.513837806 2.035625827 3.025937181 0.962304986
1-Deoxy-D-altro-heptulose7-phosphate 15.51162469 11.29643432 6.047919115 17.41987624 5.919327077 5.376661149 10.82150578 9.017243078 6.15712546 6.855274468 6.163689598 5.844562934 6.261592203 5.782056751 3.294549667 6.462492364 5.609484339 3.054787716 5.192742122 3.053045712 2.483916586 3.507879808 5.539923481 1.444698618
2-(4-chlorophenyl)-4-(methylthio)-6-(2-thienyl)pyrimidine 0.839894683 0.743244079 0.729289235 0.945097281 0.685746549 0.769713725 0.841575515 0.865395282 0.763157103 0.817095465 0.800159568 0.722801833 0.998060547 0.798410627 0.702562943 0.80077059 0.754291349 0.647555022 0.67973113 0.532380659 0.572555031 0.619511886 0.794110584 0.438046493
N3,N4-Dimethyl-L-arginine 6.968917093 3.239150447 2.963045445 7.562890168 2.346278804 2.518607168 1.664999126 0.932180208 0.821109926 0.85905325 0.46405096 0.61691888 4.390318655 1.968060244 1.281069721 3.610799537 2.788938052 0.930593258 0.623086641 0.315020737 0.216759504 0.528301026 0.669108198 0.143271954
(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaenoyloxy]-3-(octadecyloxy)-2-propanyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate 0.000242521 0.000191254 0.000189914 0.000220163 0.000161794 0.000201665 0.001107902 0.000534398 0.000764021 0.00080921 0.000879432 0.000751943 0.000261047 0.000357445 0.000178225 0.000302148 0.000185699 0.000173246 0.000370893 0.00072649 0.000466712 0.000717098 0.00087315 0.000385275
1-Amino-1-deoxy-scyllo-inositol4-phosphate 0.001641374 0.002761465 0.001704931 0.002277508 0.00189263 0.001068115 0.001481357 0.000754717 0.001012336 0.001253551 0.002038272 0.000654881 0.001630913 0.001916509 0.001651367 0.001603923 0.000816783 0.000936156 0.001209176 0.000515791 0.000661486 0.000461081 0.000993902 0.000440358
gamma-Glu-gln 0.003602043 0.006953835 0.00426322 0.006020332 0.003736281 0.004569047 0.010897826 0.006343164 0.004479263 0.003462354 0.005714441 0.005279854 0.003102065 0.004785353 0.002585192 0.002451632 0.003249116 0.003126093 0.005325964 0.003219153 0.002532887 0.002465154 0.004467636 0.00281037
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
H3HP-DO3A 0.009398283 0.008588266 0.019039231 0.012381843 0.021747667 0.008840242 0.012304751 0.013021358 0.02037048 0.020149082 0.021477532 0.024587001 0.022467467 0.028049772 0.040907633 0.026593435 0.018272494 0.051066368 0.022322116 0.035563461 0.048025436 0.033034677 0.010519806 0.075147638
2-(ethylthio)-6-methyl-5-(2-methylallyl)pyrimidin-4-ol 0.070680452 0.075040291 0.101289738 0.076057629 0.106822107 0.105014266 0.072512614 0.078957321 0.105992743 0.106515094 0.111969053 0.107780758 0.154861861 0.128616664 0.186620049 0.118057732 0.140171603 0.213928847 0.117220638 0.147367259 0.196060415 0.144428803 0.128652144 0.273216421
3,4,3'-Tri-O-methylellagic acid 0.009536886 0.006151404 0.011235185 0.007450539 0.005930151 0.009606039 0.008827792 0.007132466 0.011683953 0.003999871 0.010347565 0.004786317 0.017253044 0.010694704 0.015500529 0.009498545 0.010065418 0.013321809 0.013293261 0.013678229 0.004606444 0.002338215 0.010316673 0.01293923
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 0.014256659 0.014066717 0.012066636 0.00850744 0.006064493 0.009778802 0.008196347 0.005673393 0.004790377 0.007056972 0.006242673 0.003778255 0.005928949 0.005817886 0.004661934 0.005322099 0.00561339 0.004434647 0.00486656 0.003905115 0.003163612 0.002449232 0.00450755 0.003371404
L-Carnitinamide 1.050371976 1.352921352 1.047650311 1.52008963 1.077579901 1.165036047 1.224418476 0.920374378 0.6511731 0.698497164 0.670542155 0.634710204 0.930765638 0.951897018 0.65444136 0.944285405 0.891142895 0.510286982 0.695867413 0.443166247 0.330498365 0.391443462 0.616429799 0.153640096
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 0.011681252 0.008993758 0.007333248 0.012069861 0.00465547 0.006328482 0.008893588 0.004315447 0.004257177 0.005752221 0.004797578 0.003012555 0.003862107 0.004720094 0.003526756 0.001916572 0.002031664 0.001570697 0.000802808 0.000724144 0.000799849 0.000873953 0.002364663 0.000883154
L-Lysine 1.02912715 0.661329217 0.566737416 1.10018668 0.459844388 0.494702829 0.492977523 0.33012013 0.367146436 0.404541755 0.27599791 0.245203433 0.526078664 0.42890336 0.393694974 0.565620652 0.425574604 0.251499192 0.248735037 0.154402619 0.129541732 0.24569636 0.236547527 0.096290139
Anserine 0.203746741 0.281819614 0.157857262 0.31418655 0.143048771 0.15186947 0.286984226 0.139037494 0.098152195 0.100439675 0.10577425 0.09239028 0.104086735 0.089094154 0.071996181 0.092757322 0.100873088 0.051070212 0.077297098 0.047132486 0.037149318 0.042288885 0.074594474 0.010498124
Griseofulvin 0.00786505 0.003307829 0.003075652 0.006211164 0.002216412 0.002456431 0.003544 0.001880367 0.00199708 0.002550032 0.002120194 0.001708558 0.003611938 0.00217771 0.001833583 0.001897692 0.002162261 0.001280623 0.001634615 0.001308791 0.00074848 0.001365557 0.001822561 0.000314298
Carnosine 0.626882573 0.250037941 0.149102783 0.586258479 0.124750594 0.118061309 0.248427093 0.100838763 0.092766747 0.10003723 0.089415655 0.071397651 0.16819494 0.096473115 0.063559739 0.092042572 0.079865628 0.052858985 0.061611268 0.037378511 0.026696757 0.047973398 0.06321457 0.020259927
UDP-N-acetyl-D-mannosamine 0.001510003 0.000830527 0.000594359 0.001067714 0.000384655 0.000257341 0.000538575 0.000270309 0.000252772 0.000627444 0.00015966 0.000391429 0.000760304 0.000767784 0.000472527 0.000392497 0.000678796 0.000981769 0.000159726 0.000366657 0.000194668 0.000571123 0.000503536 0.000122332
N6,N6-Dimethyllysine 0.03572406 0.013174828 0.006114139 0.032115121 0.00548998 0.004446291 0.007441063 0.005329159 0.005028783 0.006637159 0.002906301 0.003139217 0.005144367 0.00422171 0.004019334 0.013311013 0.005507025 0.004065341 0.003360601 0.00126143 0.001437531 0.003838927 0.00287166 0.000414984
gamma-L-Glutamylputrescine 0.013193685 0.011448597 0.006108561 0.007044254 0.004651354 0.002807366 0.003492024 0.004116006 0.010558636 0.010300634 0.002839399 0.002147087 0.004635048 0.001334414 0.003007262 0.003926106 0.003946027 0.002847406 0.001094299 0.001114685 0.002404622 0.009322712 0.002356117 0.000488656
D-(-)-Aspartic acid 0.041352777 0.040620815 0.086531232 0.045495276 0.045387051 0.033895931 0.133572858 0.083439551 0.077282597 0.106207397 0.153089691 0.066246403 0.048838589 0.033569068 0.022554841 0.098588294 0.028216594 0.021740196 0.064208789 0.048107027 0.044668461 0.055977602 0.060925655 0.057038733
1-Amino-1-deoxy-scyllo-inositol 0.000511547 0.000175104 0.000181762 0.000509401 0.000363994 0.003594906 0.001745739 0.000334675 0.000235982 0.03678402 0.000116476 0.000160856 0.000337846 0.008728939 0.001188605 0.000456225 0.000392536 0.000496241 0.000498794 0.000260439 0.00024763 0.000157198 0.0005192 0.000349366
Maleamate 0.012932364 0.005953321 0.011711002 0.004723765 0.002229104 0.00528814 0.019048554 0.034041415 0.011154408 0.017549187 0.011006798 0.025171883 0.00509116 0.0042822 0.003926337 0.008399097 0.003886727 0.000780553 0.006509739 0.00712488 0.007737227 0.004726683 0.013186312 0.000863316
D-Arginine 4.93661828 4.797541174 3.78164717 6.745462564 4.541025763 4.065864783 4.49338418 3.462196381 3.332616391 3.460718171 3.36700796 3.078567099 4.457025708 4.800831628 3.516593018 4.989448158 3.451911646 2.348756924 3.04501079 1.402450073 0.962541469 2.117202382 2.75199857 1.017929565
D-Glutamate 0.006475189 0.005971131 0.003502327 0.007073141 0.001873832 0.007138778 0.012756303 0.008721565 0.006669821 0.013499264 0.006132076 0.006443518 0.002480523 0.005625092 0.003039256 0.004324911 0.00344543 0.000897732 0.006398863 0.005397409 0.004240073 0.004373655 0.006181182 0.001295567
HEPTACHLOR 0.000823406 0.000891765 0.000705326 0.000794009 0.000596746 0.000558539 0.001032134 0.000515101 0.00051155 0.000499029 0.000562194 0.000538227 0.00040235 0.00042796 0.000283987 0.000347629 0.000331295 0.000162653 0.000415587 0.000362357 0.000211834 0.000163831 0.000401691 0.000164054
Arg-Glu 0.010806322 0.009332877 0.007975941 0.016974546 0.004462984 0.005685465 0.005446549 0.001692882 0.0039193 0.00329954 0.005293687 0.003678246 0.006100522 0.006570421 0.005764332 0.007228398 0.005743632 0.003482977 0.001191124 0.001125437 0.000255888 0.001230057 0.002345139 0.000167807
Pyrovalerone 0.419392897 0.149207771 0.076840178 0.338656871 0.069933111 0.07414801 0.102332641 0.054020415 0.053989698 0.058347192 0.037983413 0.036807325 0.122642466 0.06560791 0.057442638 0.097895546 0.065577626 0.039544626 0.035636941 0.022933628 0.019622366 0.038294872 0.0364214 0.011918534
Homoanserine 0.018859965 0.022468162 0.014192133 0.031641626 0.014094796 0.015512787 0.019797718 0.012367425 0.00892662 0.009073714 0.008873537 0.008476966 0.010967266 0.009750764 0.008080999 0.010680404 0.012087942 0.006093686 0.007805983 0.004918251 0.004241455 0.004984843 0.008445226 0.000969769
Corraton 0.009488064 0.008874586 0.005558224 0.016151256 0.001884764 0.003220659 0.004242527 0.002430572 0.001178848 0.002640243 0.000651406 0.000999987 0.003599135 0.002377828 0.001269454 0.001635568 0.001522802 0.000742604 0.000709907 0.000476308 0.000232913 0.000421884 0.000944962 0.000130568
Gly-Arg 0.018826935 0.014081367 0.015219969 0.031727596 0.009468295 0.010477404 0.01133161 0.004345318 0.006556138 0.008126048 0.007284837 0.005269702 0.00900914 0.009751878 0.010456435 0.008753989 0.015140392 0.006045724 0.002682823 0.001475016 0.001316044 0.002886558 0.004598204 0.001254849
ser-arg 0.035134511 0.027748206 0.02060719 0.043484808 0.011684493 0.013259329 0.010957132 0.005011911 0.006909262 0.008508306 0.005615634 0.003929276 0.010707509 0.011004563 0.009274558 0.011248278 0.014372527 0.006404843 0.002381684 0.001429148 0.000565599 0.00266191 0.002861165 0.000435615
Cystathionine 0.011236561 0.016783789 0.013581105 0.020003442 0.018207264 0.02095401 0.024489317 0.026214646 0.017697731 0.018531535 0.016360847 0.020896446 0.01640466 0.020127516 0.012434045 0.016868658 0.016331283 0.01300239 0.01624998 0.011635724 0.010829288 0.009762232 0.007179055 0.00739633
3-(Pyrazol-1-yl)-L-alanine 1.24429437 1.178827056 1.216188198 1.709746867 1.145980094 1.060175223 0.977285124 0.485530022 0.725644567 0.746694665 0.65960636 0.603502035 1.037866237 1.105639016 0.778709362 1.208543637 0.930948503 0.508953202 0.550633105 0.299724163 0.230935268 0.413725213 0.518687706 0.203895585
LYSINOALANINE, (S,R)- 0.003159966 0.002986789 0.002341406 0.004359548 0.000959908 0.001328052 0.001368253 0.000425824 0.001595126 0.001780213 0.000828281 0.000371771 0.002075578 0.001171794 0.000772502 0.000848675 0.001371931 0.000810908 0.000183798 0.000178154 0.000206801 0.000944844 0.000161054 0.000214366
3-Hydroxydetomidine 0.341940136 0.355352064 0.273254427 0.401892223 0.309839911 0.266741271 0.297092818 0.286427952 0.281790318 0.322640242 0.257118317 0.294039996 0.231811794 0.334291214 0.252184166 0.29325362 0.294374447 0.236114967 0.277278792 0.102995536 0.268918458 0.247113607 0.258989127 0.222408449
N6,N6,N6-Trimethyl-L-lysine 0.164089239 0.074955926 0.055955403 0.241210078 0.042332197 0.038504793 0.090149518 0.046484357 0.039298492 0.03575366 0.035373196 0.030315766 0.08570538 0.125552627 0.12453551 0.357215408 0.128287347 0.053076863 0.03932287 0.022485249 0.024081238 0.045538126 0.039613671 0.021517916
Glucose 1-phosphate 0.085145521 0.084540217 0.071814541 0.097686129 0.077995808 0.075880508 0.082294217 0.078994457 0.068347424 0.075284749 0.06629466 0.067730618 0.073520577 0.076810363 0.066884674 0.07293421 0.070496558 0.054022235 0.059963788 0.041305036 0.028624446 0.051188701 0.064236962 0.035209209
O-Phosphorylethanolamine 0.059064172 0.062094742 0.053190573 0.058788293 0.037112607 0.042487882 0.035695635 0.028984455 0.023262036 0.025896366 0.023037252 0.02087431 0.044509336 0.044534159 0.043546516 0.041626581 0.049212297 0.035620769 0.021789975 0.015820384 0.011894567 0.017694363 0.018656356 0.009986424
Procollagen5-(D-galactosyloxy)-L-lysine 0.006277005 0.005059635 0.004230284 0.006351273 0.003548722 0.004932904 0.002170175 0.001761272 0.001778896 0.001820648 0.001552588 0.0012065 0.003907848 0.003005201 0.003378337 0.003887655 0.003762539 0.002576735 0.00144857 0.0003996 0.000649403 0.000989973 0.001078061 0.000372611
1,3-Bis(tetradecanoyloxy)-2-propanyl (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoate 0.002140497 0.000999278 0.000823223 0.000731698 0.000746551 0.001432505 0.000737391 0.000698145 0.004306884 0.000783724 0.000912723 0.000925139 0.001171696 0.000935572 0.000877927 0.000751807 0.000702653 0.001085459 0.000943851 0.000618392 0.000802632 0.000628437 0.00077505 0.000883381
1,3-Bis[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate 0.008524086 0.002874405 0.001801696 0.002534092 0.001440006 0.002458496 0.001449042 0.002774083 0.002136864 0.002126889 0.001547915 0.001209751 0.002199051 0.002637876 0.001655274 0.000854796 0.002207396 0.001734684 0.001534627 0.001471542 0.00266887 0.001287409 0.002439467 0.002885743
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Standardized name Formula Exact mass Super class Main class Sub class
Bis(2-ethylhexyl)adipate Diethylhexyl adipate C22H42O4 370.3083 Fatty Acyls Fatty acids Fatty esters
Tetradecanedioicacid Tetradecanedioic acid C14H26O4 258.1831 Fatty Acyls Fatty acids Dicarboxylic acids
dilauroyl peroxide -
3-{5-[(2S)-2-Amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N,N,N-trimethyl-1-propanaminium -
DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2] DG 18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0* Glycerolipids Diradylglycerols DAG
Glycerol phenylbutyrate -
DROMOSTANOLONE TETRAHYDROPYRANYL ETHER -
Propyl (9E)-12-hydroxy-9-octadecenoate -
1-Palmitoyl-2-oleoyl-sn-glycerol -
1,4-Anhydro-6-O-dodecanoyl-2,3-bis-O-(2-hydroxyethyl)-D-glucitol -
[FA(20:4)]5Z_8Z_11Z_14Z-eicosatetraenoicacid -
MFCD00133175 -
11-cis-Retinol 11-cis-Retinol C20H30O 286.2297 Prenol Lipids Isoprenoids Retinoids
Oxibendazole -
XJ6642800 -
2,4-dihydroxyheptadec-16-ynyl acetate -
[FA(20:0)]11Z-eicosenoicacid cis-Gondoic acid C20H38O2 310.2872 Fatty Acyls Fatty acids Unsaturated FA
(9Z)-Tetradecenoicacid Myristoleic acid C14H26O2 226.1933 Fatty Acyls Fatty acids Unsaturated FA
KJ9800000 -
2-Arachidonoylglycerol MG 20:4 C23H38O4 378.2770 Glycerolipids Monoradylglycerols MG
[FA(18:2)]9Z_11E-octadecadienoicacid -
Methyl 5-hydroxybenzimidazolecarbamate -
10-Undecenoic acid 10-Hendecenoic acid C11H20O2 184.1463 Fatty Acyls Fatty acids Unsaturated FA
Butyl isothiocyanate -
persin -
2,5,5,8a-Tetramethyl-3,5,6,8a-tetrahydro-2H-chromen-3-ol -
4-Acetamido-2-amino-6-nitrotoluene -
[ST(2:0)]5alpha-cholesta-8_24-dien-3beta-ol -
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate -
2-Hydroxyethyl 12-hydroxyoctadecanoate -
16-Heptadecyne-1,2,4-triol -
Civetone -
Methyl 11-(6-oxabicyclo[3.1.0]hex-2-yl)undecanoate -
3,4-Dihydrocadalene 3,4-Dihydrocadalene C15H20 200.1565 Prenol Lipids Isoprenoids C15 isoprenoids
4-(β-D-Glucopyranosyloxy)-2,5-dimethyl-3(2H)-furanone -
5,6-Bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-2-naphthalenol -
hydroprene Hydroprene C17H30O2 266.2246 Prenol Lipids Isoprenoids C15 isoprenoids
DOG -
(Z,E)-9,12-Tetradecadienyl acetate -
L-Histidinol L-Histidinol C6H11N3O 141.0902 Organic nitrogen compounds Amines Aralkylamines
Rishitin Rishitin C14H22O2 222.1620 Organic oxygen compounds Alcohols and polyols 1,2-diols
YD4593000 -
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone -
4-Octylphenol 4-Octylphenol C14H22O 206.1671 Benzenoids Phenols Other phenols
2-[(5Z)-5-tetradecenyl]cyclobutanone -
8-methylthiooctanaldoxime 8-Methylthiooctanaldoxime C9H19NOS 189.1187 Organic nitrogen compounds Organonitrogen compounds Oximes
Gingerdione -
(4E)-2-Oxohexenoicacid 2-Oxo-4E-hexenoic acid C6H8O3 128.0473 Fatty Acyls Fatty acids Oxo FA
3-oxopalmitic acid -
[ST(2:0)](5Z_7E)-(3S)-9_10-seco-5_7_10(19)-cholestatriene-3_25-diol -
LINALYL BUTYRATE -
2-Oxooctadecanoicacid 2-Oxo-octadecanoic acid C18H34O3 298.2508 Fatty Acyls Octadecanoids Other Octadecanoids
Capsidiol -
(-)-Borneol Borneol C10H18O 154.1358 Prenol Lipids Isoprenoids C10 isoprenoids
3-Oxotetradecanoic acid 3-Oxotetradecanoic acid C14H26O3 242.1882 Fatty Acyls Fatty acids Oxo FA
7-Methyl-2,6,9,12-tetraoxahexadecane -
L-Octanoylcarnitine CAR 8:0 C15H29NO4 287.2097 Fatty Acyls Fatty esters Acyl carnitines
2-(4-Nonylphenoxy)ethanol -
[6]-Gingerol Gingerol C17H26O4 294.1831 Benzenoids Phenols Other phenols
MFCD10567365 -
3-BHA -
3-hydroxyoctanoylcarnitine CAR 8:0;OH C15H29NO5 303.2046 Fatty Acyls Fatty esters Acyl carnitines
Decylubiquinol 6-Decylubiquinol C19H32O4 324.2301 Prenol Lipids Quinones and hydroquinones Ubiquinones
Geosmin Geosmin C12H22O 182.1671 Prenol Lipids Isoprenoids C15 isoprenoids
Pimilprost -
MFCD00130070 -
(9E)-11-Hydroxy-9-tridecenoic acid -
[FA(18:4)]6Z_9Z_12Z_15Z-octadecatetraenoicacid -
Allylcyclohexane -
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone -
3-Methoxy-4-hydroxyphenylethyleneglycol Vanylglycol C9H12O4 184.0736 Benzenoids Phenols Methoxyphenols
{4-Ethyl-6-[(3E)-2-ethyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl}acetic acid -
(6Z)-Octadecenoicacid 6-Octadecylenic acid C18H34O2 282.2559 Fatty Acyls Fatty acids Unsaturated FA
1-Oleoyl-rac-glycerol -
2,4,5-Trimethyl-1,3-thiazole -
(+/-)-6-Hydroxy-3-oxo-alpha-ionol -
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid -
[FA(18:1)]9Z-Octadecen-12-ynoicacid -
1,2-Dideoxy-3-C-methyl-1-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)pentitol -
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid -
undecenal -
(5Z_9E_14Z)-(8xi_11R_12S)-11_12-Epoxy-8-hydroxyicosa-5_9_14-trienoicacid -
3,4-Dimethyl-5-pentyl-2-furanpropanoic acid -
3alpha_11beta-Dihydroxy-5alpha-androstane-17-one -
cis-3-Hexenyl Pyruvate -
Dihydrojasmone Dihydrojasmone C11H18O 166.1358 Organic oxygen compounds Carbonyl compounds Cyclic ketones
NP-002322 -
prenylquinone -
SL3675000 -
NP-008952 -
Azelaicacid Azelaic acid C9H16O4 188.1049 Fatty Acyls Fatty acids Dicarboxylic acids
n-Amylbenzene -
p-Xylene p-Xylene C8H10 106.0782 Benzenoids Benzenes Other benzenes
Arenediol -
GU6490000 -
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid -
CU5774000 -
Cuminaldehyde Cuminaldehyde C10H12O 148.0888 Prenol Lipids Isoprenoids C10 isoprenoids
GW7340000 -
ibufenac -
(10S)-Juvenile hormone III diol -
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one -
2-Acetyl-3a,4-dimethyl-1,3a,4,6,7,7a-hexahydro-5H-inden-5-one -
2_3_5-Trihydroxytoluene -
dihydropyranone -
4-Hydroxy-2-butynal 4-Hydroxybut-2-ynal C4H4O2 84.0211 Organic oxygen compounds Organooxygen compounds Carbonyl compounds
Levamisole Levamisole C11H12N2S 204.0721 Alkaloids Histidine alkaloids Imidazole alkaloids
Palmitoleicacid Palmitoleic acid C16H30O2 254.2246 Fatty Acyls Fatty acids Unsaturated FA
Phenethyl isothiocyanate -
3-[(3-Hydroxyheptanoyl)oxy]-4-(trimethylammonio)butanoate -
Cyclohexanecarboxylic acid Cyclohexanecarboxylic acid C7H12O2 128.0837 Organic acids Carboxylic acids Carboxylic acids
N-acetyl-DL-cysteine N-Acetylcysteine C5H9NO3S 163.0303 Organic acids Amino acids and peptides Amino acids
1-Phenyl-2-hexanone -
3-Oxododecanoicacid 3-Oxododecanoic acid C12H22O3 214.1569 Fatty Acyls Fatty acids Oxo FA
2,3-Dinor-6-keto-PGF1? -
methyl 3,5-ditert-butyl-4-hydroxybenzoate -
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20,20-Pentahydroxy-6,8,10,14-icosatetraenoic acid -
2,5-Dimethyl-4-ethoxy-3(2H)-furanone -
4-(Heptyloxy)benzoic acid -
chavicol -
Ethyl3-oxohexanoate Ethyl 3-oxohexanoate C8H14O3 158.0943 Organic acids Beta-keto acids Beta-keto acids
Mesitol -
N_N-Dimethylsphing-4-enine -
Valerophenone;1-phenylpentan-1-one -
Dimethylaminopropionylphenothiazine -
Xanthoxin;Methoxsalen -
2,6-Dimethoxy-4-propylphenol -
2-Phenyl-4-pentenal -
Allyl cyclohexylacetate -
MFCD00051313 -
(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 -
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one -
2-Oxovalericacid -
7-oxoheptanoate -
butyrin -
(R)-Pantolactone Pantolactone C6H10O3 130.0630 Organoheterocyclic compounds Lactones Gamma butyrolactones
zinniol -
(R)-2-Methylimino-1-phenylpropan-1-ol (R)-2-Methylimino-1-phenylpropan-1-ol C10H13NO 163.0997 Benzenoids Benzenes Phenylpropanes
Botrydial Botrydial C17H26O5 310.1780 Prenol Lipids Isoprenoids C15 isoprenoids
Phenol Phenol C6H6O 94.0419 Polyketides Phenolic acids Phenolic acids
(4S)-4-[(2E,4Z)-2,4-Decadienoyloxy]-4-(trimethylammonio)butanoate -
syringol -
Nonane-4_6-dione -
Sulcatone Sulcatone C8H14O 126.1045 Organic oxygen compounds Carbonyl compounds Ketones
3,4-Methylenesebacic acid -
Acetyllycopsamine -
Methyl vinyl ketone -
3-(Isothiocyanatomethyl)-1H-indole -
3-Butyn-1-al 3-Butyn-1-al C4H4O 68.0262 Organic oxygen compounds Organooxygen compounds Carbonyl compounds
1_3_5-trimethoxybenzene -
Benzonitrile Benzonitrile C7H5N 103.0422 Benzenoids Benzenes Other benzenes
Sedanolide -
2-(2-Carboxyethyl)-4-methyl-5-pentyl-3-furoic acid -
[Similar to: 2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid; ΔMass: 38.1006 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol -
2-Phenylethanol 2-Phenylethanol C8H10O 122.0732 Benzenoids Benzenes Other benzenes
ionene -
N-acetyl(phenyl)cysteine -
4-Octyl-1,3-cyclopentanedione -
(R)-Lactaldehyde -
1,3,7-Octanetriol 1,3,7-Octanetriol C8H18O3 162.1256 Fatty Acyls Fatty alcohols Fatty alcohols
Heptenal -
13(S)-HOTrE 13S-HOTrE C18H30O3 294.2195 Fatty Acyls Octadecanoids HOTrEs
[Similar to: 2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid; ΔMass: 55.1355 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
Tiglylcarnitine CAR 4:1;2Me C12H21NO4 243.1471 Fatty Acyls Fatty esters Acyl carnitines
(+/-)-6-Hydroxy-3-oxo-alpha-ionone -
Anisole Anisole C7H8O 108.0575 Polyketides Phenolic acids Phenolic acids
Benzyl(2R_3S)-2-methyl-3-hydroxybutanoate -
n-heptanoic acid Heptylic acid C7H14O2 130.0994 Fatty Acyls Fatty acids Saturated FA
Stiripentol -
3,4,5-trimethoxyhydrocinnamic acid -
Ethyl furfuryl ether -
3-Methylcatechol;3-Methyl-1_2-benzenediol -
2-Methyl-6-oxohepta-2_4-dienal -
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid -
1-(3_4-dimethoxylphenyl)ethane-1_2-diol -
7-deoxyloganetin -
Ethylvanillin propylene glycol acetal -
Coniferylalcohol Coniferyl alcohol C10H12O3 180.0786 Polyketides Phenylpropanoids Cinnamic acids
Phenazone -
3,4-Dihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate -
5-Valerolactone 5-Valerolactone C5H8O2 100.0524 Organoheterocyclic compounds Delta valerolactones Delta valerolactones
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol -
cis-2-Carboxycyclohexyl-acetic acid cis-2-Carboxycyclohexyl-acetic acid C9H14O4 186.0892 Fatty Acyls Fatty acids Dicarboxylic acids
2-Methylfuran 2-Methylfuran C5H6O 82.0419 Organoheterocyclic compounds Heteroaromatic compounds Heteroaromatic compounds
3-Methylbut-2-enal 3-Methyl-2-butenal C5H8O 84.0575 Organic oxygen compounds Organooxygen compounds Carbonyl compounds
Cyprodenate -
2'_4'-Dihydroxyacetophenone -
4-Pentylaniline -
[FA(6:1)]2-hexenal -
Dihydrophaseicacid Dihydrophaseic acid C15H22O5 282.1467 Prenol Lipids Isoprenoids C15 isoprenoids
Styrene Styrene C8H8 104.0626 Polyketides Phenylpropanoids Cinnamic acids
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate -
pentamidine Pentamidine C19H24N4O2 340.1899 Benzenoids Phenols Phenol ethers
(+/-)-Camphoric acid -
O-adipoylcarnitine CAR DC6:0 C13H23NO6 289.1525 Fatty Acyls Fatty esters Acyl carnitines
5-Pentyl-2(5H)-furanone -
11-Nitro-1-undecene -
Catechol;1_2-Dihydroxybenzene -
MFCD00153469 -
Dibutyl malate -
Metanephrine L-Metanephrine C10H15NO3 197.1052 Benzenoids Phenols Methoxyphenols
4-Oxocyclohexanecarboxylate -
[FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid -
octinoxate -
2-mercapto-4,6-dimethylnicotinonitrile -
N-lauroylglycine N-Lauroylglycine C14H27NO3 257.1991 Organic acids Amino acids and peptides Amino acids
15-Keto prostaglandin F2α 15-Keto-PGF2alpha C20H32O5 352.2250 Fatty Acyls Eicosanoids Prostaglandins
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one -
Elaeokanine C Elaeokanine C C12H21NO2 211.1572 Alkaloids Alkaloids Other alkaloids
N-Butyryl-L-homoserinelactone N-Butyryl-L-homoserine lactone C8H13NO3 171.0895 Organic acids Amino acids and peptides Amino acids
2,4-OCTADIENAL (E,E)-2,4-Octadienal C8H12O 124.0888 Fatty Acyls Fatty aldehydes Fatty aldehydes
2-(4-Hydroxyphenyl)ethanol(Tyrosol) Tyrosol C8H10O2 138.0681 Benzenoids Phenols Other phenols
5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one -
glycidyl oleate -
3-Hydroxycyclohexanone -
3,5-Dimethyl-1-phenylpyrazole -
LQ1825000 -
N-Nonanoylglycine N-Nonanoylglycine C11H21NO3 215.1521 Organic acids Amino acids and peptides Amino acids
Tetramethylene sulfoxide -
methyprylon Methyprylon C10H17NO2 183.1259 Organoheterocyclic compounds Piperidinones Piperidinones
hexahomomethionine Hexahomomethionine C11H23NO2S 233.1450 Organic acids Amino acids and peptides Amino acids
Tropinone Tropinone C8H13NO 139.0997 Alkaloids Alkaloids Other alkaloids
N-Methylisopelletierine -
Caprolactam Epsilon-caprolactam C6H11NO 113.0841 Organoheterocyclic compounds Caprolactams Caprolactams
1_8-Diazacyclotetradecane-2_9-dione -
2,2'-[1,2-Propanediylbis(oxy)]diethanol -
6-Methyl-1H-benzimidazol-5-ol -
methionol -
3,6,9,12-tetraoxatridecan-1-ol -
ARECOLINE Arecoline C8H13NO2 155.0946 Alkaloids Alkaloids Other alkaloids
2-Hydroxyphenethylamine 2-Hydroxyphenethylamine C8H11NO 137.0841 Alkaloids Tyrosine alkaloids Phenylethylamines
Glucosylceramide (d18:1/24:1(15Z)) -
RI2735000 -
(R)-4-Dehydropantoate -
Hexanoylglycine Hexanoylglycine C8H15NO3 173.1052 Organic acids Amino acids and peptides Amino acids
1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) -
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1Z)-1-octadecen-1-yloxy]propyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate -
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) PG 18:0_18:1 C42H81O10P 776.5567 Glycerophospholipids Glycerophosphoglycerols PG
2-hydroxycaproicacid 2-Hydroxyhexanoic acid C6H12O3 132.0786 Fatty Acyls Fatty acids Hydroxy FA
PEG-4 -
2-(Methylthio)ethanol -
2_5-Dihydroxybenzaldehyde -
Melagatran -
(R)-Acetoin -
PEG n6 -
1-(1Z,9Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine -
[Similar to: PEG n5; ΔMass: 35.0157 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: PEG n5; ΔMass: 17.1508 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: PEG n7; ΔMass: 17.0262 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
DD9275000 -
N-Pentacosanoylglycine -
PEG n7 -
HO-dPEG8-OH -
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ΔMass: 38.0421 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
Octyl 6-O-[(4xi)-D-xylo-hexofuranosyl]-alpha-D-glucopyranoside -
PEG n10 -
PEG n11 -
Zonisamide Zonisamide C8H8N2O3S 212.0256 Benzenoids Benzenes Other benzenes
2-Mercaptoethanol -
(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime -
Nicotinamide Niacinamide C6H6N2O 122.0480 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids
PEG n5 -
butoctamide -
[Similar to: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide; ΔMass: 38.1714 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
5'-Methylthioadenosine 5'-Methylthioadenosine C11H15N5O3S 297.0896 Nucleic acids Purines Purine ribonucleosides
[Similar to: (1R,2R,4S,16R,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0Âa,Âaâ·.0â´,Âaâ¶.0â¶,Âaâ´.0â¸,ÂaÂ?]tricosa-6,8(12),13-trien-11-one; ΔMass: -131.0052 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
Uracil - C13,N15 -
Salsolinol Salsolinol C10H13NO2 179.0946 Alkaloids Tyrosine alkaloids Isoquinoline alkaloids
N-Undecanoylglycine N-Undecanoylglycine C13H25NO3 243.1834 Organic acids Amino acids and peptides Amino acids
[FA(16:2)]N-hexadecyl-ethanolamine Palmitoyl-EA C18H37NO2 299.2824 Fatty Acyls Fatty amides NAE
4-oxo-5-phenylpentanoic acid -
n-Hexanamide -
N-Acetyl-L-methionine N-Acetylmethionine C7H13NO3S 191.0616 Organic acids Amino acids and peptides Amino acids
b-Skytanthine -
Hexanoylcarnitine CAR 6:0 C13H25NO4 259.1784 Fatty Acyls Fatty esters Acyl carnitines
Ethionine L-Ethionine C6H13NO2S 163.0667 Organic acids Amino acids and peptides Amino acids
Deoxycytidine Deoxycytidine C9H13N3O4 227.0906 Nucleic acids Pyrimidines Pyrimidine deoxyribonucleosides
Bethanidine -
2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole -
Pantothenicacid(VitaminB5) Pantothenic acid C9H17NO5 219.1107 Organic acids Amino acids and peptides Amino acids
Urocanic acid Urocanic acid C6H6N2O2 138.0429 Alkaloids Histidine alkaloids Imidazole alkaloids
2-methylbutyrylcarnitine CAR 4:0;2Me C12H23NO4 245.1627 Fatty Acyls Fatty esters Acyl carnitines
Capryloylglycine Capryloylglycine C10H19NO3 201.1365 Organic acids Amino acids and peptides Amino acids
Drostanolone propionate -
pamaquine -
Adenine Adenine C5H5N5 135.0545 Nucleic acids Purines Aminopurines
TO0127900 -
Adenosine Adenosine C10H13N5O4 267.0968 Nucleic acids Purines Purine ribonucleosides
gamma-Coniceine gamma-Coniceine C8H15N 125.1204 Organoheterocyclic compounds Hydropyridines Tetrahydropyridines
6-methyltetrahydropterin 6-Methyltetrahydropterin C7H11N5O 181.0964 Organoheterocyclic compounds Pterins Pterins
Coniferylaldehyde Coniferyl aldehyde C10H10O3 178.0630 Polyketides Phenylpropanoids Cinnamic acids
Uracil Uracil C4H4N2O2 112.0273 Nucleic acids Pyrimidines Other pyrimidines
8-Amino-7-oxononanoate 8-Amino-7-oxononanoic acid C9H17NO3 187.1208 Fatty Acyls Fatty acids Keto FA
Pregabalin Pregabalin C8H17NO2 159.1259 Organic acids Amino acids and peptides Amino acids
Crotono-betaine -
MFCD22416941 -
3-Deoxy-D-glycero-hexitol -
Palmitoylcarnitine CAR 16:0 C23H45NO4 399.3349 Fatty Acyls Fatty esters Acyl carnitines
11-Aminoundecanoic acid 11-Aminoundecanoic acid C11H23NO2 201.1729 Fatty Acyls Fatty acids Amino FA
Hexylamine Hexylamine C6H15N 101.1204 Fatty Acyls Fatty amines Monoalkylamines
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate -
1_5-Anhydro-D-mannitol -
(R)-3-hydroxybutyrylcarnitine -
PC -
2-Methylcholine 2-Methylcholine C6H16NO 118.1232 Organic nitrogen compounds Cholines Cholines
(15R,21S)-18,21,22-Trihydroxy-3-methyl-18-oxido-12-oxo-13,17,19-trioxa-18lambda5-phosphadocosan-15-yl 22-methyltricosanoate -
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine PC 16:0/22:6 C46H80NO8P 805.5622 Glycerophospholipids Glycerophosphocholines PC
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine -
Hordenine Hordenine C10H15NO 165.1154 Benzenoids Benzenes Phenethylamines
(2R)-3-(Icosanoyloxy)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate -
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion -
Triisopropanolamine -
(9R)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6lambda5-phosphaheptacosan-9-yl palmitate -
1-Oleoyl-2-Stearoyl-sn-Glycero-3-Phosphocholine -
DL-Dipalmitoylphosphatidylcholine -
Piperidine Piperidine C5H11N 85.0891 Alkaloids Lysine alkaloids Piperidine alkaloids
METIPRANOLOL Metipranolol C17H27NO4 309.1940 Benzenoids Phenols Phenol esters
PC(o-16:1(9Z)/20:0) PC o-16:1(9Z)/20:0* Glycerophospholipids Glycerophosphocholines O-PC
6-Methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5(6H)-thione -
1-Cyclohexenecarboxylic Acid Cyclohex-1-enecarboxylic acid C7H10O2 126.0681 Organic acids Carboxylic acids Carboxylic acids
1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine -
NP-022068 -
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE -
2-Hydroxy-N-(2-hydroxyethyl)propionamide -
(-)-Lupinine Lupinine C10H19NO 169.1467 Alkaloids Lysine alkaloids Quinolizidine alkaloids
1-heptadecanoyl-sn-glycero-3-phosphocholine -
ethirimol -
4-Coumarylalcohol 4-Coumaryl alcohol C9H10O2 150.0681 Polyketides Flavonoids Coumaric acids
phe-ile Phe-Ile C15H22N2O3 278.1630 Organic acids Amino acids and peptides Dipeptides
2-Hexenoylcarnitine CAR 6:1 C13H23NO4 257.1627 Fatty Acyls Fatty esters Acyl carnitines
N,N-Dimethyl-N-phenylurea -
2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one -
EJ4025000 -
RiboflavinB2 Riboflavin C17H20N4O6 376.1383 Organoheterocyclic compounds Alloxazines and isoalloxazines Flavins
1-Stearoyl-2-hydroxy-sn-glycero-3-PE LPE 18:0/0:0 C23H48NO7P 481.3168 Glycerophospholipids Glycerophosphoethanolamines LPE
Guancidine -
1-Nitrosopiperidine -
3-Dehydroxycarnitine 3-Dehydroxycarnitine C7H15NO2 145.1103 Fatty Acyls Fatty esters Acyl carnitines
Diethanolamine Diethanolamine C4H11NO2 105.0790 Organic nitrogen compounds Amines 1,2-aminoalcohols
Palmitoyl sphingomyelin SM 18:1;O2/16:0 C39H79N2O6P 702.5676 Sphingolipids Phosphosphingolipids SM
Valeroidine Valeroidine C13H23NO3 241.1678 Alkaloids Ornithine alkaloids Tropane alkaloids
O-heptanoylcarnitine -
1-Oleoylglycerophosphocholine -
Sulfanilic acid -
3-[(3-Hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate -
1-icosanoyl-sn-glycero-3-phosphocholine -
Guanylurea -
Platelet-activating factor -
1-Palmitoylglycerophosphocholine LPC 16:0/0:0 C24H50NO7P 495.3325 Glycerophospholipids Glycerophosphocholines LPC
Ro 20-1724 -
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine -
2-Methylserine 2-Methylserine C4H9NO3 119.0582 Organic acids Amino acids and peptides Amino acids
Hypoxanthine Hypoxanthine C5H4N4O 136.0385 Nucleic acids Purines Hypoxanthines
Tyramineglucuronide -
N-(6-Aminohexanoyl)-6-aminohexanoate -
2,2'-Iminodipropan-1-ol -
2-Methylnicotinamide -
Methyl bisnorbiotinyl ketone -
XJ5104000 -
N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide -
glycyclamide -
Inosine Inosine C10H12N4O5 268.0808 Nucleic acids Purines Purine ribonucleosides
N-Hydroxy-2-acetamidofluorene -
Xanthine Xanthine C5H4N4O2 152.0334 Nucleic acids Purines Xanthines
Fenipentol -
Nitrosoguvacoline -
3-Ureidoisobutyrate Ureidoisobutyric acid C5H10N2O3 146.0691 Organic acids Organic carbonic acids Ureas
O-(Hydroxy{2-hydroxy-3-[(9E)-9-octadecenoyloxy]propoxy}phosphoryl)serine -
trimethadione Trimethadione C6H9NO3 143.0582 Organoheterocyclic compounds Oxazolidines Oxazolidinediones
D-Ala-D-Ala D-Alanyl-D-Alanine C6H12N2O3 160.0848 Organic acids Amino acids and peptides Dipeptides
3-Hydroxy-2-methyl-4-pyrone Maltol C6H6O3 126.0317 Organoheterocyclic compounds Pyranones Pyranones
Cytosine Cytosine C4H5N3O 111.0433 Nucleic acids Pyrimidines Pyrimidones
Hydroxyhexanoycarnitine CAR 6:0;OH C13H25NO5 275.1733 Fatty Acyls Fatty esters Acyl carnitines
Xanthosine Xanthosine C10H12N4O6 284.0757 Nucleic acids Purines Purine ribonucleosides
L-Tyrosinemethylester Methyl tyrosinate C10H13NO3 195.0895 Organic acids Amino acids and peptides Amino acid esters
IE1225000 -
N-Nitrosodiethylamine N-Nitrosodiethylamine C4H10N2O 102.0793 Organic nitrogen compounds N-nitroso compounds N-nitroso compounds
Subaphyllin -
Carbimazole -
6,7,8-trimethoxy-3-phenyl-2-thioxo-1,2,3,4-tetrahydroquinazolin-4-one -
3-Mercapto-3-methylbutan-1-ol -
6-Methylindole -
DL-Tryptophan Tryptophan C11H12N2O2 204.0899 Organic acids Amino acids and peptides Amino acids
2,3-Dimethylquinoxaline -
Leucyltyrosine Leu-Tyr C15H22N2O4 294.1580 Organic acids Amino acids and peptides Dipeptides
4-Indolecarbaldehyde -
Guanine Guanine C5H5N5O 151.0494 Nucleic acids Purines Hypoxanthines
2-NP-AHD -
[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ΔMass: -57.7705 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
Gramine -
(4Z,6E)-1,7-Diphenyl-4,6-heptadien-3-one -
[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ΔMass: -57.7706 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
N-Adenylylanthranilate -
3-Methylhistamine 3-Methylhistamine C6H11N3 125.0953 Organic nitrogen compounds Amines Aralkylamines
trans-3-Indoleacrylic acid -
(R)-3-Amino-2-methylpropanoate -
100-2 -
2-Methyl-4-ethyl-5-propylthiazole -
Telcagepant -
[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ΔMass: -57.7704 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
EGTA -
methyl isoquinoline-3-carboxylate -
Butyryl-L-carnitine CAR 4:0 C11H21NO4 231.1471 Fatty Acyls Fatty esters Acyl carnitines
Cytarabine Cytarabine C9H13N3O5 243.0855 Nucleic acids Pyrimidines Pyrimidine ribonucleosides
Val-Leu Val-Leu C11H22N2O3 230.1630 Organic acids Amino acids and peptides Dipeptides
Troxipide -
Polaris -
2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol -
?-(Methylenecyclopropyl)glycine -
Allopurinol Allopurinol C5H4N4O 136.0385 Nucleic acids Pyrimidines Other pyrimidines
Choline Choline C5H14NO 104.1075 Organic nitrogen compounds Cholines Cholines
4-Guanidinobutanamide 4-Guanidinobutanamide C5H12N4O 144.1011 Organic acids Amino acids and peptides Amino acids
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate -
N2-(D-1-Carboxyethyl)-L-lysine D-Lysopine C9H18N2O4 218.1267 Organic acids Amino acids and peptides Amino acids
Guanosine Guanosine C10H13N5O5 283.0917 Nucleic acids Purines Purine ribonucleosides
Propofol Propofol C12H18O 178.1358 Benzenoids Benzenes Cumenes
(2S)-2-Amino-8-hydroxyoctanoic acid -
Methohexital Methohexital C14H18N2O3 262.1317 Nucleic acids Pyrimidines Pyrimidones
Butenylcarnitine CAR 4:1 C11H19NO4 229.1314 Fatty Acyls Fatty esters Acyl carnitines
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine -
6-Methylnicotinamide -
Guanidinosuccinic acid Guanidinosuccinic acid C5H9N3O4 175.0593 Organic acids Amino acids and peptides Amino acids
glu-ser Glu-Ser C8H14N2O6 234.0852 Organic acids Amino acids and peptides Dipeptides
paracetamol sulfate Paracetamol sulfate C8H9NO5S 231.0201 Organic acids Arylsulfates Phenylsulfates
frescolat ML -
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide -
4a-Carbinolaminetetrahydrobiopterin 4a-Carbinolamine tetrahydrobiopterin C9H13N5O3 239.1018 Organoheterocyclic compounds Pterins Biopterins
5-Methylcytosine 5-Methylcytosine C5H7N3O 125.0589 Nucleic acids Pyrimidines Pyrimidones
Benserazide Benserazide C10H15N3O5 257.1012 Organic acids Amino acids and peptides Amino acid amides
(3R)-beta-Leucine beta-Leucine C6H13NO2 131.0946 Organic acids Amino acids and peptides Amino acids
Levetiracetam Levetiracetam C8H14N2O2 170.1055 Organic acids Amino acids and peptides Amino acids
Triethanolamine Triethanolamine C6H15NO3 149.1052 Organic nitrogen compounds Amines Tertiary amines
Digallate -
Guanidineaceticacid;Guanidoaceticacid -
2-({2-[(1,3-Dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}sulfanyl)acetic acid -
butanethiol -
Isoleucine - 6C13 -
1_4-Diaminobutane;Putrescine -
4-Undecylbenzenesulfonic acid -
8-Hydroxyclomipramine -
Leu-Pro(Leucyl-Proline) -
N-Acetyl-beta-D-galactosamine -
Dambonitol -
(S)-(+)-2-Amino-1-propanol -
Propionylcarnitine CAR 3:0 C10H19NO4 217.1314 Fatty Acyls Fatty esters Acyl carnitines
Thiamine Thiamine C12H17N4OS 265.1123 Nucleic acids Pyrimidines Thiamines
Dimefox -
L-(-)-Methionine Methionine C5H11NO2S 149.0511 Organic acids Amino acids and peptides Amino acids
2-Methylthiazolidine 2-Methylthiazolidine C4H9NS 103.0456 Organoheterocyclic compounds Azolidines Thiazolidines
Glycerophosphoglycerol sn-Glycero-3-phosphoglycerol C6H15O8P 246.0505 Organic acids Organic phosphoric acids Organic phosphoric acids
1-Methyladenosine 1-Methyladenosine C11H15N5O4 281.1124 Nucleic acids Purines Purine ribonucleosides
D-1-Aminopropan-2-olO-phosphate -
N5-Ethyl-L-glutamine N(5)-Ethyl-glutamine C7H14N2O3 174.1004 Organic acids Amino acids and peptides Amino acids
Selsun -
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose -
N-Ribosylnicotinamide -
3-Dehydrocarnitine 3-Dehydrocarnitine C7H13NO3 159.0895 Organic acids Beta-keto acids Beta-keto acids
L-Tyrosine Tyrosine C9H11NO3 181.0739 Organic acids Amino acids and peptides Amino acids
N2-(4,5-dihydro-1,3-thiazol-2-yl)-5-nitro-2-furamide -
Ceramide (d18:1/25:0) Cer 18:1;O2/25:0 C43H85NO3 663.6529 Sphingolipids Ceramides Cer
Pantetheine4'-phosphate Pantetheine 4'-phosphate C11H23N2O7PS 358.0964 Organic acids Amino acids and peptides Amino acids
Stachydrine Stachydrine C7H14NO2 144.1025 Organic acids Amino acids and peptides Amino acids
2-Fluoro-6-(4-methoxyphenoxy)benzonitrile -
4-Guanidinobutyric acid 4-Guanidinobutanoic acid C5H11N3O2 145.0851 Organic acids Amino acids and peptides Amino acids
[FAamino(5:0)]2S-amino-pentanoicacid -
2_3-Dimethylmaleate -
Trigonelline Trigonelline C7H7NO2 137.0477 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids
Taurine Taurine C2H7NO3S 125.0147 Organic acids Sulfonic acids Sulfonic acids
6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one -
N'-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N,N-dimethyliminoformamide -
Acetyl-β-methylcholine -
(2E)-2-[(Carboxymethyl)amino]-2-octenoic acid -
(2R_4S)-2_4-Diaminopentanoate -
2-phenyl-4H-furo[2,3-h]chromen-4-one -
L-Ergothioneine Ergothioneine C9H15N3O2S 229.0885 Organic acids Amino acids and peptides Amino acids
afegostat -
leu-gln Leu-Gln C11H21N3O4 259.1532 Organic acids Amino acids and peptides Dipeptides
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose 2,4-Diacetamido-2,4,6-trideoxy-alpha-mannose C10H18N2O5 246.1216 Carbohydrates Monosaccharides Amino sugars
Pro-Hyp -
L-gamma-Glutamyl-L-leucine gamma-Glutamylleucine C11H20N2O5 260.1372 Organic acids Amino acids and peptides Dipeptides
4-Guanidinobutanoate 4-Guanidinobutanoic acid C5H11N3O2 145.0851 Organic acids Amino acids and peptides Amino acids
Valylvaline Val-Val C10H20N2O3 216.1474 Organic acids Amino acids and peptides Dipeptides
1-deoxynojirimycin -
mebutamate -
Pro-Pro Pro-Pro C10H16N2O3 212.1161 Organic acids Amino acids and peptides Dipeptides
Hypotaurine Hypotaurine C2H7NO2S 109.0198 Organic acids Sulfinic acids Sulfinic acids
D-Erythrose4-phosphate Erythrose 4-phosphate C4H9O7P 200.0086 Carbohydrates Monosaccharides Monosaccharide phosphates
HEPES -
Acetyl-L-carnitine CAR 2:0 C9H17NO4 203.1158 Fatty Acyls Fatty esters Acyl carnitines
Tris(hydroxymethyl)aminomethane -
Guanidineacetic acid Guanidoacetic acid C3H7N3O2 117.0538 Organic acids Amino acids and peptides Amino acids
Acetylcholine Acetylcholine C7H16NO2 146.1181 Organic nitrogen compounds Cholines Acyl cholines
N-alpha-Acetylarginine Pelargonidin C15H11O5 271.0607 Polyketides Flavonoids Anthocyanidins
2_2'-Iminodipropanoate -
MFCD00025555 -
N-Acetyl-1-aspartylglutamic acid -
6-Acetamido-3-aminohexanoate -
Triphenyl phosphate Triphenyl phosphate C18H15O4P 326.0708 Organic acids Organic phosphoric acids Phosphate esters
EPK -
Leucylproline Leu-Pro C11H20N2O3 228.1474 Organic acids Amino acids and peptides Dipeptides
dinotefuran Dinotefuran C7H14N4O3 202.1066 Organoheterocyclic compounds Oxepanes Oxepanes
N-Methylhistamine 1-Methylhistamine C6H11N3 125.0953 Alkaloids Histidine alkaloids Imidazole alkaloids
N-Acetyl-L-histidine N-Acetylhistidine C8H11N3O3 197.0800 Organic acids Amino acids and peptides Amino acids
2-(1-benzofuran-2-yl)-4H-chromen-4-one -
(S)-4-Amino-5-oxopentanoate -
6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile -
L-Threonine Threonine C4H9NO3 119.0582 Organic acids Amino acids and peptides Amino acids
Creatine Creatine C4H9N3O2 131.0695 Organic acids Amino acids and peptides Amino acids
N-Acetylglucosaminitol N-Acetyl-glucosaminitol C8H17NO6 223.1056 Carbohydrates Monosaccharides Amino sugars
L(-)-Carnitine Carnitine C7H15NO3 161.1052 Organic nitrogen compounds Carnitines Carnitines
Acetohydroxamic acid Acetohydroxamic acid C2H5NO2 75.0320 Organic acids Carboxylic acids Other carboxylic acids
NNK -
Leucylasparagine Leu-Asn C10H19N3O4 245.1376 Organic acids Amino acids and peptides Dipeptides
NP-015114 -
L-N2-(2-Carboxyethyl)arginine -
L-Glutamic acid Glutamic acid C5H9NO4 147.0532 Organic acids Amino acids and peptides Amino acids
NP-020535 -
Dihydrothymine Dihydrothymine C5H8N2O2 128.0586 Organoheterocyclic compounds Ureas Ureides
[Similar to: ethyl 4-oxo-7-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxylate; ΔMass: -96.0237 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
[Similar to: KQH; ΔMass: -97.1032 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
S-Adenosylhomocysteine S-Adenosylhomocysteine C14H20N6O5S 384.1216 Nucleic acids Purines Other purines
7-{[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one -
D-(+)-Pyroglutamic Acid -
Methylazoxymethanol Methylazoxymethanol C2H6N2O2 90.0429 Organic acids Allyl-type 1,3-dipolar organic compounds Allyl-type 1,3-dipolar organic compounds
2_6-Diaminoheptanedioicacid -
DL-Serine-13C3 Serine C3H7NO3 105.0426 Organic acids Amino acids and peptides Amino acids
BX9286000 -
2-(1-Chloro-2-hydroxy-2-propanyl)-5-hydroxy-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one -
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-4-O-sulfo-alpha-D-galactopyranose -
Desalkylflurazepam-d4 -
N1-(4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden)-2-chloroaniline -
D-Serine D-Serine C3H7NO3 105.0426 Organic acids Amino acids and peptides Amino acids
1-Pyrroline-4-hydroxy-2-carboxylate 1-Pyrroline-4-hydroxy-2-carboxylate C5H7NO3 129.0426 Organoheterocyclic compounds Pyrrolines Pyrrolines
Chelirubine Chelirubine C21H16NO5 362.1028 Alkaloids Tyrosine alkaloids Benzophenanthridine alkaloids
4-Amino-4-deoxypentopyranose -
DA9185000 -
Theogallin Theogallin C14H16O10 344.0743 Organic oxygen compounds Alcohols and polyols Quinic acids
NPYR -
D-2-Amino-hexano-6-lactam -
1-Aminocyclopropane-1-carboxylate 1-Aminocyclopropanecarboxylic acid C4H7NO2 101.0477 Organic acids Amino acids and peptides Amino acids
DL-Glutamine Glutamine C5H10N2O3 146.0691 Organic acids Amino acids and peptides Amino acids
mercaptopurine Mercaptopurine C5H4N4S 152.0157 Nucleic acids Purines Other purines
his-tyr His-Tyr C15H18N4O4 318.1328 Organic acids Amino acids and peptides Dipeptides
Succinyl proline Succinylproline C9H13NO5 215.0794 Organic acids Amino acids and peptides Amino acids
Pamoic acid -
bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate -
gamma-Glutamyl-gamma-aminobutyraye -
L-(+)-Citrulline Citrulline C6H13N3O3 175.0957 Organic acids Amino acids and peptides Amino acids
N-Acetyl-beta-D-glucosaminylamine N-Acetyl-beta-glucosaminylamine C8H16N2O5 220.1059 Carbohydrates Monosaccharides Amino sugars
3-(3_4-Dihydroxypyridin-1-yl)-L-alanine -
N2-Acetyl-L-aminoadipate N-Acetyl-2-aminoadipic acid C8H13NO5 203.0794 Organic acids Amino acids and peptides Amino acids
4-(trifluoromethyl)nicotinic acid -
(2S)-2-Piperazinecarboxylic acid -
4-Methylene-L-glutamine 4-Methylene-glutamine C6H10N2O3 158.0691 Organic acids Amino acids and peptides Amino acids
4-Guanidinobutanal 4-Guanidinobutanal C5H11N3O 129.0902 Organic oxygen compounds Organooxygen compounds Carbonyl compounds
Histamine Histamine C5H9N3 111.0796 Alkaloids Histidine alkaloids Imidazole alkaloids
arg-leu Arg-Leu C12H25N5O3 287.1957 Organic acids Amino acids and peptides Dipeptides
Aspartyl-L-proline Asp-Pro C9H14N2O5 230.0903 Organic acids Amino acids and peptides Dipeptides
sn-glycero-3-Phosphoethanolamine sn-Glycero-3-phosphoethanolamine C5H14NO6P 215.0559 Organic acids Organic phosphoric acids Organic phosphoric acids
L-MethionineS-oxide Methionine C5H11NO2S 149.0511 Organic acids Amino acids and peptides Amino acids
APV -
Imetit Imetit C6H10N4S 170.0626 Alkaloids Histidine alkaloids Imidazole alkaloids
S-Lactoylglutathione S-Lactoylglutathione C13H21N3O8S 379.1049 Organic acids Amino acids and peptides Tripeptides
Acipimox Acipimox C6H6N2O3 154.0378 Organoheterocyclic compounds Pyrazines Pyrazine carboxylic acids
Asparagine Asparagine C4H8N2O3 132.0535 Organic acids Amino acids and peptides Amino acids
Xanthommatin Xanthommatin C20H13N3O8 423.0703 Organoheterocyclic compounds Benzoxazines Phenoxazines
Etofenprox -
Tiagabine Tiagabine C20H25NO2S2 375.1327 Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids
L-Glutaminyl-L-proline Gln-Pro C10H17N3O4 243.1219 Organic acids Amino acids and peptides Dipeptides
[Similar to: Cefotaxime; ΔMass: -63.9482 Da] Dimethyl terephthalate C10H10O4 194.0579 Polyketides Phenolic acids Phenolic acids
MFCD00037215 -
Phosphonomycin Fosfomycin C3H7O4P 138.0082 Organic acids Organic phosphonic acids Organic phosphonic acids
3-Guanidinopropanoate 3-Guanidinopropanoic acid C4H9N3O2 131.0695 Organic nitrogen compounds Guanidines Guanidines
Homoarginine Homoarginine C7H16N4O2 188.1273 Organic acids Amino acids and peptides Amino acids
N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-methyl-5-oxo-2-morpholinyl]phenyl}-2-methylbenzamide -
N^5^-formyl-N^5^-hydroxy-L-ornithine -
beta-Glycerophosphoricacid sn-Glycero-2-phosphate C3H9O6P 172.0137 Organic acids Phosphate esters Monoalkyl phosphates
Leu-Val Leu-Val C11H22N2O3 230.1630 Organic acids Amino acids and peptides Dipeptides
L-Glutathione (reduced) Glutathione C10H17N3O6S 307.0838 Organic acids Amino acids and peptides Tripeptides
5-chloro-1-isopropyl-2-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-benzimidazole -
asn-val Asn-Val C9H17N3O4 231.1219 Organic acids Amino acids and peptides Dipeptides
Gamma-Glutamylcysteine gamma-Glutamylcysteine C8H14N2O5S 250.0623 Organic acids Amino acids and peptides Dipeptides
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine -
Threonylserine Thr-Ser C7H14N2O5 206.0903 Organic acids Amino acids and peptides Dipeptides
D-Galactosyl-3-N-acetyl-beta-D-galactosamine -
Inosinic acid IMP C10H13N4O8P 348.0471 Nucleic acids Purines Purine rNMP
tetrahomomethionine Tetrahomomethionine C9H19NO2S 205.1137 Organic acids Amino acids and peptides Amino acids
AMPA Ampa C7H10N2O4 186.0641 Organic acids Amino acids and peptides Amino acids
ser-gln Ser-Gln C8H15N3O5 233.1012 Organic acids Amino acids and peptides Dipeptides
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid -
Hydroxymethylphosphonate Hydroxymethylphosphonic acid CH5O4P 111.9925 Organic acids Organic phosphonic acids Organic phosphonic acids
N5-(L-1-Carboxyethyl)-L-ornithine -
D-myo-Inositol1_2-cyclicphosphate -
2-(carboxymethoxy)-4-methoxybenzoic acid -
3,4-Diaminopyridine -
Estratetraenol;1_3_5(10)_16-ESTRATETRAEN-3-OL -
ser-asp Ser-Asp C7H12N2O6 220.0695 Organic acids Amino acids and peptides Dipeptides
sn-glycero-3-Phosphocholine sn-Glycero-3-phosphocholine C8H20NO6P 257.1028 Organic acids Organic phosphoric acids Organic phosphoric acids
thr-arg Thr-Arg C10H21N5O4 275.1594 Organic acids Amino acids and peptides Dipeptides
lys-leu Lys-Leu C12H25N3O3 259.1896 Organic acids Amino acids and peptides Dipeptides
val-arg Val-Arg C11H23N5O3 273.1801 Organic acids Amino acids and peptides Dipeptides
(2R_3S)-2_3-Dimethylmalate -
NP-003469 -
1-Deoxy-D-altro-heptulose7-phosphate 1-Deoxy-D-altro-heptulose 7-phosphate C7H15O9P 274.0454 Carbohydrates Monosaccharides Monosaccharide phosphates
2-(4-chlorophenyl)-4-(methylthio)-6-(2-thienyl)pyrimidine -
N3,N4-Dimethyl-L-arginine -
(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaenoyloxy]-3-(octadecyloxy)-2-propanyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate -
1-Amino-1-deoxy-scyllo-inositol4-phosphate -
gamma-Glu-gln gamma-Glutamylglutamine C10H17N3O6 275.1117 Organic acids Amino acids and peptides Dipeptides
DL-Arginine-6C13 -
H3HP-DO3A -
2-(ethylthio)-6-methyl-5-(2-methylallyl)pyrimidin-4-ol -
3,4,3'-Tri-O-methylellagic acid -
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate C9H19O11P 334.0665 Carbohydrates Monosaccharides Monosaccharide phosphates
L-Carnitinamide -
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine -
L-Lysine Lysine C6H14N2O2 146.1055 Organic acids Amino acids and peptides Amino acids
Anserine Anserine C10H16N4O3 240.1222 Organic acids Amino acids and peptides Dipeptides
Griseofulvin Griseofulvin C17H17ClO6 352.0714 Organoheterocyclic compounds Benzofurans Dibenzofurans
Carnosine Carnosine C9H14N4O3 226.1066 Organic acids Amino acids and peptides Dipeptides
UDP-N-acetyl-D-mannosamine -
N6,N6-Dimethyllysine N(6),N(6)-Dimethyl-lysine C8H18N2O2 174.1368 Organic acids Amino acids and peptides Amino acids
gamma-L-Glutamylputrescine gamma-Glutamylputrescine C9H19N3O3 217.1426 Alkaloids Ornithine alkaloids Polyamines
D-(-)-Aspartic acid D-Aspartic acid C4H7NO4 133.0375 Organic acids Amino acids and peptides Amino acids
1-Amino-1-deoxy-scyllo-inositol -
Maleamate Maleamate C4H5NO3 115.0269 Fatty Acyls Fatty acids Unsaturated FA
D-Arginine D-Arginine C6H14N4O2 174.1117 Organic acids Amino acids and peptides Amino acids
D-Glutamate D-Glutamic acid C5H9NO4 147.0532 Organic acids Amino acids and peptides Amino acids
HEPTACHLOR Heptachlor C10H5Cl7 369.8211 Organohalogen compounds Vinyl halides Vinyl chlorides
Arg-Glu Arg-Glu C11H21N5O5 303.1543 Organic acids Amino acids and peptides Dipeptides
Pyrovalerone -
Homoanserine -
Corraton -
Gly-Arg Gly-Arg C8H17N5O3 231.1331 Organic acids Amino acids and peptides Dipeptides
ser-arg Ser-Arg C9H19N5O4 261.1437 Organic acids Amino acids and peptides Dipeptides
Cystathionine Cystathionine C7H14N2O4S 222.0674 Organic acids Amino acids and peptides Amino acids
3-(Pyrazol-1-yl)-L-alanine 3-(Pyrazol-1-yl)-L-alanine C6H9N3O2 155.0695 Organic acids Amino acids and peptides Amino acids
LYSINOALANINE, (S,R)- -
3-Hydroxydetomidine -
N6,N6,N6-Trimethyl-L-lysine N-6-Trimethyllysine C9H20N2O2 188.1525 Organic acids Amino acids and peptides Amino acids
Glucose 1-phosphate Glucose 1-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Monosaccharide phosphates
O-Phosphorylethanolamine Phosphoethanolamine C2H8NO4P 141.0191 Organic acids Phosphate esters Phosphoethanolamines
Procollagen5-(D-galactosyloxy)-L-lysine Galactosylhydroxylysine C12H24N2O8 324.1533 Organic acids Amino acids and peptides Amino acids
1,3-Bis(tetradecanoyloxy)-2-propanyl (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoate -
1,3-Bis[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate -
METABOLITES_END
#END