ACCESSION: MSBNK-RIKEN_ReSpect-PS022803
RECORD_TITLE: 1-Hydroxyethane-1,1-diphosphonic Acid, 1-Hydroxyethylidenediphosphonic acid, Turpinal SL, HEDP, HEDPA, Etidronic acid, EHDP, 1,1,1-Ethanetriol diphosphonate; 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, H6773.
COMMENT: PRIMe compound in-house ID 228
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$NAME: 1-Hydroxyethane-1,1-diphosphonic Acid
CH$NAME: 1-Hydroxyethylidenediphosphonic acid
CH$NAME: Turpinal SL
CH$NAME: HEDP
CH$NAME: HEDPA
CH$NAME: Etidronic acid
CH$NAME: EHDP
CH$NAME: 1,1,1-Ethanetriol diphosphonate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Etidronic acid
CH$FORMULA: C₂H₈O₇P₂
CH$EXACT_MASS: 206.031
CH$SMILES: CC(O)(P(=O)(O)O)P(=O)(O)O
CH$IUPAC: InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
CH$LINK: CAS 2809-21-4
CH$LINK: KEGG C07736
CH$LINK: PUBCHEM CID:3305
CH$LINK: INCHIKEY DBVJJBKOTRCVKF-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 207.16

PK$SPLASH: splash10-0a4i-0190000000-5cfa3dd03bd278f6dc14
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  191.0 27221.0 308
  206.0 88305.0 999
  207.0 43449.0 492
//