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MassBank Record: MSBNK-RIKEN_ReSpect-PS002406

16-Hydroxypalmitic acid, 16-Hydroxyhexadecanoic acid, Juniperic acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS002406
RECORD_TITLE: 16-Hydroxypalmitic acid, 16-Hydroxyhexadecanoic acid, Juniperic acid; 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 SIGMA(Aldrich), H2640(177490).
COMMENT: PRIMe compound in-house ID 24
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$NAME: 16-Hydroxypalmitic acid
CH$NAME: 16-Hydroxyhexadecanoic acid
CH$NAME: Juniperic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Hexadecanoic acid
CH$FORMULA: C16H32O3
CH$EXACT_MASS: 272.429
CH$SMILES: C(CCCCCCCC(=O)O)CCCCCCCO
CH$IUPAC: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
CH$LINK: CAS 506-13-8
CH$LINK: PUBCHEM CID:10466
CH$LINK: INCHIKEY UGAGPNKCDRTDHP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6060133

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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 273.45

PK$SPLASH: splash10-0a4l-9000000000-5ea7740c1e5f071d8999
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  29.0 1614.0 37
  40.0 2527.0 58
  41.0 22265.0 514
  42.0 1713.0 40
  43.0 15260.0 352
  54.0 5376.0 124
  55.0 43257.0 999
  57.0 11433.0 264
  66.0 1409.0 33
  67.0 5710.0 132
  68.0 2400.0 55
  69.0 17749.0 410
  79.0 5388.0 124
  81.0 4836.0 112
  83.0 1966.0 45
  93.0 1345.0 31
  97.0 1903.0 44
//

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