MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010894
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010894
RECORD_TITLE: NONYL 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$NAME: NONYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H34O2
CH$EXACT_MASS: 270.25588
CH$SMILES: CCCCCCCCCOC(=O)CCCCCCC
CH$IUPAC: InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3
CH$LINK: INCHIKEY
HSGQXSBXGSRINJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50228474
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$SPLASH: splash10-0a6u-9200000000-51eca3edc1355a2cb56a
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
26 1 10
27 18.3 183
29 36.5 365
30 1.1 11
31 1 10
39 8.4 84
41 74.3 743
42 25.5 255
43 99.99 999
44 2.1 21
45 1.8 18
53 2.9 29
54 5.2 52
55 64.9 649
56 48.2 482
57 91 910
58 3.6 36
59 1.6 16
60 11.8 118
61 24.4 244
67 6.6 66
68 8.3 83
69 33.5 335
70 39.4 394
71 28.4 284
72 1.5 15
73 14.7 147
74 1.2 12
81 2.5 25
82 15.8 158
83 34.3 343
84 35.3 353
85 18.5 185
86 1 10
87 4.9 49
89 3.6 36
95 1 10
96 4.4 44
97 33.5 335
98 29.8 298
99 1.9 19
101 7.5 75
103 1.9 19
109 2.1 21
111 1.8 18
115 3.3 33
116 2.2 22
125 1.5 15
126 51 510
127 42.2 422
128 3.1 31
129 1.1 11
143 1.1 11
144 7.5 75
145 89.6 896
146 6.8 68
171 2.1 21
//