MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009415
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009415
RECORD_TITLE: META-NITROBENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: META-NITROBENZOIC ACID
CH$NAME: 3-NITROBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5NO4
CH$EXACT_MASS: 167.02186
CH$SMILES: OC(=O)c(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
CH$LINK: INCHIKEY
AFPHTEQTJZKQAQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0025737
AC$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: splash10-0gb9-9700000000-3935caa792945e368800
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
27 1.38 14
30 29.24 292
37 1.23 12
38 2.31 23
39 18.66 187
45 4.32 43
46 7.04 70
50 10.36 104
51 6.72 67
53 3.45 35
55 1.7 17
62 1.25 13
63 7.23 72
64 2.59 26
65 99.99 999
66 5.83 58
74 7.81 78
75 7.52 75
76 11.92 119
77 2.52 25
79 3.54 35
81 8.58 86
91 1.4 14
92 12.04 120
93 4.51 45
95 1.07 11
103 2.49 25
104 6.62 66
105 1.45 15
107 1.84 18
109 5.41 54
121 27.09 271
122 3.16 32
123 4.73 47
134 1.75 18
135 2.22 22
136 2.37 24
137 8.85 89
138 1.64 16
148 1.45 15
150 42.01 420
151 40.63 406
152 5.96 60
167 34.56 346
168 26.22 262
169 2.32 23
//