ACCESSION: EA029903
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -1.79
  92.0494 1 C6H6N+ 92.0495 -0.71
  93.0338 1 C6H5O+ 93.0335 3.1
  93.0575 1 C6H7N+ 93.0573 1.82
  94.0648 1 C6H8N+ 94.0651 -3.89
  99.0552 1 C4H7N2O+ 99.0553 -0.8
  108.0445 1 C6H6NO+ 108.0444 0.92
  134.0601 1 C8H8NO+ 134.06 0.37
  135.0678 1 C8H9NO+ 135.0679 -0.11
  136.0757 1 C8H10NO+ 136.0757 0.36
  146.0716 1 C8H8N3+ 146.0713 2.23
  147.0786 1 C8H9N3+ 147.0791 -3.53
  150.0552 1 C8H8NO2+ 150.055 1.37
  156.0115 1 C6H6NO2S+ 156.0114 1.12
  160.087 1 C9H10N3+ 160.0869 0.41
  162.0662 1 C8H8N3O+ 162.0662 0.26
  176.0281 1 C8H6N3S+ 176.0277 2.08
  188.0819 1 C10H10N3O+ 188.0818 0.38
  189.0901 1 C10H11N3O+ 189.0897 2.47
  190.0976 1 C10H12N3O+ 190.0975 0.48
  194.0382 1 C8H8N3OS+ 194.0383 -0.15
  198.022 1 C8H8NO3S+ 198.0219 0.3
  202.0973 1 C11H12N3O+ 202.0975 -0.93
  214.0979 1 C12H12N3O+ 214.0975 2.11
  218.0388 1 C10H8N3OS+ 218.0383 2.66
  230.0928 1 C12H12N3O2+ 230.0924 1.86
  232.1084 1 C12H14N3O2+ 232.1081 1.37
  236.0488 1 C10H10N3O2S+ 236.0488 -0.23
  254.0588 1 C10H12N3O3S+ 254.0594 -2.28
  296.07 1 C12H14N3O4S+ 296.07 -0.01
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0385 6979 12
  92.0494 5509.2 10
  93.0338 6442.9 11
  93.0575 15406.4 28
  94.0648 4080.3 7
  99.0552 24923.2 45
  108.0445 65133.3 119
  134.0601 91875.2 168
  135.0678 5489.5 10
  136.0757 127644.2 234
  146.0716 9883.1 18
  147.0786 6524.7 11
  150.0552 20727.3 38
  156.0115 15795.6 29
  160.087 36225.7 66
  162.0662 34556 63
  176.0281 3787.1 6
  188.0819 103618.1 190
  189.0901 17516.1 32
  190.0976 51094.6 93
  194.0382 54366.7 99
  198.022 196885.8 361
  202.0973 9354.5 17
  214.0979 5332.8 9
  218.0388 4484.7 8
  230.0928 7883 14
  232.1084 16668.4 30
  236.0488 48154.6 88
  254.0588 7308.3 13
  296.07 543507.3 999
