ACCESSION: MSBNK-Keio_Univ-KO002618
RECORD_TITLE: Carbendazim; 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 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 20 V

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

PK$SPLASH: splash10-03di-0900000000-9d9c815da13027c56035
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  54.900 24752.5 1
  57.100 108911.0 2
  58.800 34653.5 1
  63.100 44554.5 1
  69.300 64356.5 1
  70.900 163366.5 4
  72.900 44554.5 1
  80.700 198020.0 4
  82.200 14851.5 1
  82.900 123762.5 3
  83.500 49505.0 1
  85.000 39604.0 1
  85.500 19802.0 1
  87.900 54455.5 1
  88.700 19802.0 1
  91.800 148515.0 3
  92.400 59406.0 1
  95.100 54455.5 1
  97.000 113861.5 3
  98.900 54455.5 1
  100.700 99010.0 2
  101.000 247525.0 6
  104.900 49505.0 1
  110.900 351485.5 8
  113.400 69307.0 2
  115.100 183168.5 4
  116.900 64356.5 1
  118.800 69307.0 2
  122.100 69307.0 2
  125.200 74257.5 2
  129.100 54455.5 1
  130.900 69307.0 2
  133.000 94059.5 2
  133.300 19802.0 1
  139.100 49505.0 1
  143.100 455446.0 10
  148.000 19802.0 1
  157.400 207921.0 5
  160.100 44633708.0 999
  160.900 24752.5 1
  175.100 1678219.5 38
  192.400 21316853.0 477
//