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MassBank Record: PR100824

Farnesol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100824
RECORD_TITLE: Farnesol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2012.10.22)
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$NAME: Farnesol (mixture of isomers)
CH$NAME: Farnesyl alcohol
CH$NAME: 3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
CH$NAME: 3,7,11-Trimethyldodeca-2,6,10-trien-1-ol
CH$NAME: Dihydrofarnesol
CH$NAME: Stirrup
CH$NAME: Polyprenol
CH$NAME: Farnesol
CH$COMPOUND_CLASS: Prenol Lipids; Isoprenoids
CH$FORMULA: C15H26O
CH$EXACT_MASS: 222.19837
CH$SMILES: OCC=C(C)CCC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
CH$LINK: CAS 4602-84-0
CH$LINK: CHEMSPIDER 392816
CH$LINK: KEGG C01493
CH$LINK: KNAPSACK C00003132
CH$LINK: LIPIDBANK IIP0051
CH$LINK: LIPIDMAPS LMPR0103010001
CH$LINK: PUBCHEM CID:445070
CH$LINK: INCHIKEY CRDAMVZIKSXKFV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3032389

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD 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$FOCUSED_ION: PRECURSOR_M/Z 221.19055
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03k9-0950000000-72b508548203ff469663
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  143.9200 3.668 223
  144.9197 2.537 155
  145.9212 5.682 346
  160.9231 11.02 671
  162.9250 16.4 999
  204.8963 2.535 154
  205.8968 7.066 430
  220.9050 14.41 878
//

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