ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006912
RECORD_TITLE: LINALYL PROPIONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: LINALYL PROPIONATE
CH$NAME: 3,7-DIMETHYL-1,6-OCTADIEN-3-YL PROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₂O₂
CH$EXACT_MASS: 210.16198
CH$SMILES: CCC(=O)OC(C)(C=C)CCC=C(C)C
CH$IUPAC: InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
CH$LINK: COMPTOX DTXSID1047574
CH$LINK: INCHIKEY WAQIIHCCEMGYKP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:61098

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0006-9100000000-fa9b80fbc07bb1017509
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  27 10.32 103
  29 27 270
  39 9.05 91
  40 2.38 24
  41 34.34 343
  42 2.21 22
  43 11.71 117
  51 1.11 11
  53 9.05 91
  54 1.06 11
  55 13.64 136
  56 1.22 12
  57 58.84 588
  58 1.78 18
  65 1.51 15
  66 1.1 11
  67 11.04 110
  68 11.61 116
  69 30.24 302
  70 1.68 17
  71 4.21 42
  72 1.21 12
  77 4.24 42
  79 8.75 88
  80 41.64 416
  81 15.03 150
  82 3.1 31
  83 4.11 41
  91 5.56 56
  92 15.38 154
  93 99.99 999
  94 11.89 119
  95 3.66 37
  105 4.15 42
  107 8.66 87
  108 1.66 17
  109 1.45 15
  121 32.82 328
  122 2.85 29
  136 11.47 115
  137 3.23 32
  139 1.04 10
//