ACCESSION: MSBNK-RIKEN-PR100055
RECORD_TITLE: Phytol,mixture of isomers; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Phytol,mixture of isomers
CH$NAME: 3,7,11,15-Tetramethyl-2-hexadecen-1-ol
CH$COMPOUND_CLASS: Alcohol
CH$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$LINK: CHEMSPIDER 4444094
CH$LINK: KAPPAVIEW KPC00898
CH$LINK: KEGG C01389
CH$LINK: KNAPSACK C00003467
CH$LINK: LIPIDMAPS LMPR0104010002
CH$LINK: PUBCHEM CID:5280435
CH$LINK: INCHIKEY BOTWFXYSPFMFNR-PYDDKJGSSA-N
CH$LINK: COMPTOX DTXSID1040586

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.24
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 297.3157
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-1190000000-012d6cbb70838da78175
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  73.0474 196.1 249
  178.9634 27.8 35
  179.0002 32.67 41
  191.0007 115.4 147
  192.9803 83.87 107
  205.0171 66.03 84
  207.0312 91.04 116
  248.9880 275.9 350
  265.0194 240.1 305
  276.9309 39.19 50
  281.0495 786.6 999
  297.0785 30.98 39
  299.0614 24.58 31
//