MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001865
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001865
RECORD_TITLE: ETHYL 3-HYDROXYOCTADECANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL 3-HYDROXYOCTADECANOATE
CH$NAME: ETHYL BETA-HYDROXYSTEARATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H40O3
CH$EXACT_MASS: 328.29775
CH$SMILES: CCCCCCCCCCCCCCCC(O)CC(=O)OCC
CH$IUPAC: InChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23-4-2/h19,21H,3-18H2,1-2H3
CH$LINK: INCHIKEY
BXRPWBZYLZSTNL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40598971
AC$INSTRUMENT: SHIMADZU QP-1000
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: splash10-066u-9200000000-fb8fee5485b6ce2a5a9d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
39 3.2 32
40 1.3 13
41 36 360
42 11.1 111
43 74 740
44 8.3 83
45 9 90
47 2.6 26
53 1.7 17
54 4.5 45
55 32.1 321
56 9.3 93
57 35.2 352
58 3.3 33
59 1.5 15
60 7 70
61 7.3 73
67 8.6 86
68 7.5 75
69 17.4 174
70 13.2 132
71 37.5 375
72 2.1 21
73 7.1 71
75 7.4 74
79 1 10
81 8.4 84
82 7.8 78
83 11.6 116
84 5.5 55
85 6.1 61
86 1.1 11
87 1.5 15
88 20.5 205
89 22.7 227
95 6.1 61
96 8.2 82
97 8.4 84
98 4 40
99 2.9 29
101 5.2 52
109 2.9 29
110 2.6 26
111 3.6 36
112 1.3 13
114 1.1 11
115 3.3 33
116 1.1 11
117 99.99 999
118 5.4 54
119 1.3 13
123 1.8 18
124 1.4 14
125 1.3 13
127 1.6 16
128 1.2 12
147 1.2 12
149 3 30
155 1.4 14
213 1.3 13
222 2.5 25
239 1.2 12
264 3.2 32
265 2.1 21
281 0.8 8
310 0.9 9
//