ACCESSION: MSBNK-Eawag-EA029906
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 299

CH$NAME: N4-Acetylsulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₄S
CH$EXACT_MASS: 295.0627
CH$SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
CH$LINK: CAS 21312-10-7
CH$LINK: KEGG C13061
CH$LINK: PUBCHEM CID:65280
CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58771
CH$LINK: COMPTOX DTXSID8049044

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 318.0528
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-067i-9800000000-d3e1feb77306cb5e253c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  79.0543 C6H7+ 1 79.0542 0.42
  80.0494 C5H6N+ 1 80.0495 -0.32
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0336 C6H5O+ 1 93.0335 0.74
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.065 C6H8N+ 1 94.0651 -0.91
  99.0553 C4H7N2O+ 1 99.0553 0.01
  106.0652 C7H8N+ 1 106.0651 0.61
  107.0607 C6H7N2+ 1 107.0604 2.95
  108.0443 C6H6NO+ 1 108.0444 -0.37
  110.0596 C6H8NO+ 1 110.06 -3.73
  131.06 C8H7N2+ 1 131.0604 -2.63
  132.0685 C8H8N2+ 2 132.0682 1.9
  134.06 C8H8NO+ 2 134.06 -0.15
  146.0712 C8H8N3+ 1 146.0713 -0.78
  147.0792 C8H9N3+ 1 147.0791 0.48
  156.0111 C6H6NO2S+ 1 156.0114 -1.7
  160.0868 C9H10N3+ 1 160.0869 -0.52
  161.0018 C4H5N2O3S+ 2 161.0015 1.74
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 222463 999
  79.0543 9094.9 40
  80.0494 7861.2 35
  92.0494 56784.7 254
  93.0336 18430.8 82
  93.0573 43908.8 197
  94.065 20620.9 92
  99.0553 15694.2 70
  106.0652 16747.1 75
  107.0607 9769.7 43
  108.0443 122732.3 551
  110.0596 4108.3 18
  131.06 4685.2 21
  132.0685 5308.8 23
  134.06 136510.3 613
  146.0712 22438.2 100
  147.0792 18522 83
  156.0111 4047.2 18
  160.0868 26988.3 121
  161.0018 3173.2 14
//