MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000200
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000200
RECORD_TITLE: ORTHO 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$NAME: ORTHO NITROTOLUENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO2
CH$EXACT_MASS: 137.04768
CH$SMILES: [O-1][N+1](=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
CH$LINK: INCHIKEY
PLAZTCDQAHEYBI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4025791
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$SPLASH: splash10-01bc-9200000000-784806f929d9f9137b2e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
27 2.93 29
30 1.22 12
38 3.05 31
39 24.39 244
40 1.52 15
41 6.1 61
50 6.1 61
51 11.4 114
52 3.29 33
53 1.95 20
61 1.28 13
62 4.63 46
63 15.79 158
64 6.71 67
65 99.99 999
66 6.83 68
77 16.46 165
78 3.54 35
79 2.44 24
89 16.28 163
90 6.83 68
91 47.93 479
92 45.24 452
93 7.01 70
120 87.8 878
121 7.32 73
137 5 50
138 0.61 6
//