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MassBank Record: KO000713

Etidronic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000713
RECORD_TITLE: Etidronic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E010

CH$NAME: Etidronate
CH$NAME: 1-Hydroxyethylidene-1,1-diphosphonic acid
CH$NAME: Ethane-1-hydroxy-1,1-bisphosphonate
CH$NAME: Etidronic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C2H8O7P2
CH$EXACT_MASS: 205.97453
CH$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: NIKKAJI J7.915D
CH$LINK: PUBCHEM SID:9938
CH$LINK: INCHIKEY DBVJJBKOTRCVKF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023028

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-9100000000-cfaba7073e26e33fa329
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.300 54455.5 24
  52.900 19802.0 9
  59.000 108911.0 49
  62.900 2242576.5 999
  67.000 19802.0 9
  69.300 29703.0 13
  79.100 821783.0 366
  80.000 79208.0 35
  80.700 500000.5 223
  123.100 39604.0 18
  124.100 89109.0 40
  124.800 44554.5 20
  132.800 99010.0 44
  189.300 287129.0 128
//

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