ACCESSION: MSBNK-Eawag-EQ01138903
RECORD_TITLE: Phosphamidon; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-55a3505f3d34347c684c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 2 67.0542 -0.29
  72.0444 C3H6NO+ 1 72.0444 0.14
  72.0808 C4H10N+ 1 72.0808 -0.29
  72.984 C3H2Cl+ 2 72.984 0.34
  74.0964 C4H12N+ 1 74.0964 -0.29
  74.9996 C3H4Cl+ 2 74.9996 -0.34
  75.9948 C2H3ClN+ 2 75.9949 -0.57
  82.0652 C5H8N+ 1 82.0651 1.17
  100.0757 C5H10NO+ 1 100.0757 -0.1
  100.9789 C4H2ClO+ 3 100.9789 0.26
  101.0155 CH9ClNP+ 3 101.0156 -0.71
  102.9945 C4H4ClO+ 3 102.9945 -0.04
  103.031 C5H8Cl+ 3 103.0309 0.69
  104.0263 C4H7ClN+ 2 104.0262 1.61
  110.06 C6H8NO+ 1 110.06 -0.42
  118.0053 C4H5ClNO+ 3 118.0054 -0.63
  127.0155 C2H8O4P+ 2 127.0155 0.3
  132.0574 C6H11ClN+ 3 132.0575 -0.41
  138.0917 C8H12NO+ 1 138.0913 2.81
  146.0369 C6H9ClNO+ 3 146.0367 1.11
  174.0681 C8H13ClNO+ 2 174.068 0.35
  226.9874 C6H9ClO5P+ 1 226.9871 1.32
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0542 1704210.2 14
  72.0444 30943882 258
  72.0808 6671560 55
  72.984 826448.6 6
  74.0964 5097299 42
  74.9996 2540536 21
  75.9948 2733195 22
  82.0652 1372606.4 11
  100.0757 55992852 467
  100.9789 2696918.5 22
  101.0155 1589065.6 13
  102.9945 8632940 72
  103.031 1194055 9
  104.0263 5243107 43
  110.06 9984898 83
  118.0053 2782038.8 23
  127.0155 119675592 999
  132.0574 16384572 136
  138.0917 4453605.5 37
  146.0369 5323886.5 44
  174.0681 21927790 183
  226.9874 3511200.8 29
//