MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006144
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
//
system version 2.2.8-SNAPSHOT