ACCESSION: MSBNK-LCSB-LU041254
RECORD_TITLE: Sulfaquinoxaline; LC-ESI-QFT; MS2; CE: 60; 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 3555
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3554
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4614476.891113
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$SPLASH: splash10-0006-0910000000-aadca648224b0daa4440
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9707 NOS- 1 61.9706 1.31
  63.9624 O2S- 1 63.9624 -0.34
  77.9656 NO2S- 1 77.9655 0.35
  78.9734 HNO2S- 1 78.9733 0.23
  79.9812 H2NO2S- 1 79.9812 -0.28
  92.0506 C6H6N- 1 92.0506 0.33
  93.0346 C6H5O- 2 93.0346 -0.32
  95.0502 C6H7O- 2 95.0502 -0.62
  106.041 C5H4N3- 2 106.0411 -0.42
  107.0376 C6H5NO- 2 107.0377 -0.59
  108.0456 C6H6NO- 2 108.0455 0.65
  115.0302 C7H3N2- 1 115.0302 0.25
  117.0458 C7H5N2- 1 117.0458 0.05
  118.0299 C7H4NO- 2 118.0298 0.26
  120.0455 C7H6NO- 2 120.0455 -0.06
  121.0295 C7H5O2- 2 121.0295 -0.04
  123.0451 C7H7O2- 2 123.0452 -0.35
  131.0376 C8H5NO- 2 131.0377 -0.76
  132.0217 C8H4O2- 2 132.0217 0.36
  132.033 C7H4N2O- 1 132.0329 0.8
  132.0565 C7H6N3- 2 132.0567 -1.56
  142.041 C8H4N3- 2 142.0411 -0.17
  143.0489 C8H5N3- 2 143.0489 -0.04
  144.0567 C8H6N3- 2 144.0567 -0.02
  145.0406 C8H5N2O- 1 145.0407 -0.8
  148.0398 C8H6NO2- 2 148.0404 -3.99
  149.0467 C6H5N4O- 2 149.0469 -0.98
  155.0043 C6H5NO2S- 2 155.0046 -2.42
  156.0124 C6H6NO2S- 2 156.0125 -0.33
  158.0487 C9H6N2O- 1 158.0486 1.11
  171.0564 C10H7N2O- 1 171.0564 0.16
  181.0078 C7H5N2O2S- 1 181.0077 0.28
  184.0518 C10H6N3O- 2 184.0516 1.04
  185.0592 C10H7N3O- 2 185.0595 -1.26
  191.0156 C8H5N3OS- 3 191.0159 -1.37
  197.0593 C11H7N3O- 2 197.0595 -0.62
  198.0674 C11H8N3O- 2 198.0673 0.71
  199.0751 C11H9N3O- 2 199.0751 0.11
  200.0829 C11H10N3O- 1 200.0829 0.04
  206.0727 C13H8N3- 1 206.0724 1.63
  207.0802 C13H9N3- 1 207.0802 0.23
  208.0879 C13H10N3- 1 208.088 -0.49
  224.0831 C13H10N3O- 1 224.0829 0.56
  232.0755 C14H8N4- 1 232.0754 0.25
  233.0832 C14H9N4- 1 233.0833 -0.27
  235.099 C14H11N4- 1 235.0989 0.34
  297.0444 C14H9N4O2S- 1 297.0452 -2.66
  299.0605 C14H11N4O2S- 1 299.0608 -1.1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  61.9707 3194.6 6
  63.9624 17162.7 33
  77.9656 19999.9 39
  78.9734 2423.2 4
  79.9812 4788.7 9
  92.0506 17590.7 34
  93.0346 30818.6 60
  95.0502 4871.8 9
  106.041 8345.9 16
  107.0376 18038.2 35
  108.0456 14646.2 28
  115.0302 3289.6 6
  117.0458 111999.4 220
  118.0299 48345.4 95
  120.0455 17104.2 33
  121.0295 51010.2 100
  123.0451 12584.1 24
  131.0376 29403.3 57
  132.0217 7543.4 14
  132.033 8086.9 15
  132.0565 2517.2 4
  142.041 190018.1 373
  143.0489 36945.4 72
  144.0567 508135.1 999
  145.0406 5389.3 10
  148.0398 2470.7 4
  149.0467 6848.7 13
  155.0043 1966.5 3
  156.0124 15899.2 31
  158.0487 6593.9 12
  171.0564 7821.8 15
  181.0078 3088.4 6
  184.0518 3087.7 6
  185.0592 4365.9 8
  191.0156 4386.9 8
  197.0593 5063.5 9
  198.0674 24351.3 47
  199.0751 49242.7 96
  200.0829 6057.5 11
  206.0727 1908.9 3
  207.0802 2725.3 5
  208.0879 44743.7 87
  224.0831 2866.1 5
  232.0755 4971.4 9
  233.0832 66898.2 131
  235.099 19034.6 37
  297.0444 2494.6 4
  299.0605 30556.8 60
//