MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010037
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010037
RECORD_TITLE: 5,9,13,17-TETRAMETHYL 4,8,12,16-OCTADECATETRAENOIC ACID; 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$NAME: 5,9,13,17-TETRAMETHYL 4,8,12,16-OCTADECATETRAENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H36O2
CH$EXACT_MASS: 332.27153
CH$SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H36O2/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)16-9-17-22(23)24/h10,12,14,16H,6-9,11,13,15,17H2,1-5H3,(H,23,24)/b19-12+,20-14+,21-16+
CH$LINK: INCHIKEY
PIJHYAQKPAXLRO-RFRQLJORSA-N
AC$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: splash10-0159-9300000000-662f06b06fd39720487c
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
27 2.35 24
28 6.11 61
29 3.68 37
39 4.34 43
41 28.05 281
43 7.69 77
44 1.43 14
53 4.81 48
55 12.5 125
57 4.34 43
67 11.79 118
68 12.42 124
69 99.99 999
70 6.2 62
71 2.73 27
73 2.41 24
77 2.85 29
79 5.29 53
80 2.66 27
81 60.14 601
82 8.21 82
83 4.29 43
85 6.8 68
91 3.33 33
92 1.99 20
93 17.1 171
94 3.45 35
95 16.93 169
96 1.79 18
97 2.87 29
105 3.4 34
107 11.09 111
108 3.32 33
109 10.87 109
110 1.55 16
111 1.57 16
113 1.32 13
119 3.43 34
121 12.23 122
122 4.26 43
123 10.02 100
124 2.04 20
125 1.27 13
127 2.08 21
133 3.82 38
134 2.04 20
135 16.7 167
136 15.16 152
137 13.08 131
138 1.72 17
147 2.68 27
149 4.32 43
153 4.32 43
161 3.66 37
163 1.27 13
177 2.43 24
179 1.69 17
181 1.53 15
189 1.24 12
193 1.91 19
195 1.52 15
204 1.97 20
206 1.46 15
207 3.26 33
208 1.32 13
221 1.33 13
263 3.52 35
281 0.53 5
289 1.11 11
332 2.18 22
333 0.6 6
//