ACCESSION: MSBNK-LCSB-LU063602
RECORD_TITLE: Sulfisoxazole; LC-ESI-QFT; MS2; CE: 30; 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 636
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6542
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6539
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Sulfisoxazole
CH$NAME: 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N₃O₃S
CH$EXACT_MASS: 267.0678
CH$SMILES: CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
CH$LINK: CAS 127-69-5
CH$LINK: CHEBI 102484
CH$LINK: KEGG C07318
CH$LINK: PUBCHEM CID:5344
CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5151

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 12.458 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 268.075
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22949468.375
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$SPLASH: splash10-0a4i-0900000000-2c472a818dc5056e6f29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.43
  54.0338 C3H4N+ 1 54.0338 -0.08
  55.0178 C3H3O+ 1 55.0178 -0.24
  58.0651 C3H8N+ 1 58.0651 -0.77
  62.0185 C2H6S+ 1 62.0185 -0.34
  65.0384 C5H5+ 1 65.0386 -2.13
  68.0494 C4H6N+ 1 68.0495 -0.81
  69.0335 C4H5O+ 1 69.0335 0.23
  70.0651 C4H8N+ 1 70.0651 -0.64
  71.0603 C3H7N2+ 1 71.0604 -0.94
  72.0443 C3H6NO+ 1 72.0444 -0.87
  78.0338 C5H4N+ 1 78.0338 -0.62
  79.0178 C5H3O+ 1 79.0178 -0.1
  85.076 C4H9N2+ 1 85.076 -0.11
  86.06 C4H8NO+ 1 86.06 -0.37
  92.0494 C6H6N+ 2 92.0495 -0.43
  93.0573 C6H7N+ 2 93.0573 -0.16
  94.0651 C6H8N+ 2 94.0651 -0.3
  95.0604 C5H7N2+ 1 95.0604 0.72
  96.0444 C5H6NO+ 1 96.0444 0
  106.0651 C7H8N+ 2 106.0651 0.06
  107.0684 C2H9N3O2+ 1 107.0689 -4.59
  108.0443 C6H6NO+ 1 108.0444 -0.5
  110.06 C6H8NO+ 1 110.06 -0.21
  112.0632 C5H8N2O+ 1 112.0631 0.5
  113.0709 C5H9N2O+ 1 113.0709 -0.55
  120.0556 C6H6N3+ 3 120.0556 -0.09
  140.0163 C6H6NOS+ 1 140.0165 -0.82
  156.0113 C6H6NO2S+ 1 156.0114 -0.5
  162.055 C9H8NO2+ 1 162.055 0.3
  163.0579 C10H11S+ 1 163.0576 1.59
  173.0142 C6H7NO3S+ 2 173.0141 0.6
  174.0215 C6H8NO3S+ 1 174.0219 -2.63
  175.0173 C5H7N2O3S+ 3 175.0172 0.64
  180.0654 C9H10NO3+ 1 180.0655 -0.51
  181.0689 C10H13OS+ 2 181.0682 4.29
  268.0749 C11H14N3O3S+ 1 268.075 -0.56
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0386 5950.9 1
  54.0338 10109.7 2
  55.0178 18113.1 5
  58.0651 8700.6 2
  62.0185 16806.7 4
  65.0384 13716.9 3
  68.0494 140733.6 38
  69.0335 5409.5 1
  70.0651 7046.5 1
  71.0603 55515 15
  72.0443 7044.7 1
  78.0338 13822.6 3
  79.0178 15697.2 4
  85.076 3965.9 1
  86.06 69176.1 19
  92.0494 266748.1 73
  93.0573 4394.3 1
  94.0651 9244.8 2
  95.0604 13693.5 3
  96.0444 59728.3 16
  106.0651 882055.7 244
  107.0684 640390.5 177
  108.0443 890648.3 246
  110.06 40701.6 11
  112.0632 7702.8 2
  113.0709 2819882.2 780
  120.0556 21397.2 5
  140.0163 29596.5 8
  156.0113 3608287 999
  162.055 10984 3
  163.0579 14986.2 4
  173.0142 12506 3
  174.0215 16272.1 4
  175.0173 12296.1 3
  180.0654 97643.6 27
  181.0689 118975.3 32
  268.0749 146791 40
//