ACCESSION: MSBNK-LCSB-LU041204
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 7347
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7344
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13.985 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 6101000.9375
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$SPLASH: splash10-0a4l-6900000000-ff6a6951696ddc299a8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.17
  53.0386 C4H5+ 1 53.0386 0.17
  54.0338 C3H4N+ 1 54.0338 0.44
  55.0178 C3H3O+ 1 55.0178 0.06
  65.0386 C5H5+ 1 65.0386 -0.3
  67.0178 C4H3O+ 1 67.0178 -0.52
  67.0416 C4H5N+ 1 67.0417 -0.83
  68.0495 C4H6N+ 1 68.0495 -0.31
  69.0335 C4H5O+ 1 69.0335 -0.28
  74.0963 C4H12N+ 1 74.0964 -1.51
  78.0338 C5H4N+ 1 78.0338 0.3
  79.0178 C5H3O+ 1 79.0178 0.02
  80.0494 C5H6N+ 1 80.0495 -0.54
  81.0335 C5H5O+ 1 81.0335 0.32
  82.0288 C4H4NO+ 1 82.0287 0.89
  83.0491 C5H7O+ 1 83.0491 -1.03
  90.0338 C6H4N+ 1 90.0338 -0.33
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0573 C6H7N+ 1 93.0573 0.4
  94.0651 C6H8N+ 1 94.0651 0.09
  95.0366 C5H5NO+ 2 95.0366 0.77
  96.0444 C5H6NO+ 2 96.0444 0.16
  107.0604 C6H7N2+ 1 107.0604 -0.04
  108.0444 C6H6NO+ 2 108.0444 -0.09
  109.0522 C6H7NO+ 2 109.0522 0.08
  110.06 C6H8NO+ 2 110.06 -0.02
  117.0447 C7H5N2+ 1 117.0447 0.16
  118.0525 C7H6N2+ 1 118.0525 0
  119.0604 C7H7N2+ 1 119.0604 0.29
  120.0556 C6H6N3+ 2 120.0556 0.09
  124.0758 C7H10NO+ 2 124.0757 1.28
  129.0446 C8H5N2+ 2 129.0447 -0.71
  130.0395 C7H4N3+ 2 130.04 -3.82
  131.0605 C8H7N2+ 2 131.0604 1.33
  144.0556 C8H6N3+ 2 144.0556 -0.01
  145.0634 C8H7N3+ 2 145.0634 0
  146.0713 C8H8N3+ 2 146.0713 0.02
  147.0553 C8H7N2O+ 1 147.0553 0.08
  156.0114 C6H6NO2S+ 2 156.0114 -0.12
  161.0706 C9H9N2O+ 1 161.0709 -2.25
  162.0662 C8H8N3O+ 2 162.0662 -0.13
  226.0276 C14H2N4+ 2 226.0274 0.8
  235.0977 C14H11N4+ 1 235.0978 -0.65
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0022 15141.4 5
  53.0386 24929.1 9
  54.0338 20397.3 7
  55.0178 24652.6 9
  65.0386 637331.6 235
  67.0178 5717.7 2
  67.0416 7431 2
  68.0495 423495.3 156
  69.0335 29917.1 11
  74.0963 2913.4 1
  78.0338 49839.4 18
  79.0178 72629.3 26
  80.0494 126978.3 46
  81.0335 4437.6 1
  82.0288 13983.3 5
  83.0491 3657.5 1
  90.0338 3698 1
  92.0495 1764738.9 650
  93.0573 11076.2 4
  94.0651 17553.5 6
  95.0366 16449.2 6
  96.0444 62872.4 23
  107.0604 5829.7 2
  108.0444 2709170.8 999
  109.0522 16660 6
  110.06 633387.7 233
  117.0447 9148.9 3
  118.0525 105212.1 38
  119.0604 11108.3 4
  120.0556 70662.2 26
  124.0758 13723.6 5
  129.0446 13458.9 4
  130.0395 3274.6 1
  131.0605 5260.7 1
  144.0556 45475.5 16
  145.0634 68527.2 25
  146.0713 521722.6 192
  147.0553 55510.7 20
  156.0114 273469.9 100
  161.0706 3472.9 1
  162.0662 8087.8 2
  226.0276 5614.1 2
  235.0977 33128.8 12
//