MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004372
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004372
RECORD_TITLE: ENDO 1-ETHYL-5-METHYL-6,8-DIOXABICYCLO(3,2,1)OCTAN-3-OL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAGIWARA H, CHEM. RES. INST. OF NON-AQUEOUS SOLUTIONS, TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ENDO 1-ETHYL-5-METHYL-6,8-DIOXABICYCLO(3,2,1)OCTAN-3-OL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16O3
CH$EXACT_MASS: 172.10994
CH$SMILES: CCC(C2)(C1)OC(C)(O2)CC(O)1
CH$IUPAC: InChI=1S/C9H16O3/c1-3-9-5-7(10)4-8(2,12-9)11-6-9/h7,10H,3-6H2,1-2H3
CH$LINK: INCHIKEY
VONWIFAYZFAVMY-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-DX-300
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: splash10-0006-9100000000-8f88f6eddd4f58c7d548
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
27 10.15 102
28 3.33 33
29 23.72 237
30 0.11 1
31 5.8 58
39 8.72 87
40 1.95 20
41 14.1 141
42 5.37 54
43 99.99 999
44 3.61 36
45 3.76 38
53 3.29 33
55 7.09 71
56 1.84 18
57 46.16 462
58 8.96 90
59 2.46 25
67 3.68 37
68 2.1 21
69 7.73 77
70 2.17 22
71 20.56 206
72 11.76 118
73 2.23 22
79 1.4 14
81 2.59 26
82 2.28 23
83 5.61 56
84 7.19 72
85 38.42 384
86 3.26 33
87 1.71 17
88 4.59 46
89 3.87 39
95 6.67 67
96 26.6 266
97 8.93 89
98 2.14 21
99 0.41 4
100 1.2 12
101 5.83 58
109 4.61 46
111 3.17 32
113 6.3 63
114 1.18 12
115 6.88 69
125 2.81 28
126 1.1 11
139 1.47 15
140 3.36 34
141 1.53 15
142 2.41 24
143 4.15 42
154 3.63 36
155 1.29 13
157 3.4 34
172 0.64 6
//