ACCESSION: MSBNK-Keio_Univ-KO002621
RECORD_TITLE: Carbendazim; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-06rx-5900000000-05ffdb42cffce5ceb2a5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.000 49505.0 16
  64.900 1326734.0 429
  69.400 14851.5 5
  77.300 49505.0 16
  78.000 94059.5 30
  79.000 158416.0 51
  80.000 153465.5 50
  80.400 54455.5 18
  90.100 1787130.5 578
  91.000 99010.0 32
  91.900 1826734.5 591
  103.300 39604.0 13
  105.200 3089112.0 999
  106.200 222772.5 72
  107.100 49505.0 16
  107.900 59406.0 19
  116.900 712872.0 231
  118.100 84158.5 27
  130.900 29703.0 10
  132.100 2470299.5 799
  132.900 163366.5 53
  135.300 24752.5 8
  141.000 24752.5 8
  142.100 44554.5 14
  159.700 267327.0 86
  160.300 1430694.5 463
//