MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006410
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006410
RECORD_TITLE: CITRONELLYL 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$NAME: CITRONELLYL BUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H26O2
CH$EXACT_MASS: 226.19328
CH$SMILES: CCCC(=O)OCCC(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
CH$LINK: INCHIKEY
XQPZQXTWYZAXAK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5047405
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$SPLASH: splash10-00rx-9100000000-adf929332f117b653cc7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
15 1.15 12
27 22.35 224
28 2.39 24
29 16.14 161
31 1.46 15
39 17.64 176
40 2.63 26
41 99.99 999
42 11.72 117
43 67.68 677
44 2.23 22
45 2.05 21
51 1.68 17
53 9.48 95
54 3.7 37
55 44.79 448
56 10.41 104
57 10.37 104
60 2.24 22
65 1.48 15
66 1.57 16
67 45.5 455
68 32.95 330
69 84.95 850
70 8.98 90
71 53.09 531
72 1.98 20
73 1.33 13
77 1.56 16
79 2.87 29
80 5.68 57
81 84.05 841
82 65.52 655
83 15.86 159
84 1.33 13
85 1.06 11
89 5.44 54
91 1.73 17
93 4.11 41
95 73.84 738
96 18.08 181
97 2.34 23
99 1.18 12
109 29.51 295
110 6.62 66
111 1.79 18
121 1.25 13
123 64.7 647
124 5.89 59
137 2.77 28
138 34.37 344
139 3.03 30
//