MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003327
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003327
RECORD_TITLE: ISOOCTYL PALMITATE; 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$NAME: ISOOCTYL PALMITATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H48O2
CH$EXACT_MASS: 368.36543
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C
CH$IUPAC: InChI=1S/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(25)26-22-19-16-17-20-23(2)3/h23H,4-22H2,1-3H3
CH$LINK: INCHIKEY
CJSPFDQEYQBDNN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00909862
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$SPLASH: splash10-0a4i-9100000000-b3962716b6fe2f2212d9
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53 2.6 26
54 66.2 662
55 41.4 414
56 99.99 999
57 6.6 66
58 1.4 14
59 7.2 72
60 0.76 8
67 4.8 48
68 5.8 58
69 47.9 479
70 7.14 71
71 79.5 795
72 3.5 35
73 8.4 84
81 0.43 4
82 5.1 51
83 32.3 323
84 45.8 458
85 1.17 12
95 3.6 36
97 15.3 153
98 15.6 156
99 0.42 4
101 3.9 39
111 3.9 39
112 68.4 684
113 1.71 17
129 3.4 34
157 2.6 26
239 8 80
256 0.92 9
257 19.9 199
258 3.5 35
311 1.7 17
368 0.54 5
369 3.2 32
//