MassBank Record: KO000710

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Etidronic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000710
RECORD_TITLE: Etidronic acid; LC-ESI-QQ; MS2; CE:20 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$EXACT_MASS: 205.974529999999987239789334125816822052001953125
CH$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$LINK: COMPTOX DTXSID6023028
CH$LINK: INCHIKEY DBVJJBKOTRCVKF-UHFFFAOYSA-N
CH$LINK: KEGG C07736
CH$LINK: NIKKAJI J7.915D
CH$LINK: PUBCHEM SID:9938

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 20 V

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

PK$SPLASH: splash10-0a4i-0190000000-7e7c121eec680994473e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  59.000 361386.5 8
  70.900 19802.0 1
  74.900 54455.5 1
  79.200 54455.5 1
  89.300 39604.0 1
  93.100 34653.5 1
  101.000 24752.5 1
  115.300 24752.5 1
  117.000 79208.0 2
  123.200 1009902.0 23
  125.100 643565.0 15
  127.100 24752.5 1
  133.300 44554.5 1
  136.800 34653.5 1
  142.900 54455.5 1
  144.900 34653.5 1
  149.200 49505.0 1
  161.200 34653.5 1
  169.100 4153469.5 94
  172.100 519802.5 12
  177.100 99010.0 2
  186.900 351485.5 8
  189.100 108911.0 2
  190.600 128713.0 3
  205.400 44089153.0 999
//