ACCESSION: MSBNK-Keio_Univ-KO000373
RECORD_TITLE: Bentazon; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001r-0920000000-f5afb569ca3b4cfad420
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  40.900 19802.0 1
  41.900 376238.0 2
  48.400 19802.0 1
  58.900 103960.5 1
  62.000 44554.5 1
  69.000 133663.5 1
  76.200 514852.0 3
  77.200 742575.0 4
  78.000 198020.0 1
  78.700 876238.5 5
  80.000 1173268.5 6
  90.200 34653.5 1
  95.900 19802.0 1
  96.900 430693.5 2
  98.900 34653.5 1
  103.300 29703.0 1
  104.100 54455.5 1
  105.000 3712875.0 20
  106.000 64356.5 1
  115.100 74257.5 1
  116.200 1564358.0 8
  117.000 8396048.0 44
  118.400 103960.5 1
  118.900 133663.5 1
  128.700 39604.0 1
  130.200 742575.0 4
  130.500 198020.0 1
  132.100 190193259.5 999
  133.000 92450587.5 486
  133.700 237624.0 1
  145.100 2871290.0 15
  147.100 8351493.5 44
  147.900 54455.5 1
  148.500 24752.5 1
  151.200 64356.5 1
  152.800 24752.5 1
  153.800 495050.0 3
  157.400 287129.0 2
  158.900 108911.0 1
  159.300 153465.5 1
  160.400 282178.5 1
  168.200 163366.5 1
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  175.200 125703096.0 660
  195.800 2787131.5 15
  196.700 21559427.5 113
  197.200 113302093.5 595
  206.400 707921.5 4
  223.300 311881.5 2
  237.700 64356.5 1
  238.300 153465.5 1
  239.200 169114030.5 888
//