MassBank Record: MSBNK-Keio_Univ-KO000709
ACCESSION: MSBNK-Keio_Univ-KO000709
RECORD_TITLE: Etidronic acid; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0090000000-a9f75f8364e22febc69e
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.100 222772.5 4
136.600 64356.5 1
143.000 54455.5 1
145.100 89109.0 2
160.800 19802.0 1
161.300 14851.5 1
169.300 4346539.0 78
170.900 14851.5 1
172.500 529703.5 9
205.500 55816887.5 999
//