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) \n

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$LINK: PUBCHEM SID:9938
AC$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 //