ACCESSION: MSBNK-Keio_Univ-KO002437
RECORD_TITLE: Benzimidazole; 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 B007

CH$NAME: Benzimidazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₆N₂
CH$EXACT_MASS: 118.05310
CH$SMILES: C1=CC=C2C(=C1)NC=N2
CH$IUPAC: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
CH$LINK: CAS 51-17-2
CH$LINK: CHEBI 3028
CH$LINK: CHEMPDB BZI
CH$LINK: KEGG C02009
CH$LINK: NIKKAJI J2.303E
CH$LINK: PUBCHEM SID:5105
CH$LINK: INCHIKEY HYZJCKYKOHLVJF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8024573

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$FOCUSED_ION: PRECURSOR_M/Z 119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-9000000000-ec3b4c31062d629a0e89
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.100 1668318.5 55
  41.300 54455.5 2
  51.200 712872.0 23
  53.900 64356.5 2
  63.000 777228.5 25
  65.100 30504981.0 999
  66.000 698020.5 23
  67.100 49505.0 2
  70.700 34653.5 1
  74.200 64356.5 2
  74.900 331683.5 11
  76.000 99010.0 3
  77.100 1188120.0 39
  77.600 39604.0 1
  78.900 29703.0 1
  82.900 14851.5 1
  89.300 29703.0 1
  89.800 168317.0 6
  91.000 717822.5 24
  91.900 6198026.0 203
  93.100 29703.0 1
  102.100 212871.5 7
  116.800 29703.0 1
  118.000 400990.5 13
  119.100 1787130.5 59
//