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MassBank Record: MSBNK-RIKEN_ReSpect-PT100970

(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol, Phytol,mixture of isomers, 3,7,11,15-Tetramethyl-2-hexadecen-1-ol; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT100970
RECORD_TITLE: (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol, Phytol,mixture of isomers, 3,7,11,15-Tetramethyl-2-hexadecen-1-ol; LC-ESI-QTOF; MS2
DATE: 2008.07.24
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
CH$NAME: Phytol,mixture of isomers
CH$NAME: 3,7,11,15-Tetramethyl-2-hexadecen-1-ol
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Phytol
CH$FORMULA: C20H40O
CH$EXACT_MASS: 296.539
CH$SMILES: CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
CH$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
CH$LINK: CAS 150-86-7
CH$LINK: INCHIKEY BOTWFXYSPFMFNR-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
  248.988 275.9 350
  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
//

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