MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006478
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006478
RECORD_TITLE: CITRONELLYL FORMATE; 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$NAME: CITRONELLYL FORMATE
CH$NAME: 3,7-DIMETHYL-6-OCTENYL FORMATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H20O2
CH$EXACT_MASS: 184.14633
CH$SMILES: O=COCCC(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
CH$LINK: INCHIKEY
DZNVIZQPWLDQHI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1044772
AC$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: splash10-014i-9100000000-716f863fe49bf99429d8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
18 1.39 14
27 10.9 109
28 2.51 25
29 10.58 106
31 13.07 131
39 14.3 143
40 3.57 36
41 72.39 724
42 7.8 78
43 9.52 95
45 1.44 14
51 1.55 16
53 10.61 106
54 3.72 37
55 49.32 493
56 20.84 208
57 6.28 63
65 1.62 16
66 1.06 11
67 29.92 299
68 33.35 334
69 99.99 999
70 13.78 138
71 1.68 17
77 1.41 14
79 1.87 19
80 2.08 21
81 39.53 395
82 38.65 387
83 13.01 130
84 1.15 12
94 1.91 19
95 39.85 399
96 11.27 113
97 1.03 10
109 16.72 167
110 6.69 67
123 29.6 296
124 3.03 30
138 21.75 218
139 2.03 20
//