MassBank Record: MSBNK-RIKEN_ReSpect-PS074601
ACCESSION: MSBNK-RIKEN_ReSpect-PS074601
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 259.47
PK$SPLASH: splash10-0a4j-7490000000-2e2083cb331abed0e06f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
57.0 6939.0 92
71.0 8187.0 109
82.0 3018.0 40
83.0 15267.0 203
85.0 3964.0 53
96.0 5885.0 78
97.0 37644.0 500
99.0 2572.0 34
110.0 3816.0 51
111.0 20895.0 278
125.0 11475.0 152
139.0 7857.0 104
241.0 14597.0 194
259.0 75178.0 999
260.0 7769.0 103
//