ACCESSION: MSBNK-LCSB-LU126255
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 75; 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 2599
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2597
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 14162043.8855
MS$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$SPLASH: splash10-0aor-2900000000-891af25a44f4fde125fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.45
56.9804 C2HS- 1 56.9804 -0.26
57.9757 CNS- 1 57.9757 -0.6
61.9706 NOS- 1 61.9706 -0.51
63.9624 O2S- 1 63.9624 -0.13
64.0067 C3N2- 1 64.0067 -0.09
65.0145 C3HN2- 1 65.0145 -0.44
66.0098 C2N3- 1 66.0098 -0.04
67.0302 C3H3N2- 1 67.0302 1.16
69.0095 C2HN2O- 1 69.0094 0.22
69.9755 C2NS- 1 69.9757 -3.04
70.9835 C2HNS- 1 70.9835 -0.35
71.9675 C2OS- 1 71.9675 -0.84
73.9706 CNOS- 1 73.9706 0.26
79.0176 C3HN3- 1 79.0176 0.56
81.9757 C3NS- 1 81.9757 0.13
82.0171 C3H2N2O- 2 82.0173 -1.86
82.0412 C3H4N3- 1 82.0411 1.32
83.9912 C3H2NS- 1 83.9913 -1.24
85.9706 C2NOS- 1 85.9706 0.13
90.0098 C4N3- 2 90.0098 0.24
92.0254 C4H2N3- 2 92.0254 0.2
93.0208 C3HN4- 2 93.0207 1
94.0047 C3N3O- 2 94.0047 0.36
95.9788 C3N2S- 1 95.9788 0.08
96.9866 C3HN2S- 1 96.9866 0.28
97.9944 C3H2N2S- 1 97.9944 0.28
105.0333 C5H3N3- 2 105.0332 0.09
106.0284 C4H2N4- 2 106.0285 -0.53
107.0125 C4HN3O- 2 107.0125 0.05
108.9866 C4HN2S- 1 108.9866 -0.23
109.9818 C3N3S- 2 109.9818 0.04
111.0022 C4H3N2S- 1 111.0022 -0.23
112.0101 C4H4N2S- 1 112.0101 0.21
112.9815 C3HN2OS- 1 112.9815 0.05
113.9894 C3H2N2OS- 2 113.9893 0.28
114.9972 C3H3N2OS- 2 114.9972 0.31
117.0207 C5HN4- 2 117.0207 -0.06
118.041 C6H4N3- 2 118.0411 -0.76
119.0361 C5H3N4- 2 119.0363 -1.6
121.0157 C4HN4O- 2 121.0156 0.57
122.9896 C4HN3S- 2 122.9897 -0.72
123.9975 C4H2N3S- 2 123.9975 -0.2
126.9845 C3HN3OS- 2 126.9846 -0.36
128.005 C4H4N2OS- 2 128.005 -0.05
130.0284 C6H2N4- 2 130.0285 -0.86
131.0236 C5HN5- 2 131.0237 -0.81
131.0364 C6H3N4- 2 131.0363 0.34
132.0441 C6H4N4- 2 132.0441 -0.22
133.0157 C5HN4O- 3 133.0156 0.9
134.0234 C5H2N4O- 3 134.0234 0.12
135.9974 C5H2N3S- 2 135.9975 -0.6
136.0147 C5H2N3O2- 2 136.0152 -4.28
138.9845 C4HN3OS- 2 138.9846 -0.23
142.016 C6N5- 2 142.0159 0.78
142.9794 C3HN3O2S- 1 142.9795 -0.51
143.0362 C7H3N4- 2 143.0363 -0.62
143.9873 C3H2N3O2S- 2 143.9873 -0.07
144.0315 C6H2N5- 2 144.0316 -0.15
147.9972 C6H2N3S- 2 147.9975 -2.08
150.0003 C5H2N4S- 2 150.0006 -2.1
151.0082 C5H3N4S- 2 151.0084 -1.06
151.992 C5H2N3OS- 3 151.9924 -2.4
156.0317 C7H2N5- 2 156.0316 0.75
157.0392 C7H3N5- 2 157.0394 -1.18
158.0029 C4H4N3O2S- 2 158.003 -0.39
163.0083 C6H3N4S- 2 163.0084 -0.57
164.0339 C6H4N4O2- 3 164.034 -0.62
168.0316 C8H2N5- 2 168.0316 0.18
170.0472 C8H4N5- 1 170.0472 0.03
174.0004 C7H2N4S- 2 174.0006 -1.07
175.0082 C7H3N4S- 2 175.0084 -1.22
182.0344 C8H2N6- 1 182.0346 -1.11
183.0424 C8H3N6- 1 183.0425 -0.58
184.038 C7H2N7- 2 184.0377 1.28
195.0427 C9H3N6- 1 195.0425 1.28
197.0577 C9H5N6- 1 197.0581 -2.03
202.0192 C8H4N5S- 1 202.0193 -0.49
214.0063 C8H2N6S- 1 214.0067 -1.87
215.0144 C8H3N6S- 1 215.0145 -0.5
229.0306 C9H5N6S- 1 229.0302 1.8
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
55.0301 13198.8 8
56.9804 3508.1 2
57.9757 164637.1 109
61.9706 2425.2 1
63.9624 15226.4 10
64.0067 2664.5 1
65.0145 29362.7 19
66.0098 40379.2 26
67.0302 3640.4 2
69.0095 13210.7 8
69.9755 2141.7 1
70.9835 3748.8 2
71.9675 2759.2 1
73.9706 153096.4 101
79.0176 42030.1 27
81.9757 52869.5 35
82.0171 3320.2 2
82.0412 3978.6 2
83.9912 5041.5 3
85.9706 78086.4 51
90.0098 304605.5 202
92.0254 26284.2 17
93.0208 5135.5 3
94.0047 4627.5 3
95.9788 9932.7 6
96.9866 8495 5
97.9944 34073.3 22
105.0333 3307.6 2
106.0284 27456.3 18
107.0125 27538.8 18
108.9866 7724.4 5
109.9818 11299.3 7
111.0022 179826.3 119
112.0101 139958.7 92
112.9815 161608.4 107
113.9894 6558.4 4
114.9972 3892 2
117.0207 865545.4 574
118.041 3412.2 2
119.0361 9876.6 6
121.0157 2396.5 1
122.9896 4308.8 2
123.9975 32053.3 21
126.9845 22149.3 14
128.005 169335.6 112
130.0284 4312.5 2
131.0236 4356.9 2
131.0364 3781.7 2
132.0441 58904.5 39
133.0157 6045.9 4
134.0234 112832.5 74
135.9974 9413 6
136.0147 3459 2
138.9845 6258.6 4
142.016 3704.5 2
142.9794 78818 52
143.0362 10186.2 6
143.9873 8732.1 5
144.0315 79861.8 52
147.9972 2780.6 1
150.0003 14665.3 9
151.0082 18223.7 12
151.992 5024.7 3
156.0317 4379.6 2
157.0392 6598.2 4
158.0029 1505894.4 999
163.0083 4290.4 2
164.0339 7616.9 5
168.0316 3109.7 2
170.0472 6595.3 4
174.0004 2903.4 1
175.0082 5750.1 3
182.0344 6010.9 3
183.0424 11152.2 7
184.038 2274.6 1
195.0427 2838 1
197.0577 5044.5 3
202.0192 7182.5 4
214.0063 3890.7 2
215.0144 5373 3
229.0306 10873.9 7
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