ACCESSION: MSBNK-Keio_Univ-KO002619
RECORD_TITLE: Carbendazim; 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 C170

CH$NAME: Carbendazim
CH$NAME: Mecarzole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉N₃O₂
CH$EXACT_MASS: 191.06948
CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
CH$LINK: CAS 10605-21-7
CH$LINK: KEGG C10897
CH$LINK: NIKKAJI J3.120H
CH$LINK: PUBCHEM SID:13080
CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4024729

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-11745a93c352387eea88
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  44.900 24752.5 1
  55.200 69307.0 2
  57.100 118812.0 3
  69.100 84158.5 2
  71.100 84158.5 2
  73.200 84158.5 2
  74.000 34653.5 1
  80.800 118812.0 3
  83.200 153465.5 4
  84.800 19802.0 1
  87.800 59406.0 1
  91.100 39604.0 1
  92.200 331683.5 8
  92.900 34653.5 1
  97.100 89109.0 2
  97.500 19802.0 1
  101.100 44554.5 1
  104.900 391089.5 9
  106.900 54455.5 1
  107.800 19802.0 1
  111.500 133663.5 3
  115.300 103960.5 2
  117.100 282178.5 7
  119.100 207921.0 5
  129.000 49505.0 1
  132.200 1678219.5 39
  133.000 326733.0 8
  135.000 59406.0 1
  141.900 198020.0 5
  146.900 19802.0 1
  147.800 24752.5 1
  157.100 242574.5 6
  159.300 178218.0 4
  160.100 43188162.0 999
  175.400 188119.0 4
  192.300 470297.5 11
//