ACCESSION: MSBNK-Eawag-EQ01138906
RECORD_TITLE: Phosphamidon; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00b9-9800000000-a86e392a7b687c63f063
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.36
  67.0417 C4H5N+ 1 67.0417 0.77
  67.0543 C5H7+ 2 67.0542 0.39
  72.0444 C3H6NO+ 1 72.0444 0.04
  72.081 C4H10N+ 1 72.0808 3.09
  72.9839 C3H2Cl+ 2 72.984 -0.19
  74.0967 C4H12N+ 1 74.0964 3.31
  74.9997 C3H4Cl+ 2 74.9996 1.08
  75.9949 C2H3ClN+ 2 75.9949 0.33
  78.9944 CH4O2P+ 2 78.9943 1.22
  82.0652 C5H8N+ 1 82.0651 0.43
  92.0497 C6H6N+ 1 92.0495 2.78
  94.9894 C2H4ClO2+ 2 94.9894 -0.23
  100.0757 C5H10NO+ 1 100.0757 0.2
  101.0155 CH9ClNP+ 3 101.0156 -0.93
  102.9947 C4H4ClO+ 3 102.9945 1.36
  104.0263 C4H7ClN+ 2 104.0262 1.54
  109.0048 C2H6O3P+ 2 109.0049 -0.6
  110.0603 C6H8NO+ 1 110.06 2.07
  112.9996 CH6O4P+ 2 112.9998 -1.64
  127.0155 C2H8O4P+ 2 127.0155 0.3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0386 5994107 112
  67.0417 1544153.1 29
  67.0543 837970.1 15
  72.0444 34384324 646
  72.081 1771389.2 33
  72.9839 8849172 166
  74.0967 1405417.9 26
  74.9997 7403389 139
  75.9949 15802766 297
  78.9944 1169409.6 21
  82.0652 2589146.8 48
  92.0497 2018442.6 37
  94.9894 2457578.2 46
  100.0757 2422845 45
  101.0155 821689.6 15
  102.9947 879384.7 16
  104.0263 2696591 50
  109.0048 11053819 207
  110.0603 2195871.8 41
  112.9996 4325469.5 81
  127.0155 53109572 999
//