MassBank Record: MSBNK-RIKEN-PR010114
ACCESSION: MSBNK-RIKEN-PR010114
RECORD_TITLE: Phytol,mixture of isomers; GC-EI-TOF; MS; 1 TMS; BP:143
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Phytol
CH$NAME: Phytol,mixture of isomers
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C20H40O
CH$EXACT_MASS: 296.30792
CH$SMILES: OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
CH$IUPAC: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
CH$LINK: CAS
150-86-7
CH$LINK: CHEBI
17327
CH$LINK: KEGG
C01389
CH$LINK: PUBCHEM 4582
CH$LINK: INCHIKEY
BOTWFXYSPFMFNR-PYDDKJGSSA-N
CH$LINK: COMPTOX
DTXSID1040586
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 2168.1
AC$CHROMATOGRAPHY: RETENTION_TIME 512.922 sec
MS$FOCUSED_ION: BASE_PEAK 143
MS$FOCUSED_ION: DERIVATIVE_FORM C23H48OSi
MS$FOCUSED_ION: DERIVATIVE_MASS 368.34744
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-006x-9700000000-13462fc1cbd6fd4b40fd
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
60 6 6
61 29 29
62 2 2
63 2 2
64 7 7
65 9 9
66 4 4
67 90 90
68 9 9
69 58 58
70 35 35
71 81 81
72 12 12
73 594 594
74 57 57
75 375 375
76 34 34
77 26 26
78 2 2
79 32 32
80 36 36
81 182 182
82 69 69
83 63 63
84 10 10
85 27 27
86 2 2
87 3 3
88 1 1
89 9 9
90 1 1
91 11 11
92 1 1
93 11 11
94 11 11
95 93 93
96 52 52
97 56 56
98 8 8
99 12 12
100 1 1
101 18 18
102 2 2
103 47 47
104 4 4
105 3 3
107 6 6
108 2 2
109 37 37
110 17 17
111 34 34
112 8 8
113 16 16
114 2 2
115 4 4
116 7 7
117 9 9
118 1 1
121 3 3
122 16 16
123 162 162
124 64 64
125 16 16
126 10 10
127 19 19
128 3 3
129 9 9
130 2 2
131 1 1
135 1 1
136 1 1
137 12 12
138 6 6
139 3 3
140 2 2
141 7 7
142 3 3
143 999 999
144 126 126
145 40 40
146 3 3
149 1 1
150 1 1
151 5 5
152 5 5
153 2 2
155 2 2
156 3 3
157 15 15
158 3 3
165 3 3
166 1 1
167 1 1
169 2 2
179 2 2
180 1 1
181 1 1
182 6 6
183 1 1
185 3 3
193 2 2
196 3 3
197 1 1
213 10 10
214 2 2
278 5 5
279 1 1
353 2 2
//
system version 2.2.8-SNAPSHOT