MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006996
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006996
RECORD_TITLE: GERANYL HEXANOATE; 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$NAME: GERANYL HEXANOATE
CH$NAME: 3,7-DIMETHYL-2,6-OCTADIEN-1-YL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H28O2
CH$EXACT_MASS: 252.20893
CH$SMILES: CCCCCC(=O)OCC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+
CH$LINK: INCHIKEY
ARVSCQUZFFSNKF-NTCAYCPXSA-N
CH$LINK: COMPTOX
DTXSID20881398
AC$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-9000000000-2a150d1afd565a86c8b9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
27 12.69 127
29 8.06 81
39 16.32 163
41 66.55 666
42 4.25 43
43 29.58 296
51 2.63 26
52 1.4 14
53 11.97 120
54 1.31 13
55 9.67 97
56 1.46 15
57 1.27 13
60 1.79 18
65 3.29 33
66 1.68 17
67 16.55 166
68 51.59 516
69 99.99 999
70 4.67 47
71 15.96 160
77 6.96 70
78 1.56 16
79 10.22 102
80 21.62 216
81 10.62 106
82 3.08 31
83 1.32 13
84 1.27 13
85 1.19 12
91 6.77 68
92 13.48 135
93 68.08 681
94 10.35 104
95 3.68 37
99 23.43 234
100 1.49 15
105 2.89 29
107 5.64 56
108 1.95 20
109 1.41 14
119 1.09 11
121 21.19 212
122 1.86 19
123 3.77 38
136 13.89 139
137 2.18 22
138 1.27 13
154 1.26 13
//
system version 2.2.6-SNAPSHOT