ACCESSION: MSBNK-Eawag-EQ00351703
RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0ue9-0900000000-590509628375cb8c5e1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0443 C6H6NO+ 1 108.0444 -0.68
  124.0392 C6H6NO2+ 1 124.0393 -1.07
  152.0349 C7H6NO3+ 1 152.0342 4.24
  152.0705 C8H10NO2+ 1 152.0706 -0.74
  153.0782 C8H11NO2+ 1 153.0784 -1.51
  154.0862 C8H12NO2+ 1 154.0863 -0.4
  180.1017 C10H14NO2+ 1 180.1019 -0.91
  182.1172 C10H16NO2+ 1 182.1176 -1.8
  198.076 C9H12NO4+ 1 198.0761 -0.3
  208.097 C11H14NO3+ 1 208.0968 0.85
  226.1074 C11H16NO4+ 1 226.1074 0.22
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  108.0443 2177270 55
  124.0392 9433355 241
  152.0349 5767963.5 147
  152.0705 38952744 999
  153.0782 2562178.5 65
  154.0862 1304273.2 33
  180.1017 29517168 757
  182.1172 659250.4 16
  198.076 5727399.5 146
  208.097 1357359.8 34
  226.1074 6006001.5 154
//
