ACCESSION: MSBNK-LCSB-LU041256
RECORD_TITLE: Sulfaquinoxaline; LC-ESI-QFT; MS2; CE: 90; 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 3548
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3544
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5094929.174805
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$SPLASH: splash10-0006-1900000000-9451c0f7580fb8b887d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.73
  63.9624 O2S- 1 63.9624 -0.16
  66.0098 C2N3- 1 66.0098 1.19
  77.9655 NO2S- 1 77.9655 -0.14
  78.9734 HNO2S- 1 78.9733 0.32
  90.0349 C6H4N- 1 90.0349 -0.11
  91.0428 C6H5N- 1 91.0427 0.16
  92.0505 C6H6N- 1 92.0506 -0.5
  93.0346 C6H5O- 2 93.0346 0.42
  95.0502 C6H7O- 2 95.0502 0.11
  106.041 C5H4N3- 2 106.0411 -0.35
  107.0377 C6H5NO- 2 107.0377 -0.02
  115.0302 C7H3N2- 1 115.0302 0.38
  117.0459 C7H5N2- 1 117.0458 0.31
  118.0299 C7H4NO- 2 118.0298 0.2
  120.0455 C7H6NO- 2 120.0455 0.2
  121.0295 C7H5O2- 2 121.0295 0.34
  123.0453 C7H7O2- 3 123.0452 1.57
  131.0377 C8H5NO- 2 131.0377 -0.06
  132.0215 C8H4O2- 2 132.0217 -1.26
  132.0328 C7H4N2O- 1 132.0329 -0.59
  142.0411 C8H4N3- 2 142.0411 0.16
  144.0567 C8H6N3- 2 144.0567 -0.02
  145.0406 C8H5N2O- 1 145.0407 -0.8
  158.049 C9H6N2O- 1 158.0486 2.46
  171.0563 C10H7N2O- 1 171.0564 -0.38
  184.0513 C10H6N3O- 2 184.0516 -1.86
  197.0593 C11H7N3O- 2 197.0595 -0.93
  198.0676 C11H8N3O- 2 198.0673 1.4
  199.0753 C11H9N3O- 2 199.0751 0.72
  207.0798 C13H9N3- 1 207.0802 -1.91
  208.0882 C13H10N3- 1 208.088 0.76
  232.0755 C14H8N4- 1 232.0754 0.32
  233.083 C14H9N4- 1 233.0833 -0.99
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  61.9706 8962.5 60
  63.9624 25501.1 173
  66.0098 3015.3 20
  77.9655 11074.5 75
  78.9734 2207.4 14
  90.0349 5392 36
  91.0428 1676.7 11
  92.0505 4120 27
  93.0346 50631.4 343
  95.0502 7267.2 49
  106.041 13895.3 94
  107.0377 8466.9 57
  115.0302 10857.8 73
  117.0459 60535 410
  118.0299 83683.5 567
  120.0455 20140.4 136
  121.0295 26240.9 178
  123.0453 5186 35
  131.0377 32749.8 222
  132.0215 3189.4 21
  132.0328 2363.5 16
  142.0411 147226.2 999
  144.0567 120533.4 817
  145.0406 1926.1 13
  158.049 2651.2 17
  171.0563 5115.3 34
  184.0513 2561.6 17
  197.0593 4684.5 31
  198.0676 11462.8 77
  199.0753 1736 11
  207.0798 2144.3 14
  208.0882 3341.7 22
  232.0755 4521.5 30
  233.083 5325.5 36
//