ACCESSION: MSBNK-Eawag-EQ01138905
RECORD_TITLE: Phosphamidon; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00b9-7900000000-f2e8dc67af35125454a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.47
  67.0543 C5H7+ 2 67.0542 1.07
  72.0444 C3H6NO+ 1 72.0444 -0.07
  72.0807 C4H10N+ 1 72.0808 -1.35
  74.0968 C4H12N+ 1 74.0964 4.44
  74.9996 C3H4Cl+ 2 74.9996 -0.24
  75.9949 C2H3ClN+ 2 75.9949 0.43
  82.0652 C5H8N+ 1 82.0651 1.45
  94.9894 C2H4ClO2+ 2 94.9894 -0.47
  100.0758 C5H10NO+ 1 100.0757 0.74
  104.0263 C4H7ClN+ 2 104.0262 1.39
  109.0048 C2H6O3P+ 2 109.0049 -1.23
  110.0602 C6H8NO+ 1 110.06 1.52
  112.9997 CH6O4P+ 2 112.9998 -0.83
  118.0059 C4H5ClNO+ 1 118.0054 3.7
  127.0155 C2H8O4P+ 2 127.0155 0.36
  132.0575 C6H11ClN+ 3 132.0575 0.52
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0385 5051440.5 62
  67.0543 1177077.6 14
  72.0444 52606776 654
  72.0807 3740320.2 46
  74.0968 1284520.8 15
  74.9996 9001734 112
  75.9949 19464040 242
  82.0652 3982294.5 49
  94.9894 1194065.8 14
  100.0758 9975754 124
  104.0263 3376175.2 42
  109.0048 7534442 93
  110.0602 3449047.8 42
  112.9997 1268425.9 15
  118.0059 1388434.5 17
  127.0155 80256096 999
  132.0575 2902314.2 36
//