ACCESSION: MSBNK-Eawag-EQ01126504
RECORD_TITLE: Dicrotophos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00fr-9600000000-4f25aa0b35e41937c4bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.81
  55.0417 C3H5N+ 1 55.0417 0.75
  55.0542 C4H7+ 1 55.0542 -1.17
  58.0288 C2H4NO+ 1 58.0287 0.44
  58.0653 C3H8N+ 1 58.0651 2.33
  67.0178 C4H3O+ 2 67.0178 0.12
  70.0652 C4H8N+ 1 70.0651 0.64
  72.0444 C3H6NO+ 1 72.0444 0
  109.0052 C2H6O3P+ 1 109.0049 2.96
  112.0757 C6H10NO+ 1 112.0757 -0.06
  127.0155 C2H8O4P+ 1 127.0155 0.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0178 1969058.4 10
  55.0417 1286800.5 6
  55.0542 1332750.2 7
  58.0288 1767721.9 9
  58.0653 3224103.5 17
  67.0178 26579076 141
  70.0652 16226043 86
  72.0444 187367072 999
  109.0052 3967514.2 21
  112.0757 62264784 331
  127.0155 108225344 577
//