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MassBank Record: PS074604

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: PS074604
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 40

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

PK$SPLASH: splash10-0aor-9000000000-074e53ae38763440f097
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0 4327.0 62
  42.0 6018.0 87
  43.0 22322.0 322
  54.0 12111.0 175
  55.0 69277.0 999
  56.0 3205.0 46
  57.0 17041.0 246
  68.0 4204.0 61
  69.0 49818.0 718
  71.0 6447.0 93
  83.0 24420.0 352
  97.0 2542.0 37
//

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