ACCESSION: MSBNK-LCSB-LU104756
RECORD_TITLE: Sulfasalazine; 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 1047
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4230
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4229
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: PUBCHEM
CID:5339
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.048 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 221.1182
MS$FOCUSED_ION: PRECURSOR_M/Z 397.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5892238.703125
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: splash10-052b-9800000000-d98161c4680cbef189eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0191 C4H3O- 1 67.0189 2.2
68.9982 C3HO2- 1 68.9982 0.11
69.0346 C4H5O- 1 69.0346 -0.24
71.0139 C3H3O2- 1 71.0139 1.11
72.9932 C2HO3- 1 72.9931 1.01
78.0349 C5H4N- 1 78.0349 0.27
82.0059 C4H2O2- 1 82.006 -1.01
90.0349 C6H4N- 2 90.0349 -0.12
91.019 C6H3O- 1 91.0189 0.78
91.0302 C5H3N2- 1 91.0302 -0.09
92.0268 C6H4O- 1 92.0268 0.45
93.0346 C6H5O- 2 93.0346 0.29
93.0459 C5H5N2- 1 93.0458 0.67
95.0139 C5H3O2- 2 95.0139 0.17
97.0295 C5H5O2- 2 97.0295 0.1
106.0061 C6H2O2- 2 106.006 0.24
106.0299 C6H4NO- 3 106.0298 0.18
107.0378 C6H5NO- 3 107.0377 1.06
108.0217 C6H4O2- 2 108.0217 0.29
115.0552 C9H7- 2 115.0553 -0.84
116.0503 C8H6N- 3 116.0506 -2.1
118.0298 C7H4NO- 3 118.0298 -0.58
122.0248 C6H4NO2- 3 122.0248 0.43
123.0088 C6H3O3- 2 123.0088 0.14
131.0378 C8H5NO- 5 131.0377 1.18
136.0164 C7H4O3- 2 136.0166 -1.3
139.0555 C11H7- 2 139.0553 1.57
141.0711 C11H9- 2 141.071 1.06
143.0503 C10H7O- 4 143.0502 0.2
158.0485 C9H6N2O- 3 158.0486 -0.5
167.0502 C12H7O- 4 167.0502 -0.05
167.0615 C11H7N2- 3 167.0615 0.2
169.066 C12H9O- 4 169.0659 0.51
183.0453 C12H7O2- 4 183.0452 0.99
183.0565 C11H7N2O- 3 183.0564 0.39
195.0567 C12H7N2O- 3 195.0564 1.49
196.0638 C4H12N4O3S- 3 196.0636 1.32
197.072 C12H9N2O- 3 197.072 -0.2
212.0593 C12H8N2O2- 3 212.0591 0.67
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
67.0191 4071.2 13
68.9982 6468.8 21
69.0346 6630.4 21
71.0139 3796.5 12
72.9932 4466 14
78.0349 26618.2 86
82.0059 12268.1 40
90.0349 29620.5 96
91.019 10365.8 33
91.0302 71424.5 233
92.0268 25959.2 84
93.0346 15211.3 49
93.0459 9638.9 31
95.0139 306184.8 999
97.0295 4425.6 14
106.0061 17270.7 56
106.0299 2525.4 8
107.0378 4194.9 13
108.0217 284626.5 928
115.0552 1863.2 6
116.0503 1989.8 6
118.0298 13378.4 43
122.0248 27723.7 90
123.0088 42623.1 139
131.0378 2940.6 9
136.0164 3258.3 10
139.0555 4224.5 13
141.0711 2809.3 9
143.0503 13114.9 42
158.0485 11697.6 38
167.0502 42177 137
167.0615 7060.7 23
169.066 6178.6 20
183.0453 4528.8 14
183.0565 5790.4 18
195.0567 5967.4 19
196.0638 5602.7 18
197.072 10748.3 35
212.0593 7165.2 23
//
