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
//