ACCESSION: MSBNK-Eawag-EQ00310203
RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-066s-8490000000-6cd37831417130e26cfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0543 C5H7+ 1 67.0542 0.49
  69.0699 C5H9+ 1 69.0699 0.4
  85.0649 C5H9O+ 2 85.0648 1.78
  95.0492 C6H7O+ 2 95.0491 0.47
  113.0598 C6H9O2+ 2 113.0597 0.54
  161.9872 C6H6Cl2N+ 2 161.9872 0.12
  171.9716 C7H4Cl2N+ 2 171.9715 0.17
  178.0417 C10H9ClN+ 2 178.0418 -0.39
  185.9872 C8H6Cl2N+ 2 185.9872 0.04
  187.9664 C7H4Cl2NO+ 2 187.9664 -0.04
  192.0579 C11H11ClN+ 1 192.0575 2.42
  193.0651 C11H12ClN+ 1 193.0653 -0.97
  197.9872 C9H6Cl2N+ 2 197.9872 -0.04
  200.0026 C9H8Cl2N+ 2 200.0028 -0.99
  203.0494 C12H10ClN+ 1 203.0496 -1.01
  212.003 C10H8Cl2N+ 2 212.0028 0.63
  213.9828 C9H6Cl2NO+ 1 213.9821 3.13
  221.06 C12H12ClNO+ 1 221.0602 -0.71
  228.034 C11H12Cl2N+ 1 228.0341 -0.42
  238.0184 C12H10Cl2N+ 1 238.0185 -0.23
  241.0055 C11H9Cl2NO+ 1 241.0056 -0.32
  256.029 C12H12Cl2NO+ 1 256.029 -0.12
  284.0243 C13H12Cl2NO2+ 1 284.024 1.3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0386 15719.8 47
  67.0543 265348.7 806
  69.0699 73140.7 222
  85.0649 18052.4 54
  95.0492 328545.2 999
  113.0598 102900.6 312
  161.9872 16761.3 50
  171.9716 58030.1 176
  178.0417 28071.5 85
  185.9872 94714.2 287
  187.9664 14123.4 42
  192.0579 16795.5 51
  193.0651 19631.7 59
  197.9872 24532.9 74
  200.0026 10609.9 32
  203.0494 27392.4 83
  212.003 56061.8 170
  213.9828 22173 67
  221.06 20141.6 61
  228.034 109362.6 332
  238.0184 57463.2 174
  241.0055 14294.8 43
  256.029 317803.2 966
  284.0243 70268.4 213
//
