ACCESSION: MSBNK-Eawag-EA029910
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-1900000000-0fbf7603e53d83c3c57b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  92.0494 C6H6N+ 1 92.0495 -0.5
  93.0335 C6H5O+ 1 93.0335 -0.34
  93.0572 C6H7N+ 1 93.0573 -0.65
  94.0653 C6H8N+ 1 94.0651 1.32
  99.0552 C4H7N2O+ 1 99.0553 -0.8
  107.0604 C6H7N2+ 1 107.0604 0.61
  108.0443 C6H6NO+ 1 108.0444 -0.56
  134.06 C8H8NO+ 2 134.06 -0.3
  135.0675 C8H9NO+ 2 135.0679 -2.56
  136.0756 C8H10NO+ 2 136.0757 -0.52
  146.0712 C8H8N3+ 1 146.0713 -0.71
  147.0789 C8H9N3+ 1 147.0791 -1.49
  148.0871 C8H10N3+ 1 148.0869 1.12
  150.0547 C8H8NO2+ 2 150.055 -1.97
  156.0113 C6H6NO2S+ 1 156.0114 -0.42
  160.0868 C9H10N3+ 1 160.0869 -0.59
  161.0015 C4H5N2O3S+ 2 161.0015 -0.18
  162.0662 C8H8N3O+ 2 162.0662 -0.17
  176.0274 C8H6N3S+ 1 176.0277 -1.5
  188.0817 C10H10N3O+ 1 188.0818 -0.68
  189.0896 C10H11N3O+ 1 189.0897 -0.28
  190.0972 C10H12N3O+ 1 190.0975 -1.36
  194.038 C8H8N3OS+ 1 194.0383 -1.39
  198.0218 C8H8NO3S+ 1 198.0219 -0.56
  201.0658 C11H9N2O2+ 1 201.0659 -0.37
  218.0375 C10H8N3OS+ 1 218.0383 -3.53
  236.0494 C10H10N3O2S+ 2 236.0488 2.57
  296.0697 C12H14N3O4S+ 1 296.07 -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
//