ACCESSION: MSBNK-LCSB-LU041253
RECORD_TITLE: Sulfaquinoxaline; LC-ESI-QFT; MS2; CE: 45; 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 3538
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3536
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 4609793.041992
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: splash10-0005-0960000000-84d527730ea6e386ee74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9707 NOS- 1 61.9706 1.06
63.9625 O2S- 1 63.9624 0.08
77.9655 NO2S- 1 77.9655 -0.33
79.9811 H2NO2S- 1 79.9812 -0.47
92.0506 C6H6N- 1 92.0506 0.82
93.0346 C6H5O- 2 93.0346 0.5
95.0504 C6H7O- 1 95.0502 1.87
106.0411 C5H4N3- 2 106.0411 -0.14
107.0376 C6H5NO- 2 107.0377 -0.66
108.0455 C6H6NO- 2 108.0455 0.29
117.0458 C7H5N2- 1 117.0458 0.18
118.0299 C7H4NO- 2 118.0298 0.13
120.0454 C7H6NO- 2 120.0455 -0.63
121.0295 C7H5O2- 2 121.0295 -0.04
123.0451 C7H7O2- 2 123.0452 -0.66
131.0378 C8H5NO- 3 131.0377 0.76
132.0217 C8H4O2- 2 132.0217 0.13
132.0328 C7H4N2O- 1 132.0329 -0.7
142.041 C8H4N3- 2 142.0411 -0.27
143.0489 C8H5N3- 2 143.0489 -0.15
144.0567 C8H6N3- 2 144.0567 -0.02
145.0407 C8H5N2O- 1 145.0407 -0.38
148.0404 C8H6NO2- 3 148.0404 -0.07
149.0469 C6H5N4O- 2 149.0469 0.15
155.0047 C6H5NO2S- 2 155.0046 0.04
156.0124 C6H6NO2S- 2 156.0125 -0.43
158.0484 C9H6N2O- 1 158.0486 -0.82
171.056 C10H7N2O- 1 171.0564 -1.98
181.0077 C7H5N2O2S- 1 181.0077 -0.31
181.0775 C12H9N2- 1 181.0771 2.12
184.0519 C10H6N3O- 2 184.0516 1.62
185.0595 C10H7N3O- 2 185.0595 0.31
191.0159 C8H5N3OS- 3 191.0159 0.31
198.0672 C11H8N3O- 2 198.0673 -0.68
199.0751 C11H9N3O- 2 199.0751 -0.05
200.0829 C11H10N3O- 1 200.0829 -0.11
207.011 C8H5N3O2S- 1 207.0108 0.76
208.088 C13H10N3- 1 208.088 -0.27
224.0821 C13H10N3O- 1 224.0829 -3.59
233.0833 C14H9N4- 1 233.0833 0
235.099 C14H11N4- 1 235.0989 0.21
297.0451 C14H9N4O2S- 1 297.0452 -0.1
299.0607 C14H11N4O2S- 1 299.0608 -0.28
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
61.9707 2097.1 4
63.9625 7337.5 14
77.9655 13222.4 26
79.9811 2135 4
92.0506 15635.8 30
93.0346 38532.6 75
95.0504 2368.3 4
106.0411 6229.1 12
107.0376 9929.9 19
108.0455 13020.1 25
117.0458 146063.7 287
118.0299 38656.3 76
120.0454 16876.3 33
121.0295 102596.1 201
123.0451 12547.3 24
131.0378 14097.9 27
132.0217 12740.8 25
132.0328 2625.4 5
142.041 94307.6 185
143.0489 89739 176
144.0567 302226.4 594
145.0407 6771.7 13
148.0404 3284.4 6
149.0469 8120.3 15
155.0047 4264.7 8
156.0124 9041.2 17
158.0484 12632.6 24
171.056 2332.3 4
181.0077 16765.4 32
181.0775 2753.2 5
184.0519 2809.5 5
185.0595 7518.2 14
191.0159 8638.6 16
198.0672 11343.3 22
199.0751 66555.1 130
200.0829 12690.8 24
207.011 4488.6 8
208.088 91126.3 179
224.0821 3951.6 7
233.0833 79516.4 156
235.099 86161.2 169
297.0451 6071.6 11
299.0607 507753.3 999
//
