ACCESSION: MSBNK-Eawag-EA029905
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-3900000000-9d2a988707a5940deb8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  80.0492 C5H6N+ 1 80.0495 -2.94
  92.0494 C6H6N+ 1 92.0495 -0.5
  93.0334 C6H5O+ 1 93.0335 -1.09
  93.0572 C6H7N+ 1 93.0573 -0.87
  94.065 C6H8N+ 1 94.0651 -0.8
  99.0552 C4H7N2O+ 1 99.0553 -0.8
  106.0649 C7H8N+ 1 106.0651 -2.22
  107.0603 C6H7N2+ 1 107.0604 -1.07
  108.0443 C6H6NO+ 1 108.0444 -0.93
  134.06 C8H8NO+ 2 134.06 -0.52
  136.0754 C8H10NO+ 2 136.0757 -1.99
  146.0711 C8H8N3+ 1 146.0713 -1.53
  147.0789 C8H9N3+ 1 147.0791 -1.22
  148.087 C8H10N3+ 1 148.0869 0.45
  156.0112 C6H6NO2S+ 1 156.0114 -1.26
  160.0868 C9H10N3+ 1 160.0869 -0.84
  162.0659 C8H8N3O+ 1 162.0662 -1.78
  176.0275 C8H6N3S+ 1 176.0277 -1.16
  188.081 C10H10N3O+ 1 188.0818 -4.35
  198.0218 C8H8NO3S+ 1 198.0219 -0.86
  201.066 C11H9N2O2+ 1 201.0659 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
//