ACCESSION: EA029905
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.56
  80.0492 1 C5H6N+ 80.0495 -2.94
  92.0494 1 C6H6N+ 92.0495 -0.5
  93.0334 1 C6H5O+ 93.0335 -1.09
  93.0572 1 C6H7N+ 93.0573 -0.87
  94.065 1 C6H8N+ 94.0651 -0.8
  99.0552 1 C4H7N2O+ 99.0553 -0.8
  106.0649 1 C7H8N+ 106.0651 -2.22
  107.0603 1 C6H7N2+ 107.0604 -1.07
  108.0443 1 C6H6NO+ 108.0444 -0.93
  134.06 1 C8H8NO+ 134.06 -0.52
  136.0754 1 C8H10NO+ 136.0757 -1.99
  146.0711 1 C8H8N3+ 146.0713 -1.53
  147.0789 1 C8H9N3+ 147.0791 -1.22
  148.087 1 C8H10N3+ 148.0869 0.45
  156.0112 1 C6H6NO2S+ 156.0114 -1.26
  160.0868 1 C9H10N3+ 160.0869 -0.84
  162.0659 1 C8H8N3O+ 162.0662 -1.78
  176.0275 1 C8H6N3S+ 176.0277 -1.16
  188.081 1 C10H10N3O+ 188.0818 -4.35
  198.0218 1 C8H8NO3S+ 198.0219 -0.86
  201.066 1 C11H9N2O2+ 201.0659 0.93
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0385 147104.6 388
  80.0492 3407.9 9
  92.0494 28047 74
  93.0334 24969.4 66
  93.0572 52060.4 137
  94.065 18990 50
  99.0552 28590.7 75
  106.0649 8939.2 23
  107.0603 6811.2 18
  108.0443 152947.4 404
  134.06 377830.7 999
  136.0754 19895.2 52
  146.0711 35947.8 95
  147.0789 28585.4 75
  148.087 6327.4 16
  156.0112 21795.5 57
  160.0868 55009.4 145
  162.0659 14750 38
  176.0275 9119.7 24
  188.081 6950.7 18
  198.0218 10413.4 27
  201.066 7217.7 19
