ACCESSION: MSBNK-LCSB-LU041203
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 7347
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7345
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13.985 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 7364826.125
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$SPLASH: splash10-0a4i-3900000000-9dedd41e0117b784bd20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.33
  53.0386 C4H5+ 1 53.0386 0.75
  54.0338 C3H4N+ 1 54.0338 0.23
  55.0179 C3H3O+ 1 55.0178 1.03
  65.0386 C5H5+ 1 65.0386 -0.19
  67.0178 C4H3O+ 1 67.0178 -0.18
  67.0416 C4H5N+ 1 67.0417 -0.04
  68.0495 C4H6N+ 1 68.0495 -0.09
  69.0335 C4H5O+ 1 69.0335 -0.39
  74.0962 C4H12N+ 1 74.0964 -2.96
  78.0339 C5H4N+ 1 78.0338 0.5
  79.0179 C5H3O+ 1 79.0178 0.22
  80.0495 C5H6N+ 1 80.0495 -0.16
  81.0333 C5H5O+ 2 81.0335 -2.69
  82.0289 C4H4NO+ 1 82.0287 1.36
  92.0495 C6H6N+ 1 92.0495 0.29
  93.0573 C6H7N+ 1 93.0573 0.48
  94.0652 C6H8N+ 1 94.0651 0.9
  95.0366 C5H5NO+ 2 95.0366 0.13
  96.0444 C5H6NO+ 2 96.0444 0.4
  107.0367 C6H5NO+ 2 107.0366 1.51
  107.0604 C6H7N2+ 1 107.0604 0.67
  108.0444 C6H6NO+ 2 108.0444 0.26
  109.0522 C6H7NO+ 2 109.0522 0.15
  110.0601 C6H8NO+ 2 110.06 0.33
  118.0525 C7H6N2+ 1 118.0525 -0.46
  119.0606 C7H7N2+ 1 119.0604 1.76
  120.0557 C6H6N3+ 2 120.0556 0.34
  124.0759 C7H10NO+ 3 124.0757 1.65
  129.0451 C8H5N2+ 2 129.0447 3.2
  144.0557 C8H6N3+ 2 144.0556 0.3
  145.0636 C8H7N3+ 2 145.0634 0.74
  146.0713 C8H8N3+ 2 146.0713 0.44
  147.0554 C8H7N2O+ 1 147.0553 0.91
  152.0821 C7H10N3O+ 2 152.0818 1.59
  156.0114 C6H6NO2S+ 2 156.0114 0.17
  162.0661 C8H8N3O+ 2 162.0662 -0.5
  208.0179 C8H6N3O2S+ 1 208.0175 1.96
  226.0282 C14H2N4+ 2 226.0274 3.7
  235.098 C14H11N4+ 1 235.0978 0.58
  237.1139 C14H13N4+ 1 237.1135 1.98
  301.0753 C14H13N4O2S+ 1 301.0754 -0.4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0022 9227.8 3
  53.0386 25011.6 8
  54.0338 23565.2 8
  55.0179 25877.4 9
  65.0386 165425.7 59
  67.0178 9664.9 3
  67.0416 2795 1
  68.0495 484545.1 174
  69.0335 39832.5 14
  74.0962 3473.8 1
  78.0339 52428.9 18
  79.0179 79805.2 28
  80.0495 31491.4 11
  81.0333 3896.4 1
  82.0289 11708.4 4
  92.0495 1159768.1 417
  93.0573 8717.4 3
  94.0652 30466.1 10
  95.0366 15436.4 5
  96.0444 66155.2 23
  107.0367 3456.7 1
  107.0604 4964.5 1
  108.0444 2777977.2 999
  109.0522 10976.9 3
  110.0601 307245.2 110
  118.0525 25566.7 9
  119.0606 4268.7 1
  120.0557 71411.9 25
  124.0759 5624.1 2
  129.0451 3342.3 1
  144.0557 61820.3 22
  145.0636 83300.3 29
  146.0713 633209.1 227
  147.0554 7307.2 2
  152.0821 6358.2 2
  156.0114 1972197.1 709
  162.0661 14594.2 5
  208.0179 16660.1 5
  226.0282 35250.5 12
  235.098 59830.6 21
  237.1139 9541.5 3
  301.0753 10264.7 3
//