MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009629
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009629
RECORD_TITLE: ETHYL 4-CYANO-3,5-DIMETHYLBENZOATE; 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$NAME: ETHYL 4-CYANO-3,5-DIMETHYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H13NO2
CH$EXACT_MASS: 203.09463
CH$SMILES: CCOC(=O)c(c1)cc(C)c(C#N)c(C)1
CH$IUPAC: InChI=1S/C12H13NO2/c1-4-15-12(14)10-5-8(2)11(7-13)9(3)6-10/h5-6H,4H2,1-3H3
CH$LINK: INCHIKEY
PBIVJCCDRQYWSV-UHFFFAOYSA-N
AC$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: splash10-0pdi-1910000000-f55dac394cbd277e289d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
26 1 10
27 6.2 62
29 7 70
39 0.3 3
40 1.7 17
43 1 10
44 5.4 54
45 0.48 5
51 2.7 27
52 1.2 12
53 1.2 12
63 0.22 2
64 1.2 12
65 1.3 13
76 1.7 17
77 1.37 14
78 2.4 24
89 1.3 13
91 1.2 12
101 0.18 2
102 5.3 53
103 16.7 167
104 6.6 66
116 0.37 4
128 4.2 42
129 3.3 33
130 25.2 252
131 0.85 9
144 2 20
157 1.6 16
158 99.99 999
159 1.61 16
160 2 20
174 1 10
175 54.5 545
176 0.62 6
185 1.7 17
188 13 130
189 1.5 15
202 0.12 1
203 42 420
204 6 60
//