MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004364
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004364
RECORD_TITLE: 5-METHYL-1-NONYL-6,8-DIOXABICYCLO(3.2.1)OCTAN-3-ONE; 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$NAME: 5-METHYL-1-NONYL-6,8-DIOXABICYCLO(3.2.1)OCTAN-3-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H28O3
CH$EXACT_MASS: 268.20384
CH$SMILES: CCCCCCCCCC(C2)(C1)OC(C)(CC(=O)2)O1
CH$IUPAC: InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-16-12-14(17)11-15(2,19-16)18-13-16/h3-13H2,1-2H3
CH$LINK: INCHIKEY
PIMWQQQJSCEAQD-UHFFFAOYSA-N
AC$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: splash10-0007-9100000000-4475bb06b9833777fde7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
40 2.12 21
41 39.72 397
42 7.22 72
43 99.99 999
44 1.75 18
53 4.96 50
54 5.89 59
55 22.33 223
56 3.78 38
57 9.43 94
58 3.75 38
59 1.48 15
65 1.49 15
66 1.47 15
67 13.34 133
68 9.02 90
69 12.3 123
70 2.53 25
71 15.15 152
72 6.59 66
77 1.33 13
79 5.07 51
80 3.28 33
81 21.24 212
82 7.3 73
83 9.24 92
84 4.07 41
85 7.77 78
91 1.2 12
93 3.14 31
94 2.55 26
95 2.13 21
96 89.65 897
97 10.53 105
98 4.31 43
99 9.84 98
100 2.57 26
107 1.97 20
108 2.38 24
109 38.88 389
110 7.78 78
111 2.99 30
113 2.26 23
114 2.62 26
121 1.2 12
123 1.35 14
138 1.36 14
141 1.21 12
208 2.05 21
//