MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009659
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009659
RECORD_TITLE: ETHYL 4-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$NAME: ETHYL 4-CYANOBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: CCOC(=O)c(c1)ccc(C#N)c1
CH$IUPAC: InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
CH$LINK: INCHIKEY
JLSSWDFCYXSLQX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10221769
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$SPLASH: splash10-001j-3900000000-0e4c812845badb2063a3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
26 1.7 17
27 8.8 88
29 9.8 98
38 0.1 1
39 1.3 13
40 1 10
43 1.5 15
44 0.16 2
45 17.9 179
50 7.6 76
51 9.9 99
52 0.2 2
74 2.5 25
75 13.7 137
76 9.1 91
101 0.17 2
102 43.2 432
103 10.5 105
104 1.2 12
130 99.99 999
131 11.8 118
132 1 10
147 43 430
148 0.49 5
160 1 10
174 3.5 35
175 30 300
176 3.7 37
//