MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000210
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000210
RECORD_TITLE: META 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$NAME: META TOLUNITRILE
CH$NAME: 1-METHYL-3-CYANOBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7N
CH$EXACT_MASS: 117.05785
CH$SMILES: N#Cc(c1)cc(C)cc1
CH$IUPAC: InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
CH$LINK: INCHIKEY
BOHCMQZJWOGWTA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6026167
AC$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-9700000000-3a250e178c62c1307b3c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
26 1.57 16
27 5.49 55
37 4.48 45
38 7.84 78
39 24.19 242
40 2.58 26
41 1.57 16
50 8.29 83
51 9.63 96
52 3.36 34
57.5 2.13 21
58 1.34 13
58.5 3.36 34
61 3.36 34
62 7.39 74
63 16.91 169
64 7.73 77
65 4.03 40
74 1.34 13
75 3.36 34
76 3.02 30
77 1.57 16
88 2.46 25
89 23.4 234
90 41.21 412
91 5.26 53
116 62.93 629
117 99.99 999
118 8.96 90
//