ACCESSION: EA029914
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; 35%; R=30000; [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 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  94.0651 1 C6H8N+ 94.0651 -0.17
  99.0552 1 C4H7N2O+ 99.0553 -0.7
  108.0444 1 C6H6NO+ 108.0444 -0.19
  134.06 1 C8H8NO+ 134.06 -0.38
  136.0757 1 C8H10NO+ 136.0757 -0.15
  146.0711 1 C8H8N3+ 146.0713 -0.85
  147.0791 1 C8H9N3+ 147.0791 0.35
  148.0871 1 C8H10N3+ 148.0869 1.26
  149.071 1 C8H9N2O+ 149.0709 0.34
  150.0548 1 C8H8NO2+ 150.055 -1.23
  151.0324 1 C7H7N2S+ 151.0324 -0.37
  156.0113 1 C6H6NO2S+ 156.0114 -0.74
  160.0867 1 C9H10N3+ 160.0869 -1.21
  162.0656 1 C8H8N3O+ 162.0662 -3.51
  172.087 1 C10H10N3+ 172.0869 0.39
  176.0275 1 C8H6N3S+ 176.0277 -0.94
  177.0114 1 C8H5N2OS+ 177.0117 -1.7
  188.0818 1 C10H10N3O+ 188.0818 -0.42
  189.0896 1 C10H11N3O+ 189.0897 -0.6
  190.0974 1 C10H12N3O+ 190.0975 -0.57
  191.0816 1 C10H11N2O2+ 191.0815 0.71
  193.043 1 C9H9N2OS+ 193.043 0.05
  194.0382 1 C8H8N3OS+ 194.0383 -0.41
  195.0221 1 C8H7N2O2S+ 195.0223 -0.69
  198.0218 1 C8H8NO3S+ 198.0219 -0.51
  202.0974 1 C11H12N3O+ 202.0975 -0.59
  203.082 1 C11H11N2O2+ 203.0815 2.29
  214.0975 1 C12H12N3O+ 214.0975 -0.09
  216.0325 1 C8H10NO4S+ 216.0325 0.02
  218.0382 1 C10H8N3OS+ 218.0383 -0.23
  219.0223 1 C10H7N2O2S+ 219.0223 0.25
  230.0923 1 C12H12N3O2+ 230.0924 -0.45
  232.1079 1 C12H14N3O2+ 232.1081 -0.49
  236.0487 1 C10H10N3O2S+ 236.0488 -0.48
  254.0593 1 C10H12N3O3S+ 254.0594 -0.43
  278.0593 1 C12H12N3O3S+ 278.0594 -0.39
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  94.0651 9332.1 89
  99.0552 1237.7 11
  108.0444 4955.4 47
  134.06 10705.7 102
  136.0757 104057.3 999
  146.0711 6050 58
  147.0791 2286.7 21
  148.0871 1708 16
  149.071 2275.7 21
  150.0548 1989.1 19
  151.0324 1714.3 16
  156.0113 3063.2 29
  160.0867 5719.7 54
  162.0656 1473.7 14
  172.087 2073.9 19
  176.0275 3571.9 34
  177.0114 1634.7 15
  188.0818 97102 932
  189.0896 16057.4 154
  190.0974 44096.7 423
  191.0816 2673.6 25
  193.043 2632.2 25
  194.0382 50077.4 480
  195.0221 4145.1 39
  198.0218 72859.9 699
  202.0974 10227.2 98
  203.082 1594 15
  214.0975 13191.7 126
  216.0325 1682.7 16
  218.0382 7671.7 73
  219.0223 2420.2 23
  230.0923 29214.2 280
  232.1079 16997.8 163
  236.0487 96284.9 924
  254.0593 13133.6 126
  278.0593 7286.4 69
