MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009147
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009147
RECORD_TITLE: HYDROXYCITRONELLAL DIETHYL ACETAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: HYDROXYCITRONELLAL DIETHYL ACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H30O3
CH$EXACT_MASS: 246.21949
CH$SMILES: CCOC(OCC)CC(C)CCCC(C)(C)O
CH$IUPAC: InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3
CH$LINK: INCHIKEY
XOJDKWNFMFCXNE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00864124
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$SPLASH: splash10-0udi-9400000000-59930f62eb5583d85584
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
16 1.02 10
27 3.69 37
29 9.75 98
31 4.32 43
39 1.88 19
41 6.36 64
42 1.89 19
43 25.77 258
44 3.45 35
45 3.61 36
47 26.43 264
53 1.27 13
55 6.16 62
56 1.72 17
57 4.98 50
58 1.8 18
59 24.48 245
67 1.51 15
69 7.85 79
70 1.28 13
71 13.2 132
72 2.49 25
73 2.25 23
75 33.48 335
76 1.17 12
79 1.31 13
81 16.1 161
82 1.58 16
83 3.35 34
85 3 30
95 6.05 61
96 5.98 60
97 3 30
99 21.29 213
100 1.11 11
103 99.99 999
104 4.67 47
109 1.24 12
110 1 10
111 5.37 54
112 1.24 12
113 1.73 17
121 2.17 22
137 7.62 76
138 1.15 12
139 6.01 60
183 4.88 49
185 1.88 19
//