MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002422
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002422
RECORD_TITLE: METHYL (6S)-6-METHYL-3-OXO-7-OCTENOATE; 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$NAME: METHYL (6S)-6-METHYL-3-OXO-7-OCTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16O3
CH$EXACT_MASS: 184.10994
CH$SMILES: COC(=O)CC(=O)CCC([H])(C)C=C
CH$IUPAC: InChI=1S/C10H16O3/c1-4-8(2)5-6-9(11)7-10(12)13-3/h4,8H,1,5-7H2,2-3H3/t8-/m0/s1
CH$LINK: INCHIKEY
FXNVRMBZSUERST-QMMMGPOBSA-N
AC$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: splash10-0300-6900000000-9d7d4e55d710ebd42a7a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
43 40 400
55 8.5 85
57 3.6 36
67 0.54 5
68 4 40
69 23.7 237
74 99.99 999
75 0.36 4
80 2.7 27
81 4.9 49
82 8.9 89
83 4 40
84 25 250
88 2.2 22
92 6.3 63
93 1.16 12
95 20.1 201
96 14.3 143
97 4 40
98 0.49 5
101 2.7 27
106 67.5 675
107 9.8 98
108 0.71 7
109 11.2 112
110 82.5 825
111 35 350
112 0.4 4
116 95 950
123 4 40
124 8.9 89
129 2.32 23
134 8.9 89
137 9.4 94
152 10.7 107
155 0.4 4
166 20.1 201
169 7.1 71
184 3.1 31
//
system version 2.2.8-SNAPSHOT