ACCESSION: EA029901
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  94.065 1 C6H8N+ 94.0651 -1.34
  99.055 1 C4H7N2O+ 99.0553 -3.22
  108.0443 1 C6H6NO+ 108.0444 -0.46
  134.06 1 C8H8NO+ 134.06 -0.6
  136.0756 1 C8H10NO+ 136.0757 -0.52
  146.0711 1 C8H8N3+ 146.0713 -0.98
  147.079 1 C8H9N3+ 147.0791 -0.6
  148.0865 1 C8H10N3+ 148.0869 -2.59
  149.0711 1 C8H9N2O+ 149.0709 1.08
  150.0553 1 C8H8NO2+ 150.055 2.57
  151.0321 1 C7H7N2S+ 151.0324 -2.02
  152.071 1 C8H10NO2+ 152.0706 2.73
  156.0111 1 C6H6NO2S+ 156.0114 -1.64
  160.0867 1 C9H10N3+ 160.0869 -1.59
  162.0666 1 C8H8N3O+ 162.0662 2.23
  172.0864 1 C10H10N3+ 172.0869 -3.33
  176.0276 1 C8H6N3S+ 176.0277 -0.76
  177.0117 1 C8H5N2OS+ 177.0117 0.06
  188.0818 1 C10H10N3O+ 188.0818 -0.31
  189.0895 1 C10H11N3O+ 189.0897 -0.92
  190.0973 1 C10H12N3O+ 190.0975 -0.78
  191.0811 1 C10H11N2O2+ 191.0815 -2.17
  193.0425 1 C9H9N2OS+ 193.043 -2.75
  194.0382 1 C8H8N3OS+ 194.0383 -0.31
  195.0224 1 C8H7N2O2S+ 195.0223 0.49
  198.0217 1 C8H8NO3S+ 198.0219 -0.96
  202.0977 1 C11H12N3O+ 202.0975 0.95
  203.0813 1 C11H11N2O2+ 203.0815 -1.15
  214.0973 1 C12H12N3O+ 214.0975 -0.79
  216.0319 1 C8H10NO4S+ 216.0325 -2.8
  218.038 1 C10H8N3OS+ 218.0383 -0.96
  219.0225 1 C10H7N2O2S+ 219.0223 0.94
  230.0923 1 C12H12N3O2+ 230.0924 -0.62
  232.1079 1 C12H14N3O2+ 232.1081 -0.75
  236.0487 1 C10H10N3O2S+ 236.0488 -0.69
  254.0591 1 C10H12N3O3S+ 254.0594 -1.06
  278.059 1 C12H12N3O3S+ 278.0594 -1.51
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  94.065 28868.7 79
  99.055 3055.6 8
  108.0443 19923.8 55
  134.06 42027.3 116
  136.0756 361490.8 999
  146.0711 20427.1 56
  147.079 9378.8 25
  148.0865 5258.1 14
  149.0711 7849.2 21
  150.0553 4488 12
  151.0321 4405.2 12
  152.071 4132.6 11
  156.0111 26504.2 73
  160.0867 19722.2 54
  162.0666 3500.7 9
  172.0864 9936.8 27
  176.0276 16243.4 44
  177.0117 7502.6 20
  188.0818 329557.4 910
  189.0895 60018.1 165
  190.0973 133900.2 370
  191.0811 12034 33
  193.0425 8284.5 22
  194.0382 174925.2 483
  195.0224 11999.7 33
  198.0217 241619.9 667
  202.0977 38752.8 107
  203.0813 6145.7 16
  214.0973 49527.3 136
  216.0319 10627.1 29
  218.038 24274.8 67
  219.0225 11457.1 31
  230.0923 104797.1 289
  232.1079 69210.8 191
  236.0487 299215.3 826
  254.0591 43198.3 119
  278.059 33335 92
