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MassBank Record: MSBNK-RIKEN_ReSpect-PS111001

Heptadecane, n-Heptadecane, Alkane C17; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS111001
RECORD_TITLE: Heptadecane, n-Heptadecane, Alkane C17; 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 Aldrich, 128503.
COMMENT: PRIMe compound in-house ID V0012
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$NAME: Heptadecane
CH$NAME: n-Heptadecane
CH$NAME: Alkane C17
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Alkane
CH$FORMULA: C17H36
CH$EXACT_MASS: 240.475
CH$SMILES: CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
CH$LINK: CAS 629-78-7
CH$LINK: KEGG C01816
CH$LINK: PUBCHEM CID:12398
CH$LINK: INCHIKEY NDJKXXJCMXVBJW-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 241.25

PK$SPLASH: splash10-00di-0090000000-3770dd2969542e284c85
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  223.0 170134.0 999
//

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