MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008469
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
//