MassBank Record: KO008894



 Bentazon; LC-ESI-IT; MS2; m/z: 241; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008894
RECORD_TITLE: Bentazon; LC-ESI-IT; MS2; m/z: 241; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B072

CH$NAME: Bentazone CH$NAME: Bentazon CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H12N2O3S CH$EXACT_MASS: 240.05686 CH$SMILES: CC(C)N(C(=O)1)S(=O)(=O)Nc(c2)c(ccc2)1 CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: KEGG C10965 CH$LINK: PUBCHEM 13148 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 241 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0002-0900000000-087ea58694b6996568a2 PK$ANNOTATION: m/z struct. num formula mass 199.0 1 1 C7H7N2O3S 199.01774 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 71.2 4.57 1 74.2 3.91 1 80.2 6.29 1 81.1 17.39 1 83.1 11.81 1 85.1 8.52 1 89.1 7.62 1 90.2 2.81 1 92.1 29.48 2 93.1 2.00 1 95.0 1.48 1 97.1 10.05 1 99.1 4.91 1 105.1 7.24 1 107.1 74.77 4 109.1 2.05 1 111.0 4.29 1 113.1 0.95 1 117.1 82.01 5 119.1 240.25 14 120.1 74.72 4 121.1 13.14 1 125.1 19.24 1 126.1 2.67 1 134.1 6.62 1 135.1 621.53 36 136.9 525.90 31 138.0 22.10 1 139.1 5.00 1 140.4 3.76 1 141.9 1.71 1 146.1 2.81 1 149.0 5.33 1 150.4 1.38 1 151.1 9.95 1 155.1 2.00 1 156.0 5.29 1 157.1 4.71 1 161.1 5.67 1 162.6 13.29 1 167.9 4.05 1 169.3 10.62 1 170.0 5.00 1 171.1 10.81 1 172.0 2.76 1 175.8 1.86 1 177.1 37.48 2 179.2 19.14 1 181.0 154.34 9 182.0 121.73 7 183.0 11.05 1 184.1 1.57 1 185.2 1.57 1 186.2 1.38 1 188.1 1.05 1 189.0 4.33 1 194.1 1.95 1 195.1 18.62 1 195.9 9.86 1 199.0 17051.11 999 200.0 112.34 7 202.9 4.05 1 205.1 8.05 1 208.1 1.57 1 209.2 14.67 1 213.0 19.34 1 216.9 3.43 1 218.3 12.53 1 219.5 1.48 1 220.2 3.33 1 221.2 6.19 1 223.1 66.62 4 227.0 1.57 1 229.1 6.52 1 230.0 8.19 1 240.3 20.05 1 241.1 64.81 4 242.7 1.86 1 257.2 10.95 1 259.2 19.72 1 260.0 10.48 1 261.1 9.48 1 263.5 2.33 1 276.4 1.05 1 278.9 1.00 1 284.2 1.90 1 286.9 6.57 1 //