ACCESSION: MSBNK-Keio_Univ-KO008895
RECORD_TITLE: Bentazon; LC-ESI-IT; MS3; m/z: 241/199; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B072
COMMENT: [MS2] KO008894

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$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0023901

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 241/199
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-91283dd7b030ddea8088
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  80.1 3.08 2
  92.1 108.91 73
  107.1 513.46 345
  113.1 2.23 1
  114.1 6.69 4
  117.0 8.61 6
  120.0 359.17 241
  126.0 3.92 3
  135.0 1487.83 999
  136.1 22.69 15
  136.7 25.45 17
  137.9 31.15 21
  154.0 12.46 8
  178.1 4.23 3
  181.0 7.31 5
  182.0 583.10 392
  199.0 39.15 26
  200.0 39.53 27
  213.4 19.08 13
  217.0 11.46 8
  230.2 1.23 1
  240.1 1.92 1
  250.1 5.00 3
  265.2 1.54 1
//