ACCESSION: MSBNK-Eawag-EQ01126509
RECORD_TITLE: Dicrotophos; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-05fr-9000000000-2618a75b60e9c3912365
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.24
  55.0417 C3H5N+ 1 55.0417 0.75
  56.0131 C2H2NO+ 1 56.0131 0.08
  67.0178 C4H3O+ 2 67.0178 -0.34
  68.0496 C4H6N+ 1 68.0495 1.89
  72.0444 C3H6NO+ 1 72.0444 -0.22
  78.9946 CH4O2P+ 1 78.9943 3.05
  112.9999 CH6O4P+ 1 112.9998 0.91
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  54.0339 3340155.8 134
  55.0417 9015752 363
  56.0131 7407770 298
  67.0178 9336893 376
  68.0496 1202906 48
  72.0444 24764550 999
  78.9946 961483.5 38
  112.9999 1425849.2 57
//