MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009944
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009944
RECORD_TITLE: BENZYL METHYL 4-METHYL-4-OCTENEDIOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: BENZYL METHYL 4-METHYL-4-OCTENEDIOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H22O4
CH$EXACT_MASS: 290.15181
CH$SMILES: COC(=O)CCC=C(C)CCC(=O)OCc(c1)cccc1
CH$IUPAC: InChI=1S/C17H22O4/c1-14(7-6-10-16(18)20-2)11-12-17(19)21-13-15-8-4-3-5-9-15/h3-5,7-9H,6,10-13H2,1-2H3/b14-7+
CH$LINK: INCHIKEY
JLDIJNJHXGCWNE-VGOFMYFVSA-N
AC$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: splash10-0006-9400000000-2bf00f770440935d9bb0
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
27 1.6 16
28 0.8 8
29 1.6 16
39 0.31 3
40 0.5 5
41 5 50
42 0.5 5
43 0.73 7
44 0.5 5
45 0.5 5
51 0.8 8
53 0.23 2
55 4.7 47
59 3.3 33
63 0.8 8
65 0.66 7
66 0.5 5
67 4.4 44
68 3.3 33
69 0.05 1
71 1.6 16
77 2.8 28
78 0.5 5
79 0.66 7
80 1.1 11
81 6.6 66
82 2.7 27
83 0.05 1
85 0.8 8
87 0.5 5
89 1.6 16
90 0.16 2
91 99.99 999
92 10.5 105
93 15.6 156
94 0.17 2
95 3.1 31
97 3 30
99 1.9 19
104 0.05 1
105 0.8 8
107 3.1 31
108 0.8 8
110 0.34 3
111 2.3 23
117 0.5 5
120 0.5 5
121 3.47 35
122 4 40
123 1.7 17
125 4.7 47
126 0.05 1
127 0.5 5
139 4.2 42
140 0.5 5
143 0.2 2
148 0.8 8
149 39.8 398
150 4.2 42
151 0.33 3
152 0.8 8
153 0.8 8
154 0.8 8
156 0.11 1
157 1.6 16
167 2 20
176 1.1 11
181 0.63 6
199 16.4 164
200 1.6 16
212 0.4 4
216 0.17 2
217 0.5 5
230 1.2 12
231 0.4 4
240 0.1 1
241 0.9 9
242 0.3 3
244 0.2 2
258 0.09 1
259 0.4 4
272 0.2 2
273 0.4 4
//
system version 2.2.6-SNAPSHOT