MassBank Record: MSBNK-EPA-ENTACT_AGILENT001831
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001831
RECORD_TITLE: Tetraisopropyl methylenediphosphonate; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Tetraisopropyl methylenediphosphonate
CH$NAME: DTXSID7044847
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H30O6P2
CH$EXACT_MASS: 344.1517616708
CH$SMILES: CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C
CH$IUPAC: InChI=1S/C13H30O6P2/c1-10(2)16-20(14,17-11(3)4)9-21(15,18-12(5)6)19-13(7)8/h10-13H,9H2,1-8H3
CH$LINK: CAS
1660-95-3
CH$LINK: INCHIKEY
ODTQUKVFOLFLIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:74266
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 343.1444852191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0002-0913000000-2ccfcf208de0ab3d9c00
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
62.964139 1.912846 19
68.98996 1.236351 12
78.959054 8.5807 85
112.988032 1.553357 15
136.021237 1.250238 12
139.016569 2.464134 24
156.94612 19.198004 191
181.063519 10.430899 104
182.925384 1.284419 12
198.99307 100.000005 999
199.044712 1.151433 11
217.003635 1.254619 12
241.04002 4.118218 41
259.050585 22.537339 225
301.097535 35.478182 354
343.144485 12.460301 124
//