ACCESSION: MSBNK-LCSB-LU104753
RECORD_TITLE: Sulfasalazine; LC-ESI-QFT; MS2; CE: 45; 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 1047
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4144
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4143
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Sulfasalazine
CH$NAME: 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H14N4O5S
CH$EXACT_MASS: 398.0685
CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O
CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
CH$LINK: CAS
599-79-1
CH$LINK: CHEBI
9334
CH$LINK: INCHIKEY
NCEXYHBECQHGNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10481900
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 17.061 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 221.1181
MS$FOCUSED_ION: PRECURSOR_M/Z 397.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4969297.321289
MS$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$SPLASH: splash10-0002-0910000000-738ed23a5905fab15a16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9984 C3NO- 1 65.9985 -1.64
68.0141 C3H2NO- 1 68.0142 -0.71
69.0346 C4H5O- 1 69.0346 0.34
82.0058 C4H2O2- 2 82.006 -2.18
91.0187 C6H3O- 2 91.0189 -2.12
91.0301 C5H3N2- 1 91.0302 -0.47
92.0267 C6H4O- 2 92.0268 -0.34
92.0379 C5H4N2- 1 92.038 -0.71
93.022 C5H3NO- 2 93.022 0.03
93.0344 C6H5O- 2 93.0346 -2.22
94.0297 C5H4NO- 2 94.0298 -1.33
95.0137 C5H3O2- 2 95.0139 -1.2
96.009 C4H2NO2- 2 96.0091 -1.44
97.0293 C5H5O2- 2 97.0295 -2.04
105.0219 C6H3NO- 3 105.022 -1.07
106.0059 C6H2O2- 2 106.006 -1.17
107.0373 C6H5NO- 3 107.0377 -3.03
108.0216 C6H4O2- 2 108.0217 -0.85
118.0297 C7H4NO- 3 118.0298 -1.27
120.0089 C6H2NO2- 3 120.0091 -1.4
120.0455 C7H6NO- 3 120.0455 0.31
121.0167 C6H3NO2- 3 121.0169 -1.91
122.0246 C6H4NO2- 3 122.0248 -0.85
123.0086 C6H3O3- 2 123.0088 -1.31
131.0376 C8H5NO- 4 131.0377 -0.83
134.0244 C7H4NO2- 3 134.0248 -2.41
143.0503 C10H7O- 4 143.0502 0.59
144.0452 C9H6NO- 4 144.0455 -1.68
148.0404 C8H6NO2- 5 148.0404 -0.09
149.0117 C7H3NO3- 3 149.0118 -0.83
151.0275 C7H5NO3- 3 151.0275 0.33
158.0483 C9H6N2O- 3 158.0486 -1.95
167.0501 C12H7O- 4 167.0502 -0.81
168.0691 C11H8N2- 3 168.0693 -1.34
169.0658 C12H9O- 4 169.0659 -0.39
171.0453 C11H7O2- 4 171.0452 0.7
171.0562 C10H7N2O- 4 171.0564 -0.84
182.0725 C11H8N3- 2 182.0724 0.64
183.0562 C11H7N2O- 4 183.0564 -0.89
183.0797 C11H9N3- 3 183.0802 -2.58
196.0642 C12H8N2O- 3 196.0642 0.12
197.072 C12H9N2O- 3 197.072 -0.32
199.0513 C11H7N2O2- 4 199.0513 -0.15
200.0589 C11H8N2O2- 3 200.0591 -0.89
202.0381 C10H6N2O3- 3 202.0384 -1.4
212.0591 C12H8N2O2- 3 212.0591 -0.31
220.0769 C15H10NO- 4 220.0768 0.63
222.067 C13H8N3O- 3 222.0673 -1.3
240.054 C13H8N2O3- 4 240.054 0.02
241.0621 C13H9N2O3- 4 241.0619 0.99
243.0411 C12H7N2O4- 3 243.0411 0.05
248.0827 C15H10N3O- 3 248.0829 -0.76
256.0491 C13H8N2O4- 3 256.049 0.44
262.0985 C16H12N3O- 1 262.0986 -0.37
289.1097 C17H13N4O- 1 289.1095 0.57
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
65.9984 13366.2 6
68.0141 5455 2
69.0346 2329.5 1
82.0058 2578.2 1
91.0187 8099.1 3
91.0301 17783.8 8
92.0267 20872.6 9
92.0379 26433.2 11
93.022 10339.8 4
93.0344 3679 1
94.0297 13486.3 6
95.0137 56015.9 25
96.009 7807.4 3
97.0293 2249.2 1
105.0219 54561.8 24
106.0059 3149 1
107.0373 2719.3 1
108.0216 50786 22
118.0297 15340.2 6
120.0089 3884.7 1
120.0455 2532 1
121.0167 9439.7 4
122.0246 484616.7 218
123.0086 8387.9 3
131.0376 4268.7 1
134.0244 2499.4 1
143.0503 2865.4 1
144.0452 3736.9 1
148.0404 13251.5 5
149.0117 22428.8 10
151.0275 7623.2 3
158.0483 8010.3 3
167.0501 8997.3 4
168.0691 13345.9 6
169.0658 55369.4 24
171.0453 3264 1
171.0562 7762.5 3
182.0725 3745.9 1
183.0562 83837.9 37
183.0797 20636.2 9
196.0642 126990.6 57
197.072 2219427.5 999
199.0513 37693.1 16
200.0589 4497.2 2
202.0381 10687.1 4
212.0591 272962 122
220.0769 5591.2 2
222.067 13233.7 5
240.054 45281.1 20
241.0621 21046.9 9
243.0411 3997.1 1
248.0827 18535.1 8
256.0491 4809.3 2
262.0985 19314.4 8
289.1097 130832.4 58
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