MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009660
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009660
RECORD_TITLE: ETHYL 3-CYANOBENZOATE; 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$NAME: ETHYL 3-CYANOBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: CCOC(=O)c(c1)cc(C#N)cc1
CH$IUPAC: InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3
CH$LINK: INCHIKEY
ZKXMKMLGUYSGNS-UHFFFAOYSA-N
AC$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: splash10-0faj-3900000000-0058e3f1346a36897998
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
26 1.8 18
27 11 110
29 12 120
38 0.14 1
39 2.6 26
41 1.6 16
43 2.5 25
44 0.1 1
45 13.4 134
50 8.3 83
51 11 110
52 0.28 3
56 1.3 13
57 1.9 19
63 1.2 12
74 0.28 3
75 15.5 155
76 11 110
77 1.7 17
78 0.4 4
101 1.7 17
102 46 460
103 17.9 179
104 0.17 2
129 1.1 11
130 99.99 999
131 11 110
132 0.1 1
147 46.7 467
148 5.9 59
157 2.7 27
160 0.12 1
174 2.9 29
175 34.9 349
176 4.5 45
//