MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007003
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007003
RECORD_TITLE: OCTYL OCTANOATE; 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$NAME: OCTYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H32O2
CH$EXACT_MASS: 256.24023
CH$SMILES: CCCCCCCCOC(=O)CCCCCCC
CH$IUPAC: InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3
CH$LINK: INCHIKEY
DJNTZVRUYMHBTD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3062318
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$SPLASH: splash10-0a4l-9200000000-824d947af760517f1948
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
27 18.75 188
29 35.41 354
31 1.16 12
39 11.14 111
41 71.7 717
42 26.74 267
43 81.34 813
44 1.71 17
45 1.66 17
53 2.94 29
54 4.14 41
55 53.2 532
56 41.55 416
57 99.99 999
58 3.62 36
59 1.8 18
60 13.67 137
61 28.69 287
67 5.25 53
68 9.83 98
69 29.78 298
70 48.15 482
71 30.59 306
72 1.48 15
73 15.31 153
74 1.21 12
81 2.09 21
82 13.81 138
83 40.86 409
84 41.71 417
85 4.48 45
87 4.94 49
89 3.7 37
97 5.77 58
98 3.4 34
101 8.17 82
103 1.72 17
109 1.86 19
111 1.45 15
112 53.58 536
113 4.25 43
115 2.95 30
116 2.17 22
125 1.33 13
127 39.21 392
128 2.92 29
129 1.24 12
144 6.85 69
145 83.68 837
146 5.79 58
157 1.81 18
//