ACCESSION: MSBNK-LCSB-LU126256
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 90; 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 2581
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2579
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 14919487.79517
MS$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$SPLASH: splash10-07vl-4900000000-ab3482b36bc9a8418144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.63
56.9805 C2HS- 1 56.9804 1.15
57.9757 CNS- 1 57.9757 -0.54
61.9706 NOS- 1 61.9706 -0.38
63.9624 O2S- 1 63.9624 -0.84
64.0067 C3N2- 1 64.0067 0.27
65.0145 C3HN2- 1 65.0145 0.39
66.0098 C2N3- 1 66.0098 0.08
67.0301 C3H3N2- 1 67.0302 -0.44
69.0095 C2HN2O- 1 69.0094 1.32
69.9757 C2NS- 1 69.9757 -0.21
70.9836 C2HNS- 1 70.9835 0.94
71.9676 C2OS- 1 71.9675 0.65
73.9706 CNOS- 1 73.9706 0.15
79.0176 C3HN3- 1 79.0176 -0.12
81.9757 C3NS- 1 81.9757 0.22
82.0175 C3H2N2O- 1 82.0173 2.41
83.9914 C3H2NS- 1 83.9913 0.3
85.9706 C2NOS- 1 85.9706 0.31
90.0098 C4N3- 2 90.0098 0.15
92.0254 C4H2N3- 2 92.0254 0.2
93.0205 C3HN4- 1 93.0207 -2.11
95.9788 C3N2S- 1 95.9788 0.39
96.9867 C3HN2S- 1 96.9866 0.68
97.9944 C3H2N2S- 1 97.9944 0.28
105.0335 C5H3N3- 2 105.0332 2.27
106.0286 C4H2N4- 2 106.0285 0.84
107.0126 C4HN3O- 2 107.0125 0.55
108.9867 C4HN2S- 1 108.9866 1.1
109.9819 C3N3S- 2 109.9818 0.74
111.0022 C4H3N2S- 1 111.0022 -0.02
112.0101 C4H4N2S- 1 112.0101 0.15
112.9815 C3HN2OS- 1 112.9815 0.12
113.9892 C3H2N2OS- 2 113.9893 -1.12
114.997 C3H3N2OS- 2 114.9972 -1.42
117.0207 C5HN4- 2 117.0207 0.01
119.0363 C5H3N4- 2 119.0363 -0.25
122.9898 C4HN3S- 2 122.9897 1.32
123.9975 C4H2N3S- 2 123.9975 0.23
126.9845 C3HN3OS- 2 126.9846 -0.42
128.005 C4H4N2OS- 2 128.005 -0.17
130.0287 C6H2N4- 2 130.0285 1.61
131.0237 C5HN5- 2 131.0237 -0.22
131.0366 C6H3N4- 2 131.0363 1.85
132.044 C6H4N4- 2 132.0441 -0.8
133.0157 C5HN4O- 3 133.0156 0.67
134.0235 C5H2N4O- 4 134.0234 0.46
135.9973 C5H2N3S- 2 135.9975 -1.05
142.0161 C6N5- 2 142.0159 1.21
142.9794 C3HN3O2S- 1 142.9795 -0.51
143.0364 C7H3N4- 2 143.0363 0.77
144.0316 C6H2N5- 2 144.0316 -0.05
145.0521 C7H5N4- 1 145.052 1.01
150.0004 C5H2N4S- 2 150.0006 -1.29
151.0084 C5H3N4S- 2 151.0084 0.06
156.0318 C7H2N5- 2 156.0316 1.73
157.0397 C7H3N5- 2 157.0394 2.12
158.0029 C4H4N3O2S- 2 158.003 -0.3
164.034 C6H4N4O2- 3 164.034 0.03
168.0313 C8H2N5- 2 168.0316 -1.82
170.0472 C8H4N5- 1 170.0472 0.03
174.0006 C7H2N4S- 2 174.0006 0.25
175.0085 C7H3N4S- 2 175.0084 0.7
182.0348 C8H2N6- 1 182.0346 0.91
183.0423 C8H3N6- 1 183.0425 -1.16
195.0429 C9H3N6- 1 195.0425 2.46
215.0142 C8H3N6S- 1 215.0145 -1.49
229.0305 C9H5N6S- 1 229.0302 1.4
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
55.0301 13522.3 16
56.9805 9642.5 11
57.9757 222733.9 268
61.9706 3711.5 4
63.9624 20236.3 24
64.0067 8554.1 10
65.0145 31052.6 37
66.0098 45541.3 54
67.0301 6166.9 7
69.0095 11560 13
69.9757 3160.5 3
70.9836 7019.1 8
71.9676 2432.7 2
73.9706 147674.5 178
79.0176 39980.4 48
81.9757 65048.7 78
82.0175 4651 5
83.9914 9486.1 11
85.9706 176910.8 213
90.0098 541214.1 653
92.0254 41706.7 50
93.0205 3040.5 3
95.9788 21546.1 26
96.9867 6990.6 8
97.9944 27708.4 33
105.0335 3619.5 4
106.0286 17482.2 21
107.0126 17596.1 21
108.9867 5439.8 6
109.9819 7219.7 8
111.0022 385096.6 465
112.0101 176024.4 212
112.9815 192740.4 232
113.9892 3451.3 4
114.997 2494.9 3
117.0207 827196.4 999
119.0363 10042.7 12
122.9898 3472.2 4
123.9975 21883.9 26
126.9845 5267.3 6
128.005 136822.6 165
130.0287 3898.5 4
131.0237 3168.7 3
131.0366 4813.2 5
132.044 38646.2 46
133.0157 5359 6
134.0235 49157.9 59
135.9973 10534.2 12
142.0161 3189.6 3
142.9794 65091.1 78
143.0364 9715.4 11
144.0316 67532.2 81
145.0521 3261.3 3
150.0004 5345.2 6
151.0084 5128.7 6
156.0318 6181.5 7
157.0397 3328.2 4
158.0029 602656.2 727
164.034 8776 10
168.0313 3948.3 4
170.0472 3525.8 4
174.0006 3443.9 4
175.0085 6128.3 7
182.0348 6203.9 7
183.0423 3914.6 4
195.0429 3858.6 4
215.0142 3995.8 4
229.0305 2375.5 2
//
