ACCESSION: MSBNK-Eawag-EQ00310205
RECORD_TITLE: Procymidone; 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 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 75 % (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: splash10-014i-9510000000-e777c86a524b492f514e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.57
  67.0543 C5H7+ 1 67.0542 0.37
  69.07 C5H9+ 1 69.0699 1.84
  84.9839 C4H2Cl+ 1 84.984 -0.15
  85.0648 C5H9O+ 1 85.0648 -0.19
  95.0492 C6H7O+ 2 95.0491 0.55
  151.0184 C8H6ClN+ 2 151.0183 0.57
  160.9795 C6H5Cl2N+ 2 160.9794 0.95
  162.9709 C6H5Cl2O+ 1 162.9712 -1.8
  164.0258 C12H4O+ 2 164.0257 0.85
  165.0338 C9H8ClN+ 2 165.034 -0.98
  171.9714 C7H4Cl2N+ 2 171.9715 -0.9
  172.9669 C9ClNO+ 1 172.9663 3.54
  173.9874 C7H6Cl2N+ 2 173.9872 1.16
  178.0418 C10H9ClN+ 2 178.0418 0.04
  188.0269 C11H7ClN+ 1 188.0262 4.1
  192.0574 C11H11ClN+ 1 192.0575 -0.04
  197.987 C9H6Cl2N+ 2 197.9872 -0.81
  212.0028 C10H8Cl2N+ 2 212.0028 0.05
  238.0185 C12H10Cl2N+ 1 238.0185 -0.1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 68853.2 172
  67.0543 399724.2 999
  69.07 12812.2 32
  84.9839 12384.3 30
  85.0648 12848.1 32
  95.0492 57066.6 142
  151.0184 16154.2 40
  160.9795 6192.3 15
  162.9709 21396.6 53
  164.0258 25738.6 64
  165.0338 15410.9 38
  171.9714 40361.1 100
  172.9669 73258.7 183
  173.9874 10548.3 26
  178.0418 56145.7 140
  188.0269 8714.9 21
  192.0574 17744.7 44
  197.987 31302.6 78
  212.0028 36686.2 91
  238.0185 83161.9 207
//
