MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007549
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007549
RECORD_TITLE: CITRONELLYL BUTYRATE; 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$NAME: CITRONELLYL BUTYRATE
CH$NAME: BUTYRIC ACID 3,7-DIMETHYL-6-OCTEN-1-OL ESTER
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-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: splash10-008a-9300000000-5190c6b3c8ba0a74d864
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
28 2.63 26
41 16.68 167
43 33.84 338
55 32.36 324
57 20.27 203
69 79.96 800
71 53.68 537
81 98.88 989
82 89.5 895
95 99.99 999
96 30.78 308
109 46.08 461
110 11.66 117
123 81.23 812
124 10.19 102
138 41.71 417
139 5.64 56
//