MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008189
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008189
RECORD_TITLE: BENZYL CYANIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
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: CAS
140-29-4
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$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-014i-9700000000-44dc07c52f713661d49d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
18 1.07 11
26 2.14 21
27 3.34 33
28 3.04 30
29 2.05 21
31 3.52 35
32 2.63 26
37 2.39 24
38 4.87 49
39 9.68 97
40 2.33 23
41 1.12 11
49 1.03 10
50 8.98 90
51 12.06 121
52 2.88 29
59 1.27 13
61 2.74 27
62 5.92 59
63 12.73 127
64 4.42 44
65 4.44 44
74 2.85 29
75 2.47 25
76 2.33 23
77 6.18 62
78 1.69 17
86 1.22 12
87 1.69 17
88 2.37 24
89 21.1 211
90 36.73 367
91 8.47 85
116 34.61 346
117 99.99 999
118 9.23 92
//