MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001649
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001649
RECORD_TITLE: ORTHO-TOLUNITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: ORTHO-TOLUNITRILE
CH$NAME: 1-METHYL-2-CYANOBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7N
CH$EXACT_MASS: 117.05785
CH$SMILES: N#Cc(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
CH$LINK: INCHIKEY
NWPNXBQSRGKSJB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6022050
AC$INSTRUMENT: HITACHI RMU-7M
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-7900000000-d67c49567738ed2f481c
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
27 2.27 23
37 2.2 22
38 3.11 31
39 9.4 94
50 4.47 45
51 5.08 51
52 1.59 16
58.5 2.12 21
61 2.12 21
62 4.02 40
63 10.01 100
64 4.55 46
65 2.12 21
75 2.35 24
76 1.97 20
88 2.5 25
89 25.47 255
90 47.99 480
91 5.23 52
114 1.06 11
115 1.44 14
116 54.44 544
117 99.99 999
118 8.49 85
//