MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000218
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000218
RECORD_TITLE: ORTHO NITRO ANISOLE; 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$NAME: ORTHO NITRO ANISOLE
CH$NAME: ORTHO METHOXY NITROBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO3
CH$EXACT_MASS: 153.04259
CH$SMILES: COc(c1)c(ccc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
CH$LINK: INCHIKEY
CFBYEGUGFPZCNF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020962
AC$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: splash10-0m29-9300000000-b95b0befc18519860016
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
15 1.8 18
27 3.6 36
30 5.54 55
31 2.77 28
37 3.4 34
38 10.95 110
39 11.09 111
41 7.62 76
43 2.08 21
50 17.19 172
51 36.17 362
52 13.58 136
53 5.68 57
55 2.22 22
57 2.01 20
61 2.01 20
62 6.31 63
63 31.39 314
64 35.2 352
65 26.96 270
66 2.22 22
67 2.22 22
74 4.71 47
75 3.47 35
76 7.14 71
77 99.99 999
78 29.11 291
79 8.59 86
80 5.47 55
92 53.29 533
93 16.63 166
94 2.36 24
95 16 160
106 89.19 892
107 6.17 62
108 2.22 22
123 44.21 442
124 5.06 51
153 39.22 392
154 3.6 36
//