ACCESSION: MSBNK-LCSB-LU041202
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 7334
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7332
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 POSITIVE
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 13.985 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7896082
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: splash10-0a4i-0901000000-aa9965619e669398dacf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.32
65.0384 C5H5+ 1 65.0386 -2.88
68.0495 C4H6N+ 1 68.0495 -0.31
78.0337 C5H4N+ 1 78.0338 -1.55
79.0178 C5H3O+ 1 79.0178 -0.26
92.0494 C6H6N+ 1 92.0495 -1.03
94.0651 C6H8N+ 1 94.0651 0.25
96.0444 C5H6NO+ 2 96.0444 -0.08
108.0444 C6H6NO+ 2 108.0444 -0.23
110.0601 C6H8NO+ 2 110.06 0.33
120.0557 C6H6N3+ 2 120.0556 0.66
144.0555 C8H6N3+ 2 144.0556 -0.65
145.0634 C8H7N3+ 2 145.0634 0
146.0713 C8H8N3+ 2 146.0713 0.23
152.082 C7H10N3O+ 2 152.0818 0.89
156.0113 C6H6NO2S+ 2 156.0114 -0.32
174.0219 C12H2N2+ 2 174.0212 3.68
208.0174 C8H6N3O2S+ 1 208.0175 -0.38
226.0281 C14H2N4+ 2 226.0274 3.09
235.0979 C14H11N4+ 1 235.0978 0.13
237.1135 C14H13N4+ 1 237.1135 -0.02
301.0754 C14H13N4O2S+ 1 301.0754 0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0386 6474.3 1
65.0384 16555.2 2
68.0495 80490.9 13
78.0337 11332.9 1
79.0178 10355.9 1
92.0494 179889.9 31
94.0651 21846.3 3
96.0444 10656.4 1
108.0444 650282.6 112
110.0601 28414.8 4
120.0557 14163.8 2
144.0555 8181.3 1
145.0634 10044.4 1
146.0713 530505.5 91
152.082 7984.4 1
156.0113 5780991 999
174.0219 6492.7 1
208.0174 46199.9 7
226.0281 54394.3 9
235.0979 79203.7 13
237.1135 19299.1 3
301.0754 1131347.2 195
//
