ACCESSION: MSBNK-Eawag-EQ01138904
RECORD_TITLE: Phosphamidon; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00b9-5900000000-7e2fa15cddf227824511
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 2 65.0386 0.46
  67.0542 C5H7+ 2 67.0542 -0.29
  72.0444 C3H6NO+ 1 72.0444 -0.07
  72.0807 C4H10N+ 1 72.0808 -0.61
  72.984 C3H2Cl+ 2 72.984 0.02
  74.0964 C4H12N+ 1 74.0964 0.12
  74.9997 C3H4Cl+ 2 74.9996 1.08
  75.9949 C2H3ClN+ 2 75.9949 0.43
  82.0648 C5H8N+ 1 82.0651 -3.39
  92.0492 C6H6N+ 1 92.0495 -3.52
  100.0757 C5H10NO+ 1 100.0757 0.2
  100.9789 C4H2ClO+ 3 100.9789 0.34
  101.0155 CH9ClNP+ 3 101.0156 -0.18
  102.9947 C4H4ClO+ 3 102.9945 1.29
  104.0261 C4H7ClN+ 3 104.0262 -0.3
  109.0049 C2H6O3P+ 2 109.0049 -0.25
  110.0601 C6H8NO+ 1 110.06 0.2
  110.0966 C7H12N+ 1 110.0964 1.16
  127.0155 C2H8O4P+ 2 127.0155 0.48
  132.0577 C6H11ClN+ 2 132.0575 1.79
  138.0916 C8H12NO+ 1 138.0913 2.14
  146.0365 C5H9NO2P+ 3 146.0365 0.02
  174.0682 C8H13ClNO+ 2 174.068 1.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0386 2056226 22
  67.0542 2096316.8 22
  72.0444 53414312 584
  72.0807 5041747 55
  72.984 3279673 35
  74.0964 2121586.8 23
  74.9997 6526865 71
  75.9949 9936353 108
  82.0648 3758820.5 41
  92.0492 1848535.4 20
  100.0757 24946222 273
  100.9789 2629461.2 28
  101.0155 2602641.2 28
  102.9947 6093386 66
  104.0261 7075816 77
  109.0049 2656433.2 29
  110.0601 8579791 93
  110.0966 807059.2 8
  127.0155 91259312 999
  132.0577 9659208 105
  138.0916 1360922 14
  146.0365 1449526 15
  174.0682 2624158.2 28
//