ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006913
RECORD_TITLE: NERYL 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$NAME: NERYL PROPIONATE
CH$NAME: (Z)-3,7-DIMETHYL-2,6-OCTADIENYL PROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₂O₂
CH$EXACT_MASS: 210.16198
CH$SMILES: CCC(=O)OCC([H])=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
CH$LINK: INCHIKEY BYCHQEILESTMQU-XFXZXTDPSA-N
CH$LINK: COMPTOX DTXSID90883167

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$SPLASH: splash10-014l-9100000000-2e0f1e77d40cf1eab2f5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  27 8.86 89
  29 23.9 239
  39 8.88 89
  40 2.61 26
  41 51.54 515
  42 3.12 31
  43 4.11 41
  51 1.17 12
  53 9.52 95
  55 4.61 46
  57 50.23 502
  58 1.28 13
  65 1.73 17
  66 1.06 11
  67 12.65 127
  68 49.18 492
  69 99.99 999
  70 5.6 56
  77 2.88 29
  79 4.91 49
  80 22.78 228
  81 10.57 106
  82 1.28 13
  83 1.25 13
  84 4.9 49
  85 3.29 33
  91 3.01 30
  92 9.64 96
  93 45.23 452
  94 7.42 74
  95 2.75 28
  97 1.15 12
  105 1.54 15
  107 5.68 57
  108 1.4 14
  109 1.02 10
  121 18.49 185
  122 1.75 18
  123 1.91 19
  136 18.12 181
  137 3.45 35
  154 2.06 21
//