MassBank Record: KO000712



 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) \n

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$EXACT_MASS: 205.97453 CH$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$LINK: PUBCHEM SID:9938
AC$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 //