ACCESSION: MSBNK-Eawag-EQ01138902
RECORD_TITLE: Phosphamidon; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11389

CH$NAME: Phosphamidon
CH$NAME: 2-Chloro-3-(diethylamino)-1-methyl-3-oxo-1-propenyl dimethyl phosphate
CH$NAME: [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉ClNO₅P
CH$EXACT_MASS: 299.0689
CH$SMILES: CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl
CH$IUPAC: InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3
CH$LINK: CAS 297-99-4
CH$LINK: CHEBI 38832
CH$LINK: PUBCHEM CID:25750
CH$LINK: INCHIKEY RGCLLPNLLBQHPF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23990

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-327
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.169 min

MS$FOCUSED_ION: BASE_PEAK 300.076
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0762
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00b9-0910000000-60c300806a4d2e853753
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -0.7
  72.0808 C4H10N+ 1 72.0808 -0.29
  74.0964 C4H12N+ 1 74.0964 0.02
  100.0757 C5H10NO+ 1 100.0757 -0.25
  102.9945 C4H4ClO+ 3 102.9945 -0.19
  103.0309 C5H8Cl+ 3 103.0309 -0.05
  110.0599 C6H8NO+ 1 110.06 -0.84
  127.0155 C2H8O4P+ 2 127.0155 0.06
  132.0574 C6H11ClN+ 3 132.0575 -0.64
  138.0916 C8H12NO+ 1 138.0913 1.59
  146.0369 C6H9ClNO+ 3 146.0367 1.01
  174.0681 C8H13ClNO+ 2 174.068 0.27
  226.9871 C6H9ClO5P+ 1 226.9871 0.17
  300.0761 C10H20ClNO5P+ 1 300.0762 -0.3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  72.0443 6725423.5 56
  72.0808 5290817 44
  74.0964 11660109 98
  100.0757 46806792 396
  102.9945 3592305.2 30
  103.0309 1023081.3 8
  110.0599 4088921 34
  127.0155 118071904 999
  132.0574 7276594 61
  138.0916 6429560.5 54
  146.0369 4543366.5 38
  174.0681 98853360 836
  226.9871 59840456 506
  300.0761 16991424 143
//