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MassBank Record: KO000711

Etidronic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000711
RECORD_TITLE: Etidronic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-0390000000-f6ab7574deae5f44d8b4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  59.200 371287.5 19
  59.900 14851.5 1
  62.900 376238.0 19
  69.400 39604.0 2
  70.700 19802.0 1
  78.900 188119.0 10
  80.900 371287.5 19
  93.000 69307.0 4
  96.800 99010.0 5
  105.000 54455.5 3
  107.000 59406.0 3
  123.000 2836636.5 145
  124.200 29703.0 2
  125.100 2356438.0 121
  126.800 371287.5 19
  130.400 29703.0 2
  132.100 14851.5 1
  132.700 34653.5 2
  133.300 29703.0 2
  142.900 44554.5 2
  148.900 381188.5 20
  159.700 29703.0 2
  168.900 732674.0 38
  172.000 84158.5 4
  174.900 34653.5 2
  177.200 44554.5 2
  189.400 831684.0 43
  190.500 158416.0 8
  205.400 19485168.0 999
//

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