MassBank Record: KO000710



 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) \n

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$EXACT_MASS: 205.97453 CH$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 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 //