ACCESSION: MSBNK-RIKEN_ReSpect-PS012311
RECORD_TITLE: all trans-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl pyrophosphate ammonium salt, Geranylgeranyl pyrophosphate ammonium salt, GGPP; 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, G6025.
COMMENT: PRIMe compound in-house ID 123
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$NAME: all trans-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl pyrophosphate ammonium salt
CH$NAME: Geranylgeranyl pyrophosphate ammonium salt
CH$NAME: GGPP
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Other CLASS3 Geranylgeranyl diphosphate
CH$FORMULA: C₂₀H₃₆O₇P₂
CH$EXACT_MASS: 450.453
CH$SMILES: CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C
CH$IUPAC: InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)
CH$LINK: CAS 6699-20-3
CH$LINK: KEGG C00353
CH$LINK: PUBCHEM CID:447277
CH$LINK: INCHIKEY OINNEUNVOZHBOX-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 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 449.48

PK$SPLASH: splash10-004i-9000000000-c159250d54b0b15d9b53
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
78.0 19375.0 221
79.0 87752.0 999
//