MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002425
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002425
RECORD_TITLE: ETHYL 3,7-DIHYDROXY-6-METHYLHEPTANOATE; 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$NAME: ETHYL 3,7-DIHYDROXY-6-METHYLHEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O4
CH$EXACT_MASS: 204.13616
CH$SMILES: CCOC(=O)CC(O)CCC(C)CO
CH$IUPAC: InChI=1S/C10H20O4/c1-3-14-10(13)6-9(12)5-4-8(2)7-11/h8-9,11-12H,3-7H2,1-2H3
CH$LINK: INCHIKEY
YPCNANLFKWKHGY-UHFFFAOYSA-N
AC$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: splash10-05mk-6900000000-52d1abf4c8caf027ebfa
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
43 9.8 98
45 2.7 27
56 2.4 24
61 0.32 3
69 5.6 56
70 6.8 68
71 5.1 51
72 0.2 2
74 2.4 24
75 7.8 78
81 7.6 76
82 0.29 3
83 4.9 49
85 3.2 32
86 1.7 17
88 0.83 8
89 15.1 151
94 3.2 32
95 18.2 182
96 0.44 4
97 2 20
98 10 100
99 99.99 999
101 0.46 5
102 3.9 39
109 3.4 34
110 5.9 59
111 0.17 2
112 18.2 182
113 2.2 22
115 11.2 112
116 0.54 5
117 87 870
118 15.6 156
119 2.9 29
122 0.22 2
127 6.3 63
129 2.2 22
130 33.8 338
131 0.37 4
140 4.9 49
141 19.5 195
156 67.5 675
157 1.46 15
168 9.3 93
169 2.4 24
173 3.7 37
174 0.39 4
185 2.2 22
204 9.8 98
//