MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006412
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006412
RECORD_TITLE: TETRAHYDROGERANYL BUTYRATE; 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$NAME: TETRAHYDROGERANYL BUTYRATE
CH$NAME: 3,7-DIMETHYLOCTYL BUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H28O2
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCC(=O)OCCC(C)CCCC(C)C
CH$IUPAC: InChI=1S/C14H28O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h12-13H,5-11H2,1-4H3
CH$LINK: INCHIKEY
MHOJKRQFONEPRN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30886995
AC$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: splash10-05fu-9000000000-94e47740ff37ebf9c7e7
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
27 20.37 204
28 1.86 19
29 17.97 180
32 1.11 11
39 8.36 84
40 1.81 18
41 51.27 513
42 12.45 125
43 99.99 999
44 3.58 36
45 1.49 15
53 2.94 29
54 2.58 26
55 47.87 479
56 64.48 645
57 39.73 397
58 1.76 18
60 1.67 17
67 3.5 35
68 3.95 40
69 43.71 437
70 90.12 901
71 77.49 775
72 3 30
73 1.45 15
81 2.79 28
82 2.92 29
83 21.02 210
84 19.63 196
85 9.76 98
86 1.3 13
88 1.96 20
89 32.49 325
90 1.25 13
95 1.27 13
96 3 30
97 11.07 111
98 2.79 28
99 1.27 13
101 1.13 11
111 11.11 111
112 7.67 77
113 1.66 17
115 4.48 45
116 1.2 12
125 3.93 39
140 17.31 173
141 1.57 16
143 2.36 24
158 1.73 17
185 2.14 21
//