MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010306
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010306
RECORD_TITLE: META-CYANONITROBENZENE; 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$NAME: META-CYANONITROBENZENE
CH$NAME: 3-NITROBENZONITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H4N2O2
CH$EXACT_MASS: 148.02728
CH$SMILES: N#Cc(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
CH$LINK: INCHIKEY
RUSAWEHOGCWOPG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5060697
AC$INSTRUMENT: HITACHI M-80A
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: splash10-0udi-9500000000-def0a453940f9db2e345
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
14 1.23 12
16 1.23 12
18 1.45 15
26 2.14 21
27 7.55 76
30 77.18 772
37 6.65 67
38 8.12 81
39 9.57 96
46 6.51 65
49 3.99 40
50 25.89 259
51 32.89 329
52 7.54 75
61 2.43 24
62 4.33 43
63 8.04 80
64 5.21 52
73 2.4 24
74 9.65 97
75 44.8 448
76 24.93 249
77 1.56 16
90 21.48 215
91 1.74 17
99 2.95 30
100 1.83 18
101 1.39 14
102 99.99 999
103 8.73 87
116 1.2 12
118 4.68 47
122 1.02 10
132 6.95 70
148 62.31 623
149 11.47 115
150 1.66 17
152 1.35 14
//