ACCESSION: MSBNK-RIKEN-PR100372
RECORD_TITLE: cis-Nerolidol; 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$NAME: cis-Nerolidol
CH$NAME: (6Z)-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol
CH$NAME: cis-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
CH$COMPOUND_CLASS: Prenol Lipids; Isoprenoids
CH$FORMULA: C₁₅H₂₆O
CH$EXACT_MASS: 222.19837
CH$SMILES: CC(C)=CCCC(C)=CCCC(C)(O)C=C
CH$IUPAC: InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-
CH$LINK: CAS 3790-78-1
CH$LINK: CHEMSPIDER 4512192
CH$LINK: PUBCHEM CID:5356544
CH$LINK: INCHIKEY FQTLCLSUCSAZDY-KAMYIIQDSA-N
CH$LINK: COMPTOX DTXSID1047239

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 223.20615
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0390000000-64cd94d51161983a9ebd
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  73.0643 189.3 109
  191.0455 831.2 477
  207.0800 1739 999
  209.0598 188.5 108
  223.1143 335.1 193
  225.0956 200.9 115
//