ACCESSION: MSBNK-Eawag-EQ01126508
RECORD_TITLE: Dicrotophos; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-6c96a15b895cbde54bff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.31
  55.0417 C3H5N+ 1 55.0417 0.33
  56.0131 C2H2NO+ 1 56.0131 -0.32
  58.0287 C2H4NO+ 1 58.0287 -0.22
  67.0178 C4H3O+ 1 67.0178 -0.68
  68.0493 C4H6N+ 1 68.0495 -3.27
  70.0651 C4H8N+ 1 70.0651 -0.99
  72.0444 C3H6NO+ 1 72.0444 -0.43
  78.9944 CH4O2P+ 1 78.9943 0.83
  94.9893 CH4O3P+ 1 94.9893 0.61
  109.0052 C2H6O3P+ 1 109.0049 2.33
  127.0157 C2H8O4P+ 1 127.0155 1.71
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  54.0338 2916403.5 42
  55.0417 11299065 166
  56.0131 9802392 144
  58.0287 812247.9 11
  67.0178 19292550 284
  68.0493 1334741.9 19
  70.0651 1605063.6 23
  72.0444 67854176 999
  78.9944 3292438 48
  94.9893 1538456.2 22
  109.0052 1130550.2 16
  127.0157 3483019.5 51
//