ACCESSION: MSBNK-LCSB-LU104752
RECORD_TITLE: Sulfasalazine; LC-ESI-QFT; MS2; CE: 30; 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 4237
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4236
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4748699.681641
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: splash10-0002-0921000000-f0008309e4b7bec175a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 -0.02
92.0269 C6H4O- 1 92.0268 2.03
92.0381 C5H4N2- 1 92.038 1.33
93.022 C5H3NO- 2 93.022 -0.17
94.0298 C5H4NO- 2 94.0298 0.12
105.022 C6H3NO- 3 105.022 -0.34
118.03 C7H4NO- 3 118.0298 1.3
121.0169 C6H3NO2- 3 121.0169 0.03
122.0247 C6H4NO2- 3 122.0248 -0.07
148.0404 C8H6NO2- 5 148.0404 -0.33
149.0117 C7H3NO3- 3 149.0118 -0.67
151.0275 C7H5NO3- 3 151.0275 0.28
169.0658 C12H9O- 4 169.0659 -0.57
183.0562 C11H7N2O- 4 183.0564 -1.28
183.0798 C11H9N3- 3 183.0802 -2.06
196.0639 C4H12N4O3S- 3 196.0636 1.55
197.072 C12H9N2O- 3 197.072 -0.28
199.0512 C11H7N2O2- 4 199.0513 -0.36
200.0593 C11H8N2O2- 3 200.0591 0.72
202.0387 C10H6N2O3- 3 202.0384 1.31
212.0591 C12H8N2O2- 3 212.0591 -0.19
240.054 C13H8N2O3- 4 240.054 -0.03
241.0619 C13H9N2O3- 4 241.0619 0.04
248.0827 C15H10N3O- 3 248.0829 -1.03
262.098 C16H12N3O- 1 262.0986 -2.16
289.1095 C17H13N4O- 1 289.1095 0.18
333.0987 C18H13N4O3- 1 333.0993 -1.78
353.0713 C17H13N4O3S- 1 353.0714 -0.2
397.0611 C18H13N4O5S- 1 397.0612 -0.41
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.9985 5565 1
92.0269 15544.6 5
92.0381 13226.7 4
93.022 3455 1
94.0298 5142.9 1
105.022 53718.8 18
118.03 4745.1 1
121.0169 6976.9 2
122.0247 179146.1 60
148.0404 4407.1 1
149.0117 19413.1 6
151.0275 7578.4 2
169.0658 5438.1 1
183.0562 20730.2 6
183.0798 12075.1 4
196.0639 22976.8 7
197.072 2968263 999
199.0512 12720.4 4
200.0593 3418.2 1
202.0387 3251.5 1
212.0591 191604.1 64
240.054 34223.8 11
241.0619 192850.5 64
248.0827 6229.4 2
262.098 3391.1 1
289.1095 435408.5 146
333.0987 11576 3
353.0713 51310.9 17
397.0611 465320.3 156
//
