ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006512
RECORD_TITLE: CITRONELLYL VALERATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CITRONELLYL VALERATE
CH$NAME: 3,7-DIMETHYL-6-OCTENYL PENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₈O₂
CH$EXACT_MASS: 240.20893
CH$SMILES: CCCCC(=O)OCCC(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3
CH$LINK: INCHIKEY PFOJEJPZUVQHEH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00864088

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$SPLASH: splash10-05o3-9100000000-3dede51a691444e8a0a7
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  14 1.24 12
  15 1.18 12
  17 2 20
  18 8.98 90
  26 1.23 12
  27 14.04 140
  28 13.1 131
  29 29.59 296
  30 1.23 12
  31 2.59 26
  32 2.38 24
  39 9.51 95
  41 99.99 999
  42 9.24 92
  43 12.11 121
  44 1.86 19
  45 1.95 20
  50 1.14 11
  51 2.5 25
  52 1.46 15
  53 10.39 104
  54 3.79 38
  55 49.46 495
  56 12.22 122
  57 49.21 492
  58 2.16 22
  59 1.35 14
  60 2.72 27
  63 1.09 11
  65 2.78 28
  66 1.76 18
  67 39.56 396
  68 21.89 219
  69 74.57 746
  70 7.44 74
  71 2.62 26
  73 1.68 17
  77 3.61 36
  78 1.18 12
  79 5.49 55
  80 5.72 57
  81 74.55 746
  82 56.98 570
  83 11.39 114
  84 2.03 20
  85 28.85 289
  86 1.7 17
  91 4.39 44
  92 1.21 12
  93 5.27 53
  94 5.28 53
  95 61.93 619
  96 12.23 122
  97 3.39 34
  98 1.15 12
  103 3.38 34
  105 1.8 18
  107 2.57 26
  108 1.82 18
  109 19.41 194
  110 5.25 53
  111 2.3 23
  119 2.11 21
  121 5.12 51
  122 1.2 12
  123 48.59 486
  124 4.47 45
  134 1.38 14
  136 1.47 15
  137 3.59 36
  138 18.92 189
  139 2.71 27
  152 2.25 23
//