ACCESSION: MSBNK-Eawag-EQ01126507
RECORD_TITLE: Dicrotophos; LC-ESI-QFT; MS2; CE: 120%; 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 11265

CH$NAME: Dicrotophos
CH$NAME: 3-Hydroxy-N,N-dimethylcrotonamide dimethyl phosphate
CH$NAME: [4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₆NO₅P
CH$EXACT_MASS: 237.0766
CH$SMILES: CC(=CC(=O)N(C)C)OP(=O)(OC)OC
CH$IUPAC: InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3
CH$LINK: CAS 141-66-2
CH$LINK: PUBCHEM CID:8854
CH$LINK: INCHIKEY VEENJGZXVHKXNB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8522

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-264
AC$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 3.436 min

MS$FOCUSED_ION: BASE_PEAK 238.0837
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0839
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$SPLASH: splash10-00di-9100000000-962af718290d53f7cf58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.034 C3H4N+ 1 54.0338 3.22
  55.0178 C3H3O+ 1 55.0178 -0.6
  55.0417 C3H5N+ 1 55.0417 0.19
  56.0131 C2H2NO+ 1 56.0131 0.49
  58.0288 C2H4NO+ 1 58.0287 1.89
  58.0651 C3H8N+ 1 58.0651 -0.49
  64.9789 H2O2P+ 1 64.9787 3.14
  67.0178 C4H3O+ 2 67.0178 0
  70.0652 C4H8N+ 1 70.0651 0.42
  72.0444 C3H6NO+ 1 72.0444 0
  78.9942 CH4O2P+ 1 78.9943 -1.29
  94.9895 CH4O3P+ 1 94.9893 2.14
  109.0051 C2H6O3P+ 1 109.0049 1.98
  112.9999 CH6O4P+ 1 112.9998 0.84
  127.0155 C2H8O4P+ 1 127.0155 -0.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.034 1075259.4 6
  55.0178 1099370.9 6
  55.0417 12082213 67
  56.0131 9208074 51
  58.0288 1247443.4 6
  58.0651 1095890.5 6
  64.9789 1013269.4 5
  67.0178 47132788 263
  70.0652 8352803.5 46
  72.0444 178803392 999
  78.9942 5472728 30
  94.9895 4738716.5 26
  109.0051 6899786.5 38
  112.9999 11705210 65
  127.0155 23696390 132
//