ACCESSION: MSBNK-Eawag-EQ01130203
RECORD_TITLE: Pyribencarb; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-052r-0490000000-1e9165d6f7a3f257abf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0393 C3H6NO2+ 1 88.0393 -0.48
  91.0545 C7H7+ 1 91.0542 2.47
  107.0729 C7H9N+ 1 107.073 -0.19
  122.06 C7H8NO+ 2 122.06 -0.14
  122.9996 C7H4Cl+ 1 122.9996 -0.43
  123.0677 C7H9NO+ 1 123.0679 -1.62
  124.0757 C7H10NO+ 2 124.0757 0.25
  141.01 C7H6ClO+ 1 141.0102 -1.4
  146.0598 C9H8NO+ 2 146.06 -1.39
  148.0754 C9H10NO+ 1 148.0757 -2.28
  152.026 C8H7ClN+ 2 152.0262 -1.11
  155.0257 C8H8ClO+ 1 155.0258 -0.62
  164.0261 C9H7ClN+ 2 164.0262 -0.57
  166.0054 C8H5ClNO+ 2 166.0054 -0.19
  166.0421 C9H9ClN+ 2 166.0418 1.69
  168.0205 C8H7ClNO+ 2 168.0211 -3.41
  203.0815 C11H11N2O2+ 2 203.0815 0.1
  205.0967 C11H13N2O2+ 2 205.0972 -2.33
  207.032 C10H8ClN2O+ 2 207.032 -0.02
  209.0477 C13H7NO2+ 2 209.0471 2.92
  239.0581 C11H12ClN2O2+ 2 239.0582 -0.14
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  88.0393 13604859 106
  91.0545 1988147.8 15
  107.0729 2691264.5 21
  122.06 22278524 174
  122.9996 6129779 48
  123.0677 1006808.4 7
  124.0757 2643068 20
  141.01 14322487 112
  146.0598 19965496 156
  148.0754 1956587.6 15
  152.026 4433278 34
  155.0257 4324680 33
  164.0261 38343464 300
  166.0054 7260754.5 56
  166.0421 2129479.5 16
  168.0205 3548248.8 27
  203.0815 20654506 162
  205.0967 979892.6 7
  207.032 114802384 900
  209.0477 1796733.9 14
  239.0581 127292400 999
//