MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001516
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001516
RECORD_TITLE: BENZYL CYANIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: BENZYL CYANIDE
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-014i-9700000000-5b4046338c3b05b9ed39
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
26 1.27 13
28 2.79 28
37 2.76 28
38 4.47 45
39 11.2 112
40 1.66 17
41 1.1 11
49 1.27 13
50 9.01 90
51 13.7 137
52 2.51 25
58.5 2.96 30
61 2.51 25
62 4.98 50
63 11.06 111
64 4.28 43
65 4.87 49
74 2.48 25
75 2.12 21
76 1.78 18
77 6.64 66
78 1.21 12
87 1.49 15
88 2.42 24
89 20.09 201
90 38.95 390
91 7.69 77
115 1.16 12
116 34.22 342
117 99.99 999
118 9.2 92
//
system version 2.2.8-SNAPSHOT