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MassBank Record: PS033507

glycero-1P, sn-Gro-1P, rac-Glycerol 1-phosphate, rac-Glycerol 3-phosphoate disodium salt hexahydrate, DL-alpha-Glycerophosphate , glycerophosphoric acid, glycero-3P; LC-ESI-QQ; MS2

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

ACCESSION: PS033507
RECORD_TITLE: glycero-1P, sn-Gro-1P, rac-Glycerol 1-phosphate, rac-Glycerol 3-phosphoate disodium salt hexahydrate, DL-alpha-Glycerophosphate , glycerophosphoric acid, glycero-3P; 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, G2138.
COMMENT: PRIMe compound in-house ID 335
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$NAME: glycero-1P
CH$NAME: sn-Gro-1P
CH$NAME: rac-Glycerol 1-phosphate
CH$NAME: rac-Glycerol 3-phosphoate disodium salt hexahydrate
CH$NAME: DL-alpha-Glycerophosphate
CH$NAME: glycerophosphoric acid
CH$NAME: glycero-3P
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Glycerophosphate
CH$FORMULA: C3H9O6P
CH$EXACT_MASS: 172.075
CH$SMILES: C(C(COP(=O)(O)O)O)O
CH$IUPAC: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
CH$LINK: CAS 3325-00-6
CH$LINK: KEGG C00093
CH$LINK: PUBCHEM CID:439162
CH$LINK: INCHIKEY AWUCVROLDVIAJX-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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 171.1

PK$SPLASH: splash10-00di-0900000000-03f25d1b438b26122c9d
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.0 15931.0 75
  170.0 12103.0 57
  171.0 212849.0 999
//

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