ACCESSION: MSBNK-LCSB-LU041252
RECORD_TITLE: Sulfaquinoxaline; 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 412
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3575
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3573
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Sulfaquinoxaline
CH$NAME: 4-amino-N-quinoxalin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12N4O2S
CH$EXACT_MASS: 300.0681
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1
CH$IUPAC: InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)
CH$LINK: CAS
59-40-5
CH$LINK: CHEBI
94719
CH$LINK: PUBCHEM
CID:5338
CH$LINK: INCHIKEY
NHZLNPMOSADWGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5147
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 13.928 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 358.0229
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0608
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4812704.777344
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: splash10-0002-0090000000-ff6394b8ff31d50e0ffe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0506 C6H6N- 1 92.0506 0.57
117.0459 C7H5N2- 1 117.0458 0.25
121.0295 C7H5O2- 2 121.0295 -0.04
142.041 C8H4N3- 2 142.0411 -0.6
143.0488 C8H5N3- 2 143.0489 -0.36
144.0567 C8H6N3- 2 144.0567 0.09
181.0078 C7H5N2O2S- 1 181.0077 0.28
207.0111 C8H5N3O2S- 1 207.0108 1.42
208.0879 C13H10N3- 1 208.088 -0.49
233.0832 C14H9N4- 1 233.0833 -0.27
235.099 C14H11N4- 1 235.0989 0.53
297.0458 C14H9N4O2S- 1 297.0452 2.27
298.053 C14H10N4O2S- 1 298.053 -0.14
299.0608 C14H11N4O2S- 1 299.0608 -0.08
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
92.0506 4797 1
117.0459 62645 16
121.0295 4541.4 1
142.041 15150.7 4
143.0488 37097.6 10
144.0567 50450.4 13
181.0078 16927.2 4
207.0111 5786 1
208.0879 55426.8 15
233.0832 28763.4 7
235.099 95195.2 25
297.0458 3826.6 1
298.053 4296 1
299.0608 3682082.8 999
//
