MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006001
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006001
RECORD_TITLE: METHYL DIHYDROJASMONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: METHYL DIHYDROJASMONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H22O3
CH$EXACT_MASS: 226.15689
CH$SMILES: CCCCCC(C(=O)1)C(CC1)CC(=O)OC
CH$IUPAC: InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
CH$LINK: INCHIKEY
KVWWIYGFBYDJQC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2029325
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-053r-9300000000-62390431d97df2804646
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
15 6.3 63
17 3.3 33
18 15.2 152
26 0.06 1
27 8.2 82
28 3.1 31
29 10 100
30 0.05 1
31 0.7 7
32 0.8 8
39 6.9 69
40 0.18 2
41 20.8 208
42 2.7 27
43 5.8 58
44 0.07 1
45 1.2 12
51 0.9 9
52 0.9 9
53 0.54 5
54 5.3 53
55 13.4 134
56 2.2 22
57 0.15 2
58 0.7 7
59 6.5 65
65 1.6 16
66 0.12 1
67 8.9 89
68 3.9 39
69 7.2 72
70 0.11 1
71 2.3 23
72 0.7 7
73 0.6 6
74 0.73 7
75 5.4 54
76 0.6 6
77 1.7 17
78 0.08 1
79 3.8 38
80 1.2 12
81 5.8 58
82 2.47 25
83 99.99 999
84 7.2 72
85 2.8 28
86 0.06 1
87 1.2 12
91 1.5 15
92 0.7 7
93 0.21 2
94 0.8 8
95 4.7 47
96 8.6 86
97 0.58 6
98 0.8 8
99 1.2 12
101 0.6 6
105 0.09 1
107 0.9 9
108 0.7 7
109 4 40
110 0.17 2
111 1.5 15
112 1.1 11
113 1.3 13
114 0.07 1
115 0.7 7
119 0.8 8
121 0.6 6
123 0.18 2
124 1.3 13
125 0.7 7
127 0.8 8
128 0.09 1
133 0.8 8
134 0.7 7
135 1.1 11
137 0.18 2
138 1.6 16
139 0.6 6
141 1.1 11
149 0.12 1
151 2.4 24
152 2.8 28
153 31.2 312
154 0.36 4
155 1.4 14
156 42.5 425
157 4 40
158 0.07 1
164 0.5 5
165 1.5 15
166 0.7 7
169 0.19 2
194 1.6 16
195 4.2 42
196 0.8 8
197 0.06 1
226 5.9 59
227 1.1 11
//