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BENZYL CYANIDE; EI-B; MS

Mass Spectrum

Chemical Structure

metabolomics-usi visualisation

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006144
RECORD_TITLE: BENZYL CYANIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: BENZYL CYANIDE
CH$NAME: PHENYLACETONITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₇N
CH$EXACT_MASS: 117.05785
CH$SMILES: N#CCc(c1)cccc1
CH$IUPAC: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
CH$LINK: INCHIKEY SUSQOBVLVYHIEX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021492

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-6900000000-9fa568274538519d6221
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39 6.86 69
  41 1.57 16
  51 17.79 178
  52 2.24 22
  63 6.36 64
  77 9.78 98
  78 1.12 11
  90 51.63 516
  91 9.65 97
  116 31.15 312
  117 99.99 999
  118 9.49 95
//

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system version 2.2.8

Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.