ACCESSION: MSBNK-Eawag-EQ01130202
RECORD_TITLE: Pyribencarb; LC-ESI-QFT; MS2; CE: 30%; 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 11302

CH$NAME: Pyribencarb
CH$NAME: methyl {2-chloro-5-[(1E)-1-(6-methyl-2-pyridylmethoxyimino)ethyl]benzyl}carbamate
CH$NAME: methyl N-[[2-chloro-5-[C-methyl-N-[(6-methylpyridin-2-yl)methoxy]carbonimidoyl]phenyl]methyl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀ClN₃O₃
CH$EXACT_MASS: 361.1193
CH$SMILES: CC1=NC(=CC=C1)CON=C(C)C2=CC(=C(C=C2)Cl)CNC(=O)OC
CH$IUPAC: InChI=1S/C18H20ClN3O3/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3/h4-9H,10-11H2,1-3H3,(H,20,23)
CH$LINK: PUBCHEM CID:73017421
CH$LINK: INCHIKEY CRFYLQMIDWBKRT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 57577063

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$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 5.920 min

MS$FOCUSED_ION: BASE_PEAK 362.1261
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1266
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$SPLASH: splash10-000i-0090000000-b84a02dfd33fa85722ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0392 C3H6NO2+ 1 88.0393 -1.35
  107.0727 C7H9N+ 1 107.073 -2.33
  122.06 C7H8NO+ 2 122.06 -0.14
  123.0679 C7H9NO+ 2 123.0679 0.68
  124.0756 C7H10NO+ 2 124.0757 -0.79
  146.06 C9H8NO+ 2 146.06 -0.34
  152.0262 C8H7ClN+ 2 152.0262 0
  164.026 C9H7ClN+ 2 164.0262 -0.85
  203.0814 C11H11N2O2+ 2 203.0815 -0.43
  205.0963 C11H13N2O2+ 1 205.0972 -4.34
  207.0319 C10H8ClN2O+ 2 207.032 -0.46
  239.058 C11H12ClN2O2+ 2 239.0582 -0.65
  241.0738 C11H14ClN2O2+ 2 241.0738 -0.18
  362.1268 C18H21ClN3O3+ 1 362.1266 0.43
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  88.0392 2156898.2 5
  107.0727 2214016.5 5
  122.06 24858396 62
  123.0679 1015430.6 2
  124.0756 4287323 10
  146.06 2740911 6
  152.0262 1500550.5 3
  164.026 3727488 9
  203.0814 14218538 35
  205.0963 1859377 4
  207.0319 25077928 62
  239.058 400494976 999
  241.0738 8792538 21
  362.1268 27409390 68
//