ACCESSION: EA029904
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.72
  92.0494 1 C6H6N+ 92.0495 -0.93
  93.0334 1 C6H5O+ 93.0335 -0.98
  93.0572 1 C6H7N+ 93.0573 -0.54
  94.0649 1 C6H8N+ 94.0651 -1.97
  99.0552 1 C4H7N2O+ 99.0553 -1.3
  107.0605 1 C6H7N2+ 107.0604 0.98
  108.0443 1 C6H6NO+ 108.0444 -0.65
  134.06 1 C8H8NO+ 134.06 -0.3
  135.0679 1 C8H9NO+ 135.0679 0.63
  136.0756 1 C8H10NO+ 136.0757 -0.96
  146.0712 1 C8H8N3+ 146.0713 -0.78
  147.0789 1 C8H9N3+ 147.0791 -1.15
  148.0865 1 C8H10N3+ 148.0869 -3
  150.0548 1 C8H8NO2+ 150.055 -1.03
  152.0703 1 C8H10NO2+ 152.0706 -2.27
  156.0112 1 C6H6NO2S+ 156.0114 -1.32
  160.0867 1 C9H10N3+ 160.0869 -1.09
  161.0019 1 C4H5N2O3S+ 161.0015 2.12
  162.0661 1 C8H8N3O+ 162.0662 -0.36
  176.0279 1 C8H6N3S+ 176.0277 0.88
  188.0818 1 C10H10N3O+ 188.0818 -0.42
  189.0899 1 C10H11N3O+ 189.0897 1.3
  190.0974 1 C10H12N3O+ 190.0975 -0.68
  194.0382 1 C8H8N3OS+ 194.0383 -0.46
  198.0217 1 C8H8NO3S+ 198.0219 -1.11
  201.0656 1 C11H9N2O2+ 201.0659 -1.06
  236.0479 1 C10H10N3O2S+ 236.0488 -3.91
  296.0697 1 C12H14N3O4S+ 296.07 -0.69
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0385 42206.2 101
  92.0494 12924.9 30
  93.0334 22602.3 54
  93.0572 43013.4 103
  94.0649 9847.3 23
  99.0552 39154.4 93
  107.0605 5684 13
  108.0443 162590.3 389
  134.06 417179.9 999
  135.0679 3864.6 9
  136.0756 71109.6 170
  146.0712 31341.4 75
  147.0789 22802.4 54
  148.0865 9935.9 23
  150.0548 19001.2 45
  152.0703 2793.7 6
  156.0112 32251.7 77
  160.0867 65936 157
  161.0019 9988.8 23
  162.0661 58332.4 139
  176.0279 10221.1 24
  188.0818 52186.9 124
  189.0899 11869.4 28
  190.0974 19068.9 45
  194.0382 35263.2 84
  198.0217 138655.2 332
  201.0656 7106 17
  236.0479 6481.6 15
  296.0697 18785.5 44
