ACCESSION: MSBNK-LCSB-LU126252
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 30; 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 2606
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2603
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
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$CHROMATOGRAPHY: RETENTION_TIME 10.668 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 276.0308
MS$FOCUSED_ION: PRECURSOR_M/Z 276.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13463757.46704
MS$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$SPLASH: splash10-004i-0590000000-9d67e13adbfbbbd11f48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -0.87
66.0098 C2N3- 1 66.0098 0.31
79.0177 C3HN3- 1 79.0176 1.33
81.9757 C3NS- 1 81.9757 -0.43
82.0412 C3H4N3- 1 82.0411 1.13
97.9944 C3H2N2S- 1 97.9944 -0.26
107.0127 C4HN3O- 2 107.0125 1.55
111.0023 C4H3N2S- 1 111.0022 0.11
112.0153 C3H2N3O2- 2 112.0152 0.27
117.0207 C5HN4- 2 117.0207 -0.12
118.0283 C5H2N4- 2 118.0285 -1.71
118.041 C6H4N3- 2 118.0411 -0.44
119.0364 C5H3N4- 2 119.0363 0.96
123.9975 C4H2N3S- 2 123.9975 -0.26
124.0101 C5H4N2S- 1 124.0101 0.21
124.9813 C4HN2OS- 1 124.9815 -1.41
125.0176 C5H5N2S- 1 125.0179 -2.03
132.044 C6H4N4- 2 132.0441 -0.8
133.0152 C5HN4O- 2 133.0156 -2.77
134.0235 C5H2N4O- 4 134.0234 0.35
135.9974 C5H2N3S- 2 135.9975 -0.48
136.015 C5H2N3O2- 2 136.0152 -1.47
138.9846 C4HN3OS- 2 138.9846 0.32
139.9925 C4H2N3OS- 4 139.9924 0.34
143.9874 C3H2N3O2S- 2 143.9873 0.25
144.0316 C6H2N5- 2 144.0316 0.27
145.0521 C7H5N4- 1 145.052 0.9
147.9973 C6H2N3S- 2 147.9975 -1.15
150.0006 C5H2N4S- 2 150.0006 0.24
150.042 C5H4N5O- 2 150.0421 -1.1
151.0085 C5H3N4S- 2 151.0084 0.56
151.9926 C5H2N3OS- 3 151.9924 1.22
152.0285 C6H6N3S- 1 152.0288 -1.65
158.003 C4H4N3O2S- 2 158.003 -0.1
163.0079 C6H3N4S- 2 163.0084 -2.72
164.034 C6H4N4O2- 3 164.034 -0.06
170.0474 C8H4N5- 1 170.0472 0.93
173.0456 C6H3N7- 2 173.0455 0.2
176.0163 C7H4N4S- 2 176.0162 0.37
183.0426 C8H3N6- 1 183.0425 0.84
184.0376 C7H2N7- 2 184.0377 -0.88
189.0112 C7H3N5S- 2 189.0115 -1.61
197.058 C9H5N6- 1 197.0581 -0.4
202.0192 C8H4N5S- 1 202.0193 -0.34
203.0269 C8H5N5S- 1 203.0271 -0.93
214.0065 C8H2N6S- 1 214.0067 -0.8
215.0145 C8H3N6S- 1 215.0145 -0.07
229.0301 C9H5N6S- 1 229.0302 -0.2
230.038 C9H6N6S- 1 230.038 -0.12
276.0309 C9H6N7O2S- 1 276.0309 -0.13
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
57.9756 23434.2 17
66.0098 7263.2 5
79.0177 2256.8 1
81.9757 7523.6 5
82.0412 1924.1 1
97.9944 4383.3 3
107.0127 16313.6 12
111.0023 17798.8 13
112.0153 7945.6 5
117.0207 74663.6 56
118.0283 3220.4 2
118.041 4643 3
119.0364 3822.9 2
123.9975 30103.9 22
124.0101 3596.6 2
124.9813 2176.9 1
125.0176 2438.9 1
132.044 20483.2 15
133.0152 2980.8 2
134.0235 107623.1 81
135.9974 13691.6 10
136.015 4334.4 3
138.9846 31568.7 23
139.9925 6299.7 4
143.9874 25900.6 19
144.0316 20824.2 15
145.0521 4760.7 3
147.9973 3645.9 2
150.0006 5998.4 4
150.042 2378.6 1
151.0085 23252.8 17
151.9926 5012.6 3
152.0285 4643.3 3
158.003 489807.5 369
163.0079 2488.6 1
164.034 3037 2
170.0474 13578.1 10
173.0456 2745.4 2
176.0163 7871.4 5
183.0426 4762.3 3
184.0376 3625.4 2
189.0112 3569 2
197.058 5927.8 4
202.0192 5445.6 4
203.0269 18071.6 13
214.0065 2436 1
215.0145 24560.9 18
229.0301 71114.3 53
230.038 60750.9 45
276.0309 1323689.9 999
//
