ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001480
RECORD_TITLE: ISOVALERALDEHYDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ISOVALERALDEHYDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₀O
CH$EXACT_MASS: 86.07316
CH$SMILES: O=CCC(C)C
CH$IUPAC: InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
CH$LINK: INCHIKEY YGHRJJRRZDOVPD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021619

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0006-9000000000-3a38c8f6150bf1f43e74
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  14 1.21 12
  15 6.09 61
  26 2.76 28
  27 38.9 389
  28 3.09 31
  29 36.36 364
  31 1.24 12
  37 1.58 16
  38 3.63 36
  39 28.51 285
  40 4.14 41
  41 74.13 741
  42 15.33 153
  43 64.42 644
  44 99.99 999
  45 12.65 127
  50 1.61 16
  51 1.61 16
  53 3.38 34
  55 3.31 33
  56 2.08 21
  57 20.3 203
  58 42.79 428
  59 1.93 19
  60 3.38 34
  68 1.13 11
  69 1.15 12
  71 17.68 177
  85 1.63 16
  86 7.44 74
//