ACCESSION: MSBNK-LCSB-LU126205
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 5599
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5597
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 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$CHROMATOGRAPHY: RETENTION_TIME 10.727 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4640460.84375
MS$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$SPLASH: splash10-0gir-6910000000-a39218ffda130b0d37aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.51
54.0212 C2H2N2+ 1 54.0212 -0.46
54.0339 C3H4N+ 1 54.0338 0.9
57.9746 CNS+ 1 57.9746 0.25
58.0287 C2H4NO+ 1 58.0287 -0.62
58.995 C2H3S+ 1 58.995 0.45
59.9902 CH2NS+ 1 59.9902 -0.15
61.0107 C2H5S+ 1 61.0106 1.12
65.0134 C3HN2+ 1 65.0134 -0.95
66.0213 C3H2N2+ 1 66.0212 0.18
67.0291 C3H3N2+ 1 67.0291 -0.19
69.0083 C2HN2O+ 1 69.0083 -0.09
69.0447 C3H5N2+ 1 69.0447 -0.21
70.0399 C2H4N3+ 1 70.04 -0.44
72.998 C2H3NS+ 1 72.9981 -0.36
74.0059 C2H4NS+ 1 74.0059 -0.47
79.0291 C4H3N2+ 1 79.0291 -0.02
81.0322 C3H3N3+ 1 81.0321 0.52
81.0447 C4H5N2+ 1 81.0447 0.02
84.9855 C2HN2S+ 1 84.9855 0.23
85.9696 C2NOS+ 1 85.9695 1.46
86.0059 C3H4NS+ 1 86.0059 0.39
90.001 C2H4NOS+ 1 90.0008 2.32
92.0243 C4H2N3+ 2 92.0243 0.12
94.04 C4H4N3+ 2 94.04 0.56
97.9933 C3H2N2S+ 1 97.9933 -0.15
100.9806 C2HN2OS+ 1 100.9804 2.01
106.04 C5H4N3+ 2 106.04 0.31
108.0192 C4H2N3O+ 3 108.0192 -0.24
108.0431 C4H4N4+ 2 108.043 0.62
109.0271 C4H3N3O+ 3 109.0271 0.15
111.0012 C4H3N2S+ 1 111.0011 0.32
112.0091 C4H4N2S+ 1 112.009 1.45
113.0168 C4H5N2S+ 1 113.0168 0.2
118.0401 C6H4N3+ 2 118.04 0.89
119.0353 C5H3N4+ 2 119.0352 0.43
120.0431 C5H4N4+ 2 120.043 0.46
120.056 C6H6N3+ 2 120.0556 2.79
121.0509 C5H5N4+ 2 121.0509 -0.01
124.0506 C5H6N3O+ 3 124.0505 0.49
125.0042 C4H3N3S+ 2 125.0042 -0.12
131.0353 C6H3N4+ 2 131.0352 0.22
132.0431 C6H4N4+ 2 132.043 0.59
133.051 C6H5N4+ 2 133.0509 0.84
134.0587 C6H6N4+ 2 134.0587 0.28
135.0304 C5H3N4O+ 4 135.0301 1.84
135.9964 C5H2N3S+ 2 135.9964 -0.27
136.0379 C5H4N4O+ 3 136.038 -0.18
137.0043 C5H3N3S+ 2 137.0042 0.76
137.0459 C5H5N4O+ 4 137.0458 0.51
138.0122 C5H4N3S+ 2 138.012 1.1
142.007 C4H4N3OS+ 4 142.007 0.14
145.0509 C7H5N4+ 2 145.0509 0.26
146.0461 C6H4N5+ 2 146.0461 0.09
147.0668 C7H7N4+ 1 147.0665 2.06
148.0618 C6H6N5+ 2 148.0618 0.44
149.0045 C6H3N3S+ 2 149.0042 2.15
151.02 C6H5N3S+ 2 151.0199 0.85
152.0151 C5H4N4S+ 2 152.0151 0.18
152.033 C5H4N4O2+ 3 152.0329 0.7
153.0232 C5H5N4S+ 2 153.0229 1.49
158.0587 C8H6N4+ 1 158.0587 -0.2
159.054 C7H5N5+ 2 159.0539 0.13
160.0619 C7H6N5+ 2 160.0618 0.72
163.0073 C6H3N4S+ 2 163.0073 0.08
164.0151 C6H4N4S+ 2 164.0151 0.1
165.023 C6H5N4S+ 2 165.0229 0.3
170.0459 C8H4N5+ 2 170.0461 -1.5
172.0618 C8H6N5+ 1 172.0618 0.06
173.0698 C8H7N5+ 1 173.0696 1.13
174.0773 C8H8N5+ 1 174.0774 -0.53
176.0152 C7H4N4S+ 2 176.0151 0.61
177.0229 C7H5N4S+ 2 177.0229 -0.06
178.0306 C7H6N4S+ 2 178.0308 -0.82
181.0182 C6H5N4OS+ 3 181.0179 2.15
187.0725 C8H7N6+ 1 187.0727 -0.68
188.0157 C8H4N4S+ 1 188.0151 3.04
190.0184 C7H4N5S+ 2 190.0182 1.3
191.0254 C7H5N5S+ 2 191.026 -3.24
198.0653 C9H6N6+ 1 198.0648 2.28
199.0727 C9H7N6+ 1 199.0727 0.37
200.0809 C9H8N6+ 1 200.0805 2.15
204.0339 C8H6N5S+ 1 204.0338 0.47
205.0418 C8H7N5S+ 1 205.0417 0.79
214.0421 C6H8N5O2S+ 1 214.0393 12.99
215.0263 C9H5N5S+ 1 215.026 1.37
217.0291 C8H5N6S+ 1 217.0291 0.09
231.0448 C9H7N6S+ 1 231.0447 0.11
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
52.0182 1725.2 6
54.0212 8701.3 34
54.0339 14099.4 55
57.9746 95697 374
58.0287 8282.8 32
58.995 8344.6 32
59.9902 4055 15
61.0107 3046.8 11
65.0134 1865.8 7
66.0213 5453.2 21
67.0291 255162.8 999
69.0083 48165.3 188
69.0447 51464.3 201
70.0399 3343.6 13
72.998 23526.5 92
74.0059 185222.7 725
79.0291 3509.5 13
81.0322 27518.5 107
81.0447 105378.7 412
84.9855 165647.8 648
85.9696 2725.8 10
86.0059 42832.8 167
90.001 2808.1 10
92.0243 28099.9 110
94.04 8369.4 32
97.9933 3259.1 12
100.9806 6335.6 24
106.04 8704.8 34
108.0192 3725.7 14
108.0431 26291.5 102
109.0271 6684.3 26
111.0012 5447.9 21
112.0091 2588.4 10
113.0168 95837.5 375
118.0401 5747.3 22
119.0353 176366.2 690
120.0431 37126.5 145
120.056 2884.5 11
121.0509 48034.6 188
124.0506 27804.3 108
125.0042 26532.5 103
131.0353 3577.8 14
132.0431 5234 20
133.051 8243.4 32
134.0587 26052.7 102
135.0304 4494.5 17
135.9964 9671 37
136.0379 18985.1 74
137.0043 3845.7 15
137.0459 29163.4 114
138.0122 8211.6 32
142.007 21178.5 82
145.0509 33534.8 131
146.0461 36252.2 141
147.0668 12322.2 48
148.0618 2603.7 10
149.0045 5696.5 22
151.02 3683 14
152.0151 120914.4 473
152.033 24846.2 97
153.0232 13557.1 53
158.0587 21513.4 84
159.054 29437.2 115
160.0619 13812.6 54
163.0073 4722.6 18
164.0151 170116.3 666
165.023 97622.8 382
170.0459 3085.4 12
172.0618 125791.7 492
173.0698 4253.4 16
174.0773 21006.3 82
176.0152 22888.7 89
177.0229 79454.5 311
178.0306 4152 16
181.0182 3332.5 13
187.0725 3208.4 12
188.0157 5512.2 21
190.0184 5052.7 19
191.0254 2369.1 9
198.0653 4438.4 17
199.0727 75201.2 294
200.0809 2730.6 10
204.0339 167778.6 656
205.0418 22258.1 87
214.0421 4772 18
215.0263 2591.9 10
217.0291 2414 9
231.0448 39127.2 153
//
