ACCESSION: MSBNK-LCSB-LU104751
RECORD_TITLE: Sulfasalazine; LC-ESI-QFT; MS2; CE: 15; 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 4245
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4244
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 5809553.572266
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: splash10-0002-0009000000-59faa6de701be6590fac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0246 C6H4NO2- 3 122.0248 -1.63
196.0656 C12H8N2O- 3 196.0642 7.02
197.0719 C12H9N2O- 3 197.072 -0.66
212.0596 C12H8N2O2- 4 212.0591 2.11
240.0554 C13H8N2O3- 5 240.054 5.57
241.0618 C13H9N2O3- 4 241.0619 -0.08
289.1097 C17H13N4O- 1 289.1095 0.71
333.0995 C18H13N4O3- 1 333.0993 0.61
353.0713 C17H13N4O3S- 1 353.0714 -0.38
397.0609 C18H13N4O5S- 1 397.0612 -0.72
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
122.0246 6246.5 1
196.0656 19129.3 4
197.0719 215850.6 53
212.0596 4303.9 1
240.0554 17823.8 4
241.0618 50426.5 12
289.1097 19643.3 4
333.0995 7241.3 1
353.0713 46216.4 11
397.0609 4047628.8 999
//
