ACCESSION: MSBNK-RIKEN_ReSpect-PS064409
RECORD_TITLE: Kri-Gibb, Ceku-Gib, Gibberellic acid, Gibberelin A3, GA3, gibberamine, Gibrescol, Berelex; 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, 075-02811.
COMMENT: PRIMe compound in-house ID S0031
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$NAME: Kri-Gibb
CH$NAME: Ceku-Gib
CH$NAME: Gibberellic acid
CH$NAME: Gibberelin A3
CH$NAME: GA3
CH$NAME: gibberamine
CH$NAME: Gibrescol
CH$NAME: Berelex
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Gibberellin
CH$FORMULA: C₁₉H₂₂O₆
CH$EXACT_MASS: 346.379
CH$SMILES: CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
CH$IUPAC: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)
CH$LINK: KEGG C01699
CH$LINK: PUBCHEM CID:439551
CH$LINK: INCHIKEY IXORZMNAPKEEDV-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 345.37

PK$SPLASH: splash10-0006-0975000000-b0884876eec84c3afb12
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.0 2359.0 59
  142.0 3857.0 96
  143.0 40161.0 999
  213.0 1642.0 41
  221.0 8690.0 216
  227.0 8349.0 208
  239.0 16223.0 404
  257.0 1242.0 31
  301.0 2286.0 57
  344.0 3986.0 99
  345.0 18582.0 462
//