MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006482
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006482
RECORD_TITLE: CITRONELLYL ACETATE; 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$NAME: CITRONELLYL ACETATE
CH$NAME: 3,7-DIMETHYL-6-OCTENYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H22O2
CH$EXACT_MASS: 198.16198
CH$SMILES: CC(C)=CCCC(C)CCOC(C)=O
CH$IUPAC: InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
CH$LINK: INCHIKEY
JOZKFWLRHCDGJA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5051739
AC$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: splash10-00l6-9100000000-045f190926c18eb95193
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
15 4.37 44
27 10.6 106
28 2.11 21
29 9.84 98
31 1.24 12
39 12.98 130
40 3.36 34
41 80.76 808
42 9.12 91
43 99.99 999
44 2.63 26
45 1.08 11
51 1.61 16
52 1.14 11
53 10.35 104
54 4.33 43
55 46.01 460
56 10.16 102
57 6.86 69
61 4.29 43
65 1.96 20
66 1.4 14
67 46.29 463
68 34.94 349
69 83.14 831
70 8.91 89
71 2.65 27
73 1.94 19
77 1.83 18
79 3.06 31
80 4.14 41
81 72.46 725
82 56.56 566
83 9.84 98
91 1.21 12
93 1.4 14
94 3.5 35
95 64 640
96 12.1 121
97 1.56 16
109 25.09 251
110 6.16 62
111 1.13 11
123 47.52 475
124 4.53 45
137 1.29 13
138 30.42 304
139 2.94 29
//