MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009666
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009666
RECORD_TITLE: ETHYL 3-NITROBENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: THE INSTITUTE OF SCIENTIFIC AND INDUSTRIALRESEARCH
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL 3-NITROBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H9NO4
CH$EXACT_MASS: 195.05316
CH$SMILES: CCOC(=O)c(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
CH$LINK: INCHIKEY
MKBIJCPQTPFQKQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0060692
AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-0ufr-7900000000-fb2d1c43712ed1e5f80a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
26 2.1 21
27 14.1 141
29 24.3 243
30 0.82 8
38 1.9 19
39 5.9 59
43 2 20
45 1.43 14
50 26.1 261
51 7 70
53 1.9 19
62 0.1 1
63 4 40
64 3.9 39
65 27.9 279
66 0.18 2
74 8.2 82
75 21.2 212
76 49.4 494
77 0.73 7
81 2.3 23
92 7.7 77
93 4.2 42
103 0.77 8
104 41.2 412
105 3.9 39
120 1.5 15
121 2.58 26
122 4.6 46
134 13.2 132
135 29.1 291
136 0.26 3
137 5.8 58
149 2 20
150 99.99 999
151 2.36 24
152 2.3 23
165 1.2 12
167 21.9 219
168 0.34 3
178 3.7 37
179 1.2 12
195 34.2 342
196 3.9 39
//