ACCESSION: UF020909
RECORD_TITLE: Benzimidazole; APCI-ITFT; MS2; CE: 75; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 209
CH$NAME: Benzimidazole
CH$NAME: 1,3-Benzodiazole
CH$NAME: 1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2
CH$EXACT_MASS: 118.05310
CH$SMILES: N1C=NC2=CC=CC=C12
CH$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: KEGG C02009
CH$LINK: PUBCHEM CID:5798
CH$LINK: INCHIKEY HYZJCKYKOHLVJF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5593
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 119.05968
MS$FOCUSED_ION: PRECURSOR_M/Z 119.06037
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  65.0383 1940.4 1
  91.0539 11772.8 7
  92.0491 27310.9 17
  119.0598 1550482.8 999
