ACCESSION: MSBNK-LCSB-LU126201
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1262
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5634
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5633
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Azathioprine
CH$NAME: 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H7N7O2S
CH$EXACT_MASS: 277.0382
CH$SMILES: CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O
CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
CH$LINK: CAS
446-86-6
CH$LINK: CHEBI
2948
CH$LINK: KEGG
D00238
CH$LINK: PUBCHEM
CID:2265
CH$LINK: INCHIKEY
LMEKQMALGUDUQG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2178
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.727 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 278.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3307430.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0006-0950000000-0c16dddf9a26004952ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9746 CNS+ 1 57.9746 -0.34
67.0291 C3H3N2+ 1 67.0291 0.04
69.0084 C2HN2O+ 1 69.0083 1.45
69.0447 C3H5N2+ 1 69.0447 -0.76
74.0059 C2H4NS+ 1 74.0059 0.05
84.9855 C2HN2S+ 1 84.9855 0.32
85.9696 C2NOS+ 1 85.9695 0.67
90.0011 C2H4NOS+ 1 90.0008 3.34
100.9804 C2HN2OS+ 1 100.9804 0.35
113.0167 C4H5N2S+ 1 113.0168 -0.82
121.051 C5H5N4+ 2 121.0509 0.68
136.0381 C5H4N4O+ 4 136.038 0.72
142.007 C4H4N3OS+ 4 142.007 0.46
152.0153 C5H4N4S+ 2 152.0151 1.38
164.015 C6H4N4S+ 2 164.0151 -0.64
165.0232 C6H5N4S+ 2 165.0229 1.69
177.0219 C7H5N4S+ 2 177.0229 -5.75
199.0726 C9H7N6+ 1 199.0727 -0.39
205.0417 C8H7N5S+ 1 205.0417 0.27
231.0449 C9H7N6S+ 1 231.0447 0.51
232.0527 C9H8N6S+ 1 232.0526 0.47
248.0474 C9H8N6OS+ 1 248.0475 -0.33
278.0455 C9H8N7O2S+ 1 278.0455 0.18
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.9746 2864.1 1
67.0291 11005.7 6
69.0084 2284.2 1
69.0447 2233.9 1
74.0059 3746.1 2
84.9855 52735.6 30
85.9696 2321.1 1
90.0011 1981.1 1
100.9804 4312.1 2
113.0167 3038.6 1
121.051 2300.9 1
136.0381 12466.6 7
142.007 1745689 999
152.0153 4373.1 2
164.015 9069.5 5
165.0232 5049.3 2
177.0219 1790.2 1
199.0726 18103.1 10
205.0417 16921.4 9
231.0449 37710.6 21
232.0527 690053.2 394
248.0474 14875.4 8
278.0455 269046.4 153
//
