ACCESSION: MSBNK-RIKEN_ReSpect-PS087602
RECORD_TITLE: cis-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol, (6Z)-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol, cis-Nerolidol; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound ChromaDex, ASB-00014291-001 .
COMMENT: PRIMe compound in-house ID S0318
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: cis-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
CH$NAME: (6Z)-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol
CH$NAME: cis-Nerolidol
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Sesquiterpenoid CLASS3 Nerolidol
CH$FORMULA: C₁₅H₂₆O
CH$EXACT_MASS: 222.372
CH$SMILES: CC(=CCCC(=CCCC(C)(C=C)O)C)C
CH$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
CH$LINK: CAS 3790-78-1
CH$LINK: PUBCHEM CID:5356544
CH$LINK: INCHIKEY FQTLCLSUCSAZDY-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 223.23

PK$SPLASH: splash10-0a4i-0090000000-671132fd1c1b1da09b7c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  206.0 50509.0 239
  207.0 211348.0 999
  222.0 10436.0 49
  223.0 30556.0 144
//