ACCESSION: MSBNK-RIKEN_ReSpect-PS088801
RECORD_TITLE: gamma-Nonalactone, 4-Hydroxynonanoic acid lactone, Apricolin, gamma-Nonanoic lactone, Coconut aldehyde , gamma-Nonyl lactone, Dihydro-5-pentyl-2(3H)-furanone, Aldehyde C-18, gamma-Nonyllactone, 5-pentyloxolan-2-one, Prunolide, Nonan-4-olide, Abricolin, gamma-Pentyl-gamma-butyrolactone, gamma-Pelargolactone, gamma-n-Amylbutyrolactone, 4-Nonanolide; 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 Wako, 143-03462.
COMMENT: PRIMe compound in-house ID S0338
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$NAME: gamma-Nonalactone
CH$NAME: 4-Hydroxynonanoic acid lactone
CH$NAME: Apricolin
CH$NAME: gamma-Nonanoic lactone
CH$NAME: Coconut aldehyde
CH$NAME: gamma-Nonyl lactone
CH$NAME: Dihydro-5-pentyl-2(3H)-furanone
CH$NAME: Aldehyde C-18
CH$NAME: gamma-Nonyllactone
CH$NAME: 5-pentyloxolan-2-one
CH$NAME: Prunolide
CH$NAME: Nonan-4-olide
CH$NAME: Abricolin
CH$NAME: gamma-Pentyl-gamma-butyrolactone
CH$NAME: gamma-Pelargolactone
CH$NAME: gamma-n-Amylbutyrolactone
CH$NAME: 4-Nonanolide
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Nonalactone
CH$FORMULA: C₉H₁₆O₂
CH$EXACT_MASS: 156.225
CH$SMILES: CCCCCC1CCC(=O)O1
CH$IUPAC: InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
CH$LINK: CAS 104-61-0
CH$LINK: KEGG C08501
CH$LINK: PUBCHEM CID:441574
CH$LINK: INCHIKEY OALYTRUKMRCXNH-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 157.21

PK$SPLASH: splash10-052r-0900000000-1b6dfb7e47694d199141
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  80.0 2338.0 42
  81.0 2037.0 37
  97.0 4204.0 76
  111.0 2002.0 36
  121.0 5857.0 106
  138.0 5174.0 94
  139.0 55030.0 999
  156.0 3134.0 57
  157.0 39649.0 720
//