ACCESSION: MSBNK-EPA-ENTACT_AGILENT001832
RECORD_TITLE: Tetraisopropyl methylenediphosphonate; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-056r-8900000000-ce79b0a0c6f52c3b04de
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.034588 2.64118 26
  62.964139 12.742165 127
  76.979789 11.473438 114
  77.987614 5.070237 50
  78.950811 2.86634 28
  78.959054 99.999998 999
  78.995439 1.027552 10
  80.966461 1.126039 11
  84.997761 2.961807 29
  87.000525 1.579549 15
  94.990354 1.825811 18
  96.961376 1.199686 11
  102.97431 3.267088 32
  123.021654 1.447037 14
  126.971941 1.178322 11
  126.980183 1.163124 11
  137.039674 1.616836 16
  138.935555 16.246207 162
  139.016569 4.972413 49
  142.93047 1.080301 10
  146.955897 2.1979 21
  154.93047 1.540572 15
  156.94612 91.175318 910
  157.006004 1.617463 16
  157.99033 1.068656 10
  181.063519 2.414939 24
  182.925384 1.402405 14
  198.99307 22.147849 221
  226.93047 1.088439 10
//