MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002449
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002449
RECORD_TITLE: ETHYL (6S)-7-BENZYLOXY-6-METHYL-3-OXO-HEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL (6S)-7-BENZYLOXY-6-METHYL-3-OXO-HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H24O4
CH$EXACT_MASS: 292.16746
CH$SMILES: CCOC(=O)CC(=O)CCC([H])(C)COCc(c1)cccc1
CH$IUPAC: InChI=1S/C17H24O4/c1-3-21-17(19)11-16(18)10-9-14(2)12-20-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14-/m0/s1
CH$LINK: INCHIKEY
LEEPODDEDSUGBS-AWEZNQCLSA-N
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 13.5 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-001i-0900000000-33a2879d974ec92e7638
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
45 1.4 14
69 1.9 19
80 1.5 15
83 0.47 5
85 1.3 13
88 1.4 14
91 15.9 159
92 1.12 11
94 2.9 29
95 1.7 17
96 2.5 25
97 0.5 5
98 3 30
105 1.9 19
106 1.4 14
107 0.62 6
108 5 50
109 1.4 14
110 1.2 12
111 0.75 8
112 4.7 47
113 3.1 31
114 2.1 21
115 0.62 6
122 3.4 34
125 6.2 62
129 2.1 21
130 6.92 69
131 7.5 75
132 3.4 34
133 3.2 32
138 0.15 2
139 9.3 93
140 9.7 97
141 1.7 17
143 3.27 33
144 2.9 29
155 13.7 137
156 1.1 11
157 0.35 4
158 1.7 17
159 1.8 18
166 3.3 33
167 1.09 11
168 18.7 187
169 1.3 13
171 10.9 109
172 0.11 1
183 99.99 999
184 59.6 596
185 24 240
186 0.47 5
187 3.7 37
188 1.1 11
201 14.3 143
233 0.15 2
246 2.7 27
247 2.3 23
274 2 20
292 0.2 2
293 1.4 14
//