ACCESSION: MSBNK-Keio_Univ-KO000372
RECORD_TITLE: Bentazon; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B072

CH$NAME: Bentazon
CH$NAME: Bentazone
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: NIKKAJI J1.875I
CH$LINK: PUBCHEM SID:13148
CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0023901

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 239
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0090000000-9b60f224e34be1b5505f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.900 44554.5 1
  61.900 69307.0 1
  79.300 608911.5 1
  90.700 29703.0 1
  96.800 331683.5 1
  100.800 24752.5 1
  113.000 9901.0 1
  116.100 34653.5 1
  116.900 89109.0 1
  127.900 59406.0 1
  128.700 24752.5 1
  132.100 7623770.0 8
  133.100 3762380.0 4
  141.600 44554.5 1
  145.200 178218.0 1
  147.300 821783.0 1
  151.300 24752.5 1
  152.200 14851.5 1
  157.100 138614.0 1
  158.800 14851.5 1
  170.900 14851.5 1
  175.100 42995092.5 47
  177.000 113861.5 1
  195.400 217822.0 1
  196.100 668317.5 1
  197.100 33257459.0 36
  205.200 79208.0 1
  206.200 509901.5 1
  223.000 618812.5 1
  237.400 79208.0 1
  239.200 914703885.0 999
  399.600 103960.5 1
//