MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004744
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004744
RECORD_TITLE: ETHYL ALPHA-CYANO-GAMMA-KETOVALERATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL ALPHA-CYANO-GAMMA-KETOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H11NO3
CH$EXACT_MASS: 169.07389
CH$SMILES: CCOC(=O)C(C#N)CC(C)=O
CH$IUPAC: InChI=1S/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3
CH$LINK: INCHIKEY
WCOOHFKTZREKRW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90281422
AC$INSTRUMENT: JEOL JMS-D-3000
AC$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$SPLASH: splash10-0006-9100000000-ad7398f4976d5aa0111c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
41 2.75 28
42 99.99 999
43 1.16 12
44 1.74 17
50 2.52 25
51 1.52 15
52 20.57 206
53 1.96 20
80 1.57 16
82 1.38 14
96 1.63 16
98 4.35 44
106 1.42 14
123 1.22 12
124 13.19 132
126 1.34 13
152 1.91 19
169 2.83 28
//