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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008469

(Z)-3,7-DIMETHYL-2,6-OCTADIENYL HEPTANOATE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008469
RECORD_TITLE: (Z)-3,7-DIMETHYL-2,6-OCTADIENYL HEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: (Z)-3,7-DIMETHYL-2,6-OCTADIENYL HEPTANOATE
CH$NAME: NERYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H30O2
CH$EXACT_MASS: 266.22458
CH$SMILES: CCCCCCC(=O)OCC([H])=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13-
CH$LINK: INCHIKEY NSMHPPLPBQPIQJ-SSZFMOIBSA-N

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$SPLASH: splash10-00kf-9100000000-1d8a6188844e6c8449f4
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  27 12.21 122
  29 10.69 107
  39 13.72 137
  41 67.46 675
  42 5.41 54
  43 40.56 406
  44 1.07 11
  45 1.2 12
  51 1.83 18
  52 1.21 12
  53 13.56 136
  54 1.36 14
  55 11.6 116
  56 1.74 17
  57 5.52 55
  60 2.94 29
  65 2.44 24
  66 1.54 15
  67 18.63 186
  68 64.08 641
  69 99.99 999
  70 6.63 66
  73 1.62 16
  77 6.76 68
  78 1.38 14
  79 9.7 97
  80 35.85 359
  81 17.42 174
  82 1.8 18
  83 1.69 17
  84 2.35 24
  85 10.11 101
  91 7.31 73
  92 19.08 191
  93 88.61 886
  94 14.38 144
  95 6.09 61
  105 2.51 25
  107 10.23 102
  108 2.66 27
  113 20.55 206
  114 1.49 15
  121 31.64 316
  122 2.56 26
  123 2.42 24
  136 21.36 214
  137 4.61 46
  154 2.44 24
//

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