MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006512
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
//