ACCESSION: MSBNK-Eawag-EQ00351705
RECORD_TITLE: Diethofencarb; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00di-0900000000-aed7c9021d8a46de8c63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0494 C5H6N+ 1 80.0495 -0.52
  81.0333 C5H5O+ 1 81.0335 -2.08
  97.0283 C5H5O2+ 1 97.0284 -0.99
  106.0288 C6H4NO+ 1 106.0287 0.73
  108.0443 C6H6NO+ 1 108.0444 -0.61
  109.0284 C6H5O2+ 1 109.0284 0.21
  124.0392 C6H6NO2+ 1 124.0393 -0.52
  125.0471 C6H7NO2+ 1 125.0471 -0.5
  152.0706 C8H10NO2+ 1 152.0706 0.27
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  80.0494 3570432 62
  81.0333 779074.1 13
  97.0283 1244826.1 21
  106.0288 832624.9 14
  108.0443 5201980 90
  109.0284 793543.9 13
  124.0392 57299428 999
  125.0471 1040246.3 18
  152.0706 9514246 165
//
