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) \n

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$LINK: PUBCHEM SID:9938
AC$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 //