ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002422
RECORD_TITLE: METHYL (6S)-6-METHYL-3-OXO-7-OCTENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL (6S)-6-METHYL-3-OXO-7-OCTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆O₃
CH$EXACT_MASS: 184.10994
CH$SMILES: COC(=O)CC(=O)CCC([H])(C)C=C
CH$IUPAC: InChI=1S/C10H16O3/c1-4-8(2)5-6-9(11)7-10(12)13-3/h4,8H,1,5-7H2,2-3H3/t8-/m0/s1
CH$LINK: INCHIKEY FXNVRMBZSUERST-QMMMGPOBSA-N

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 13.5 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0300-6900000000-9d7d4e55d710ebd42a7a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  43 40 400
  55 8.5 85
  57 3.6 36
  67 0.54 5
  68 4 40
  69 23.7 237
  74 99.99 999
  75 0.36 4
  80 2.7 27
  81 4.9 49
  82 8.9 89
  83 4 40
  84 25 250
  88 2.2 22
  92 6.3 63
  93 1.16 12
  95 20.1 201
  96 14.3 143
  97 4 40
  98 0.49 5
  101 2.7 27
  106 67.5 675
  107 9.8 98
  108 0.71 7
  109 11.2 112
  110 82.5 825
  111 35 350
  112 0.4 4
  116 95 950
  123 4 40
  124 8.9 89
  129 2.32 23
  134 8.9 89
  137 9.4 94
  152 10.7 107
  155 0.4 4
  166 20.1 201
  169 7.1 71
  184 3.1 31
//