MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009419
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009419
RECORD_TITLE: PARA-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$NAME: PARA-NITROBENZOIC ACID
CH$NAME: 4-NITROBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5NO4
CH$EXACT_MASS: 167.02186
CH$SMILES: OC(=O)c(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
CH$LINK: INCHIKEY
OTLNPYWUJOZPPA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020966
AC$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: splash10-014i-9500000000-d5292213a48657e97909
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
26 1 10
27 3.91 39
29 1.26 13
30 40.37 404
37 2.98 30
38 5.11 51
39 22.64 226
45 7.83 78
46 6.13 61
49 1.56 16
50 26.05 261
51 18.07 181
52 1.54 15
53 6.46 65
61 1.38 14
62 2.5 25
63 6.29 63
64 3.79 38
65 99.99 999
66 5.72 57
73 2.06 21
74 14.48 145
75 18.17 182
76 17.95 180
77 2.79 28
81 12.61 126
92 5.14 51
93 5.3 53
103 5.53 55
104 7.28 73
105 1.63 16
109 16.28 163
110 1.14 11
120 1.6 16
121 24.2 242
122 2.54 25
135 1.45 15
137 14.56 146
138 1.46 15
150 10.64 106
151 16.22 162
152 1.88 19
167 77.09 771
168 14.55 146
169 1.55 16
//