MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008391
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008391
RECORD_TITLE: HYDROXYCITRONELLAL DIMETHYL 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$NAME: HYDROXYCITRONELLAL DIMETHYL ACETAL
CH$NAME: 3,7-DIMETHYL-7-HYDROXYOCTANAL DIMETHYL ACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H26O3
CH$EXACT_MASS: 218.18819
CH$SMILES: COC(OC)CC(C)CCCC(C)(C)O
CH$IUPAC: InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3
CH$LINK: INCHIKEY
QCJVKUULZGKQDG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4047547
AC$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: splash10-004r-9000000000-87bc8d37143242ccee74
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
15 2.73 27
27 3.65 37
29 7.33 73
31 12.36 124
39 3.87 39
41 15.74 157
42 1.79 18
43 29.66 297
45 8.76 88
47 6.07 61
53 3.44 34
55 16.24 162
56 2.21 22
57 2.45 25
58 7.29 73
59 31.91 319
61 3.41 34
67 2.71 27
68 1.22 12
69 11.1 111
70 1.27 13
71 9.88 99
75 99.99 999
76 2.52 25
79 1.01 10
81 13.01 130
82 1.12 11
83 2 20
85 59.08 591
86 3.68 37
93 1.39 14
95 7.31 73
96 6.65 67
97 4.65 47
98 6.16 62
99 1.02 10
110 1.37 14
111 11.51 115
112 1.67 17
113 1.81 18
121 3.93 39
127 2.41 24
128 1.12 11
137 3.86 39
139 2.24 22
153 1.17 12
168 2.65 27
169 2.99 30
//