ACCESSION: MSBNK-LCSB-LU041255
RECORD_TITLE: Sulfaquinoxaline; 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 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 3503
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3499
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 6118090.384766
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: splash10-0006-1900000000-0243f35bcfa99d61e686
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.54
63.9625 O2S- 1 63.9624 0.49
66.0098 C2N3- 1 66.0098 0.27
77.9655 NO2S- 1 77.9655 0.25
78.9734 HNO2S- 1 78.9733 0.03
79.9812 H2NO2S- 1 79.9812 0.77
90.0348 C6H4N- 1 90.0349 -0.87
91.0427 C6H5N- 1 91.0427 -0.43
92.0506 C6H6N- 1 92.0506 -0.09
93.0345 C6H5O- 2 93.0346 -1.22
107.0377 C6H5NO- 2 107.0377 0.63
108.0455 C6H6NO- 2 108.0455 0.43
115.0302 C7H3N2- 1 115.0302 0.58
117.0459 C7H5N2- 1 117.0458 0.25
131.0377 C8H5NO- 3 131.0377 0.64
132.0331 C7H4N2O- 1 132.0329 1.14
132.0567 C7H6N3- 2 132.0567 0.18
142.0411 C8H4N3- 2 142.0411 0.16
143.0488 C8H5N3- 2 143.0489 -0.79
144.0567 C8H6N3- 2 144.0567 0.09
145.0407 C8H5N2O- 1 145.0407 -0.38
156.0127 C6H6NO2S- 2 156.0125 1.23
181.0774 C12H9N2- 1 181.0771 1.7
206.0722 C13H8N3- 1 206.0724 -0.74
207.0802 C13H9N3- 1 207.0802 0.16
208.0882 C13H10N3- 1 208.088 0.76
232.0755 C14H8N4- 1 232.0754 0.32
233.0832 C14H9N4- 1 233.0833 -0.2
235.099 C14H11N4- 1 235.0989 0.47
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
61.9706 15754.2 19
63.9625 64139 77
66.0098 4273.2 5
77.9655 50800.7 61
78.9734 9696.3 11
79.9812 8313.6 10
90.0348 5313.2 6
91.0427 5397.7 6
92.0506 26246.9 31
93.0345 1974 2
107.0377 42667.8 51
108.0455 20169.5 24
115.0302 22184.2 26
117.0459 182471.1 221
131.0377 2137.9 2
132.0331 12373.3 15
132.0567 4987.4 6
142.0411 448088.5 544
143.0488 11123.8 13
144.0567 822110.5 999
145.0407 8446.4 10
156.0127 12413.4 15
181.0774 3197.7 3
206.0722 3345.3 4
207.0802 7537.8 9
208.0882 25920.8 31
232.0755 24718 30
233.0832 63857.1 77
235.099 3095.4 3
//
