MassBank Record: PR010114



 Phytol,mixture of isomers; GC-EI-TOF; MS; 1 TMS; BP:143 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 4582
AC$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 //