MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000202
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000202
RECORD_TITLE: PARA NITROTOLUENE; 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$NAME: PARA NITROTOLUENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO2
CH$EXACT_MASS: 137.04768
CH$SMILES: Cc(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
CH$LINK: INCHIKEY
ZPTVNYMJQHSSEA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5023792
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$SPLASH: splash10-00ku-9200000000-ac122504d1131c854543
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
27 3.47 35
28 2.77 28
30 4.71 47
37 1.18 12
38 3.42 34
39 26.09 261
40 1.83 18
41 6.89 69
50 7.36 74
51 10.6 106
52 2.83 28
53 2.06 21
61 1.71 17
62 4.95 50
63 15.31 153
64 3.65 37
65 79.56 796
66 4.24 42
77 12.25 123
78 2.3 23
79 11.9 119
89 10.42 104
90 3.24 32
91 99.99 999
92 7.6 76
107 18.26 183
108 1.3 13
121 1.59 16
137 66.49 665
138 5.36 54
//
system version 2.2.6-SNAPSHOT