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MassBank Record: KO000333

Benzimidazole; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000333
RECORD_TITLE: Benzimidazole; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 117
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-d19bf07c42eb46d0bdc2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.100 1133664.5 16
  58.600 14851.5 1
  65.000 34653.5 1
  65.900 391089.5 5
  73.000 1599011.5 22
  76.100 29703.0 1
  90.000 1321783.5 18
  91.000 64356.5 1
  98.800 24752.5 1
  114.800 64356.5 1
  116.000 84158.5 1
  116.600 3930697.0 54
  117.000 72470369.5 999
//

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