MassBank Record: KO000712

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Etidronic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000712
RECORD_TITLE: Etidronic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-08j0-9620000000-0618a9cfbf1724258f3b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  46.100 34653.5 21
  59.000 168317.0 102
  63.100 1648516.5 999
  69.100 59406.0 36
  79.100 638614.5 387
  81.200 1222773.5 741
  93.000 54455.5 33
  96.900 138614.0 84
  104.500 19802.0 12
  106.700 24752.5 15
  107.400 34653.5 21
  122.900 816832.5 495
  124.400 54455.5 33
  125.100 594060.0 360
  126.600 59406.0 36
  130.200 34653.5 21
  132.800 54455.5 33
  133.200 39604.0 24
  149.000 64356.5 39
  169.100 59406.0 36
  189.300 896040.5 543
  205.200 1128714.0 684
//