MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001529
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001529
RECORD_TITLE: OCTYL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: OCTYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCCCCOC(C)=O
CH$IUPAC: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
CH$LINK: INCHIKEY
YLYBTZIQSIBWLI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8044202
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-052f-9000000000-ad8f2fb68399e500c0c0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
15 5.66 57
27 11.55 116
28 3.3 33
29 17.29 173
31 1.65 17
39 7.23 72
40 1.57 16
41 34.35 344
42 23.58 236
43 99.99 999
44 3.14 31
53 1.97 20
54 3.93 39
55 36.94 369
56 46.77 468
57 16.51 165
58 3.69 37
61 36 360
62 1.18 12
67 3.3 33
68 9.04 90
69 30.5 305
70 43.86 439
71 7.78 78
73 7.07 71
81 1.18 12
82 8.72 87
83 28.85 289
84 34.98 350
85 2.75 28
87 1.41 14
97 3.14 31
98 2.51 25
101 1.73 17
111 1.57 16
112 23.34 233
113 2.36 24
115 3.77 38
//