MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004744

ETHYL ALPHA-CYANO-GAMMA-KETOVALERATE; EI-B; MS

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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

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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

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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

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MS$FOCUSED_ION: ION_TYPE [M]+*

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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
//