ACCESSION: MSBNK-Keio_Univ-KO008894
RECORD_TITLE: Bentazon; LC-ESI-IT; MS2; m/z: 241; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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
//