MassBank Record: MSBNK-EPA-ENTACT_AGILENT001832
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
//