ACCESSION: MSBNK-Eawag-EA029912
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-067i-9800000000-b625988f2d991f84e309
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  79.054 C6H7+ 1 79.0542 -3.25
  80.0494 C5H6N+ 1 80.0495 -0.94
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0334 C6H5O+ 1 93.0335 -0.66
  93.0572 C6H7N+ 1 93.0573 -0.87
  94.0651 C6H8N+ 1 94.0651 -0.06
  99.0552 C4H7N2O+ 1 99.0553 -0.8
  106.0651 C7H8N+ 1 106.0651 -0.15
  107.0603 C6H7N2+ 1 107.0604 -0.42
  108.0443 C6H6NO+ 1 108.0444 -0.46
  110.0597 C6H8NO+ 1 110.06 -3.09
  131.0603 C8H7N2+ 1 131.0604 -0.26
  134.0599 C8H8NO+ 2 134.06 -0.75
  143.06 C9H7N2+ 1 143.0604 -2.83
  146.0711 C8H8N3+ 1 146.0713 -0.92
  147.0789 C8H9N3+ 1 147.0791 -1.01
  156.0112 C6H6NO2S+ 1 156.0114 -1
  160.0869 C9H10N3+ 1 160.0869 0.04
  176.0277 C8H6N3S+ 1 176.0277 -0.14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 118694.7 999
  79.054 3304.7 27
  80.0494 5719.1 48
  92.0494 24562 206
  93.0334 7145.7 60
  93.0572 21388.5 180
  94.0651 5212 43
  99.0552 8839.1 74
  106.0651 10657.5 89
  107.0603 5616.2 47
  108.0443 59759.6 502
  110.0597 2324 19
  131.0603 3178.7 26
  134.0599 68683.2 578
  143.06 1807.2 15
  146.0711 10915.5 91
  147.0789 10181.4 85
  156.0112 2211.2 18
  160.0869 14688 123
  176.0277 2666.4 22
//