MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007548
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007548
RECORD_TITLE: CITRONELLYL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKEUCHI T, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: CITRONELLYL ACETATE
CH$NAME: ACETIC ACID 3,7-DIMETHYL-6-OCTEN-1-OL ESTER
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: CAS
150-84-5
CH$LINK: INCHIKEY
JOZKFWLRHCDGJA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5051739
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05o1-9200000000-6c549e192c218d0f0609
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
41 24.52 245
43 50.81 508
55 50.13 501
56 15.32 153
68 54.72 547
69 99.99 999
81 89.31 893
82 79.86 799
95 89.11 891
96 21.98 220
109 34.66 347
110 8.1 81
123 56.82 568
124 4.96 50
138 29.78 298
139 3.59 36
//