MassBank Record: MSBNK-Keio_Univ-KO000712
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:9938
CH$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 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
//