ACCESSION: MSBNK-HBM4EU-HB001724
RECORD_TITLE: Sulfamoxole; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Sulfamoxole
CH$NAME: 4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N₃O₃S
CH$EXACT_MASS: 267.0678
CH$SMILES: CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)
CH$LINK: CAS 729-99-7
CH$LINK: CHEBI 55548
CH$LINK: KEGG D02516
CH$LINK: PUBCHEM CID:12894
CH$LINK: INCHIKEY CYFLXLSBHQBMFT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12361

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.950 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 268.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 268.075
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0a4i-0900000000-1cdfa299359446f69b81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.35
  70.0649 C4H8N+ 1 70.0651 -2.88
  80.0493 C5H6N+ 1 80.0495 -1.65
  92.0496 C6H6N+ 1 92.0495 0.94
  94.0652 C6H8N+ 1 94.0651 0.74
  108.0445 C6H6NO+ 1 108.0444 1.02
  110.0598 C6H8NO+ 1 110.06 -2.14
  111.0554 C5H7N2O+ 1 111.0553 1.08
  112.022 C5H6NS+ 1 112.0215 3.98
  112.0632 C5H8N2O+ 1 112.0631 1.02
  113.071 C5H9N2O+ 1 113.0709 0.97
  129.0658 C5H9N2O2+ 1 129.0659 -0.06
  140.0166 C6H6NOS+ 1 140.0165 0.89
  156.0115 C6H6NO2S+ 1 156.0114 0.75
  158.027 C6H8NO2S+ 1 158.027 -0.32
  161.1074 C10H13N2+ 1 161.1073 0.35
  162.0915 C10H12NO+ 1 162.0913 0.76
  168.089 C8H12N2O2+ 1 168.0893 -2.25
  175.0173 C5H7N2O3S+ 2 175.0172 0.75
  204.1133 C11H14N3O+ 1 204.1131 0.6
  233.0382 C11H9N2O2S+ 1 233.0379 1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0384 6423.9 4
  70.0649 1480.2 1
  80.0493 2726.8 2
  92.0496 121674.7 93
  94.0652 2203.8 1
  108.0445 286502.3 219
  110.0598 1597.5 1
  111.0554 57692.8 44
  112.022 1329.1 1
  112.0632 18080.2 13
  113.071 188430.7 144
  129.0658 3616.5 2
  140.0166 603303 461
  156.0115 1306583.5 999
  158.027 19402.5 14
  161.1074 13386.8 10
  162.0915 3233 2
  168.089 1675.1 1
  175.0173 21354 16
  204.1133 8840.9 6
  233.0382 2106.1 1
//