ACCESSION: MSBNK-RIKEN_ReSpect-PS002401
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 10

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

PK$SPLASH: splash10-0a4i-0090000000-3895af1a21c45261be3e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  219.0 15192.0 68
  237.0 38418.0 171
  254.0 7526.0 34
  255.0 224087.0 999
  256.0 24707.0 110
  273.0 16371.0 73
//