MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005170
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005170
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$LINK: COMPTOX
DTXSID8044202
CH$LINK: INCHIKEY
YLYBTZIQSIBWLI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:8164
AC$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 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-06zc-9000000000-06f9431c8788ad124bc0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
28 1.77 18
29 2.2 22
41 9.58 96
42 27.24 272
43 81.2 812
44 2.2 22
54 3.2 32
55 43.81 438
56 89.09 891
57 26.64 266
58 6.55 66
59 1.65 17
61 76.8 768
62 1.93 19
67 2.75 28
68 19.68 197
69 56.1 561
70 99.99 999
71 15.37 154
73 12.25 123
81 1.28 13
82 18.85 189
83 66 660
84 82.76 828
85 5.96 60
87 2.29 23
97 7.24 72
98 5.77 58
100 1.42 14
101 3.76 38
102 1.33 13
110 1.51 15
111 2.93 29
112 53.86 539
113 5 50
116 9.08 91
123 1.1 11
172 0.32 3
//