MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003391
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003391
RECORD_TITLE: OCTYL DECYL ADIPATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: OCTYL DECYL ADIPATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H46O4
CH$EXACT_MASS: 398.33961
CH$SMILES: CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h3-22H2,1-2H3
CH$LINK: INCHIKEY
NWSGBTCJMJADLE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5026839
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-004l-9740000000-64e15d5b605a6683ad48
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
43 33.7 337
44 2 20
54 26.5 265
55 16.9 169
56 29.3 293
58 2.1 21
60 2 20
67 0.28 3
68 3.2 32
69 12.7 127
70 12.2 122
71 1.51 15
73 2.8 28
82 3.1 31
83 10.9 109
84 0.77 8
85 4.9 49
87 15.1 151
97 3.2 32
100 0.77 8
101 13.3 133
102 2.7 27
111 17.7 177
112 0.58 6
128 2.3 23
129 99.99 999
130 5.6 56
147 0.32 3
185 2 20
199 6.8 68
212 4.3 43
213 0.42 4
227 3 30
240 2.5 25
241 37.8 378
242 0.61 6
243 1 10
259 9.1 91
269 19.3 193
270 0.39 4
287 5.1 51
//