ACCESSION: MSBNK-LCSB-LU104755
RECORD_TITLE: Sulfasalazine; 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 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 4221
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4220
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 5292451.53418
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: splash10-0592-5900000000-982112381f80cf8c0df0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 -0.37
67.019 C4H3O- 1 67.0189 0.83
68.0143 C3H2NO- 1 68.0142 1.18
68.9982 C3HO2- 1 68.9982 0.23
69.0345 C4H5O- 1 69.0346 -0.79
71.014 C3H3O2- 1 71.0139 1.86
72.993 C2HO3- 1 72.9931 -1.19
78.0349 C5H4N- 1 78.0349 -0.32
79.9904 C4O2- 1 79.9904 -0.2
82.0061 C4H2O2- 1 82.006 0.48
90.035 C6H4N- 2 90.0349 0.81
91.019 C6H3O- 1 91.0189 1.2
91.0302 C5H3N2- 1 91.0302 0.33
92.0267 C6H4O- 2 92.0268 -0.21
92.038 C5H4N2- 1 92.038 0.34
93.022 C5H3NO- 2 93.022 0
93.0346 C6H5O- 2 93.0346 0.46
93.0459 C5H5N2- 1 93.0458 0.51
94.0299 C5H4NO- 1 94.0298 1.1
95.0139 C5H3O2- 2 95.0139 0.33
96.0092 C4H2NO2- 2 96.0091 0.75
97.0295 C5H5O2- 2 97.0295 0.33
106.006 C6H2O2- 2 106.006 -0.27
106.0299 C6H4NO- 3 106.0298 0.76
107.0378 C6H5NO- 3 107.0377 1.41
108.0217 C6H4O2- 2 108.0217 0.43
115.0552 C9H7- 2 115.0553 -1.17
116.0508 C8H6N- 3 116.0506 1.65
118.03 C7H4NO- 3 118.0298 1.3
120.0088 C6H2NO2- 3 120.0091 -2.41
121.0172 C6H3NO2- 4 121.0169 2.11
122.0248 C6H4NO2- 3 122.0248 0.31
123.0089 C6H3O3- 2 123.0088 1
136.0168 C7H4O3- 3 136.0166 1.39
139.0556 C11H7- 2 139.0553 2.34
141.0713 C11H9- 2 141.071 2.47
143.0504 C10H7O- 4 143.0502 1.38
144.0455 C9H6NO- 5 144.0455 0.14
148.0404 C8H6NO2- 5 148.0404 -0.03
156.0581 C11H8O- 4 156.0581 0.21
158.0488 C9H6N2O- 3 158.0486 1.63
167.0503 C12H7O- 4 167.0502 0.13
167.0614 C11H7N2- 3 167.0615 -0.44
168.0693 C11H8N2- 2 168.0693 -0.24
169.0659 C12H9O- 4 169.0659 -0.03
183.0454 C12H7O2- 4 183.0452 1.24
183.0564 C11H7N2O- 4 183.0564 -0.03
184.0532 C12H8O2- 4 184.053 1.24
195.0567 C12H7N2O- 3 195.0564 1.73
196.0643 C12H8N2O- 3 196.0642 0.56
197.0721 C12H9N2O- 3 197.072 0.11
199.0516 C11H7N2O2- 4 199.0513 1.33
202.0386 C10H6N2O3- 3 202.0384 1.09
212.0592 C12H8N2O2- 3 212.0591 0.39
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
65.9985 4981.3 15
67.019 3375.5 10
68.0143 2855.4 9
68.9982 8289.8 26
69.0345 9050.3 28
71.014 6763.7 21
72.993 4477.4 14
78.0349 17113.7 54
79.9904 3109.3 9
82.0061 9846.3 31
90.035 27814.3 87
91.019 17518.1 55
91.0302 55199.5 174
92.0267 25630.3 81
92.038 3444 10
93.022 3890.2 12
93.0346 16116.7 50
93.0459 8903.9 28
94.0299 5805.5 18
95.0139 315978 999
96.0092 3875.6 12
97.0295 6254.6 19
106.006 17954.4 56
106.0299 9617.8 30
107.0378 3912.4 12
108.0217 287658.3 909
115.0552 2212.8 6
116.0508 3428.3 10
118.03 13417.6 42
120.0088 2627.1 8
121.0172 2085.6 6
122.0248 185016.2 584
123.0089 33139.5 104
136.0168 2608.8 8
139.0556 4335.1 13
141.0713 6373.1 20
143.0504 15149.1 47
144.0455 4143.1 13
148.0404 2899.4 9
156.0581 3975.3 12
158.0488 10897.1 34
167.0503 88895.8 281
167.0614 7170.7 22
168.0693 2515.4 7
169.0659 26312 83
183.0454 12557.6 39
183.0564 36399.4 115
184.0532 5160.1 16
195.0567 14327.5 45
196.0643 28339.7 89
197.0721 101883.1 322
199.0516 14342 45
202.0386 3768.5 11
212.0592 63861.1 201
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