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MassBank Record: PS074603

1,16-Hexadecanediol, 1,16-Dihydroxyhexadecane, Hexadecamethylene glycol; LC-ESI-QQ; MS2

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

ACCESSION: PS074603
RECORD_TITLE: 1,16-Hexadecanediol, 1,16-Dihydroxyhexadecane, Hexadecamethylene glycol; 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 Fluka(Aldrich), 52236(177482).
COMMENT: PRIMe compound in-house ID S0144
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$NAME: 1,16-Hexadecanediol
CH$NAME: 1,16-Dihydroxyhexadecane
CH$NAME: Hexadecamethylene glycol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Alkane
CH$FORMULA: C16H34O2
CH$EXACT_MASS: 258.446
CH$SMILES: C(CCCCCCCCO)CCCCCCCO
CH$IUPAC: InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
CH$LINK: CAS 7735-42-4
CH$LINK: PUBCHEM CID:82184
CH$LINK: INCHIKEY GJBXIPOYHVMPQJ-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 259.47

PK$SPLASH: splash10-066r-9000000000-c566ee75f2299fc05abd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.0 4991.0 75
  43.0 13580.0 204
  54.0 4549.0 68
  55.0 31313.0 470
  56.0 3416.0 51
  57.0 28888.0 433
  68.0 12440.0 187
  69.0 66590.0 999
  71.0 16750.0 251
  82.0 5423.0 81
  83.0 38372.0 576
  85.0 5054.0 76
  96.0 3060.0 46
  97.0 23076.0 346
  111.0 3525.0 53
//

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