MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006702
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006702
RECORD_TITLE: METHYL D(-)-3-HYDROXYHEXADECANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: METHYL D(-)-3-HYDROXYHEXADECANOATE
CH$NAME: BETA-HYDROXYPALMITIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H34O3
CH$EXACT_MASS: 286.25079
CH$SMILES: CCCCCCCCCCCCCC(O)CC(=O)OC
CH$IUPAC: InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3
CH$LINK: INCHIKEY
YBTWUESFQWFDMR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20966210
AC$INSTRUMENT: JEOL JMS-D-300
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: splash10-0udi-9800000000-c525f950cb1761d34c28
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
55 2.4 24
56 14.9 149
57 5.6 56
58 1.57 16
59 4.6 46
61 9.3 93
66 1.1 11
67 0.69 7
68 6.8 68
69 12.7 127
70 5.2 52
71 1.66 17
72 1.5 15
74 21.2 212
75 7.9 79
79 0.12 1
80 1.1 11
81 7.1 71
82 9.5 95
83 1.14 11
84 6 60
85 4.7 47
87 4.4 44
94 0.1 1
95 5.7 57
96 9.3 93
97 9.3 93
98 0.47 5
99 1.6 16
100 1.2 12
101 5.6 56
102 0.21 2
103 99.99 999
104 5.1 51
105 1.2 12
109 0.32 3
110 3.9 39
111 4.7 47
112 1.8 18
113 0.23 2
114 2 20
115 1.5 15
123 2.5 25
124 0.24 2
125 2.6 26
127 1.5 15
128 1.6 16
129 0.11 1
137 1.9 19
138 2.3 23
139 1.5 15
141 0.21 2
151 1.1 11
152 2.9 29
153 1.1 11
166 0.13 1
168 1 10
171 1.6 16
192 1.1 11
194 0.4 4
195 1.3 13
236 4.2 42
237 1.9 19
255 0.05 1
268 1.3 13
//