ACCESSION: MSBNK-Eawag-EQ00351702
RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-004i-0590000000-536e1b9421eb8d496885
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0341 C7H6NO3+ 1 152.0342 -1.08
  152.0705 C8H10NO2+ 1 152.0706 -0.44
  180.1018 C10H14NO2+ 1 180.1019 -0.82
  198.076 C9H12NO4+ 1 198.0761 -0.53
  208.0968 C11H14NO3+ 1 208.0968 0.04
  226.1072 C11H16NO4+ 1 226.1074 -0.86
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  152.0341 1453977.1 24
  152.0705 4304846.5 73
  180.1018 25349540 432
  198.076 9557400 162
  208.0968 4997722 85
  226.1072 58609288 999
//
