ACCESSION: MSBNK-Eawag-EQ00310202
RECORD_TITLE: Procymidone; 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 3102
CH$NAME: Procymidone
CH$NAME: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H11Cl2NO2
CH$EXACT_MASS: 283.016684
CH$SMILES: CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1
CH$IUPAC: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3
CH$LINK: CAS 60120-20-9
CH$LINK: CHEBI 8450
CH$LINK: KEGG C10986
CH$LINK: PUBCHEM CID:36242
CH$LINK: INCHIKEY QXJKBPAVAHBARF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33326
AC$INSTRUMENT: Q Exactive Plus
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 50-310
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 10.266 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 284.024
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4449333.2
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: splash10-0a59-0090000000-e0194c9c217ca757ab59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.83
  95.0492 C6H7O+ 2 95.0491 0.31
  113.0597 C6H9O2+ 2 113.0597 0.13
  185.987 C8H6Cl2N+ 2 185.9872 -1.03
  212.003 C10H8Cl2N+ 2 212.0028 0.99
  228.0339 C11H12Cl2N+ 1 228.0341 -0.89
  238.0184 C12H10Cl2N+ 1 238.0185 -0.42
  256.029 C12H12Cl2NO+ 1 256.029 -0.36
  284.024 C13H12Cl2NO2+ 1 284.024 0.01
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  67.0543 35999.6 38
  95.0492 115723.4 124
  113.0597 75856 81
  185.987 16094.8 17
  212.003 15938.2 17
  228.0339 68044.8 72
  238.0184 18558.9 19
  256.029 931886.2 999
  284.024 834493.7 894
//
