ACCESSION: EA029912
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 15895304
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 -0.41
  79.054 1 C6H7+ 79.0542 -3.25
  80.0494 1 C5H6N+ 80.0495 -0.94
  92.0494 1 C6H6N+ 92.0495 -0.28
  93.0334 1 C6H5O+ 93.0335 -0.66
  93.0572 1 C6H7N+ 93.0573 -0.87
  94.0651 1 C6H8N+ 94.0651 -0.06
  99.0552 1 C4H7N2O+ 99.0553 -0.8
  106.0651 1 C7H8N+ 106.0651 -0.15
  107.0603 1 C6H7N2+ 107.0604 -0.42
  108.0443 1 C6H6NO+ 108.0444 -0.46
  110.0597 1 C6H8NO+ 110.06 -3.09
  131.0603 1 C8H7N2+ 131.0604 -0.26
  134.0599 1 C8H8NO+ 134.06 -0.75
  143.06 1 C9H7N2+ 143.0604 -2.83
  146.0711 1 C8H8N3+ 146.0713 -0.92
  147.0789 1 C8H9N3+ 147.0791 -1.01
  156.0112 1 C6H6NO2S+ 156.0114 -1
  160.0869 1 C9H10N3+ 160.0869 0.04
  176.0277 1 C8H6N3S+ 176.0277 -0.14
PK$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
