ACCESSION: EA029910
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.56
  92.0494 1 C6H6N+ 92.0495 -0.5
  93.0335 1 C6H5O+ 93.0335 -0.34
  93.0572 1 C6H7N+ 93.0573 -0.65
  94.0653 1 C6H8N+ 94.0651 1.32
  99.0552 1 C4H7N2O+ 99.0553 -0.8
  107.0604 1 C6H7N2+ 107.0604 0.61
  108.0443 1 C6H6NO+ 108.0444 -0.56
  134.06 1 C8H8NO+ 134.06 -0.3
  135.0675 1 C8H9NO+ 135.0679 -2.56
  136.0756 1 C8H10NO+ 136.0757 -0.52
  146.0712 1 C8H8N3+ 146.0713 -0.71
  147.0789 1 C8H9N3+ 147.0791 -1.49
  148.0871 1 C8H10N3+ 148.0869 1.12
  150.0547 1 C8H8NO2+ 150.055 -1.97
  156.0113 1 C6H6NO2S+ 156.0114 -0.42
  160.0868 1 C9H10N3+ 160.0869 -0.59
  161.0015 1 C4H5N2O3S+ 161.0015 -0.18
  162.0662 1 C8H8N3O+ 162.0662 -0.17
  176.0274 1 C8H6N3S+ 176.0277 -1.5
  188.0817 1 C10H10N3O+ 188.0818 -0.68
  189.0896 1 C10H11N3O+ 189.0897 -0.28
  190.0972 1 C10H12N3O+ 190.0975 -1.36
  194.038 1 C8H8N3OS+ 194.0383 -1.39
  198.0218 1 C8H8NO3S+ 198.0219 -0.56
  201.0658 1 C11H9N2O2+ 201.0659 -0.37
  218.0375 1 C10H8N3OS+ 218.0383 -3.53
  236.0494 1 C10H10N3O2S+ 236.0488 2.57
  296.0697 1 C12H14N3O4S+ 296.07 -0.86
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0385 22585.1 93
  92.0494 9075.3 37
  93.0335 12113.3 50
  93.0572 22944 95
  94.0653 4238.3 17
  99.0552 20821.2 86
  107.0604 3539.7 14
  108.0443 86027.4 357
  134.06 240684.6 999
  135.0675 2113.4 8
  136.0756 40167.1 166
  146.0712 18846.6 78
  147.0789 13323.8 55
  148.0871 4299.5 17
  150.0547 6814.6 28
  156.0113 19029.5 78
  160.0868 39512.8 164
  161.0015 4560.8 18
  162.0662 31303.9 129
  176.0274 3588.2 14
  188.0817 31686.6 131
  189.0896 7172.9 29
  190.0972 9798.3 40
  194.038 20012.9 83
  198.0218 78299.2 324
  201.0658 2268 9
  218.0375 2770.5 11
  236.0494 3460.1 14
  296.0697 9657 40
