ACCESSION: MSBNK-Eawag-EQ00351706
RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3517
CH$NAME: Diethofencarb
CH$NAME: propan-2-yl N-(3,4-diethoxyphenyl)carbamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H21NO4
CH$EXACT_MASS: 267.1470582
CH$SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC
CH$IUPAC: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)
CH$LINK: CAS 93366-39-3
CH$LINK: CHEBI 4520
CH$LINK: KEGG C11077
CH$LINK: PUBCHEM CID:91742
CH$LINK: INCHIKEY LNJNFVJKDJYTEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82840
AC$INSTRUMENT: Exploris 240 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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
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 8.416 min
MS$FOCUSED_ION: BASE_PEAK 226.1072
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
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 3.15.1.1
PK$SPLASH: splash10-00di-2900000000-39b6c0592cecbd7b82bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.77
  68.0494 C4H6N+ 1 68.0495 -1.51
  78.0338 C5H4N+ 1 78.0338 -0.26
  80.0132 C4H2NO+ 1 80.0131 0.92
  80.0495 C5H6N+ 1 80.0495 -0.24
  81.0335 C5H5O+ 1 81.0335 -0.01
  96.0442 C5H6NO+ 1 96.0444 -1.72
  97.0284 C5H5O2+ 1 97.0284 0.43
  106.0288 C6H4NO+ 1 106.0287 0.37
  108.0444 C6H6NO+ 1 108.0444 -0.33
  124.0392 C6H6NO2+ 1 124.0393 -0.52
  152.0708 C8H10NO2+ 1 152.0706 0.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 1881471.4 30
  68.0494 715421.9 11
  78.0338 669114.5 10
  80.0132 645947.8 10
  80.0495 6412100.5 104
  81.0335 1817863.9 29
  96.0442 2805268.5 45
  97.0284 5593939.5 91
  106.0288 2499043.2 40
  108.0444 5516627.5 89
  124.0392 61281212 999
  152.0708 1751512.1 28
//
