ACCESSION: MSBNK-Eawag-EQ310202
RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁Cl₂NO₂
CH$EXACT_MASS: 283.01668
CH$SMILES: Clc1cc(cc(Cl)c1)N2C(=O)C3(CC3(C2=O)C)C
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 32809-16-8
CH$LINK: KEGG C10986
CH$LINK: PUBCHEM CID:36242
CH$LINK: INCHIKEY QXJKBPAVAHBARF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33326
CH$LINK: COMPTOX DTXSID9033923

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 284.0241
MS$FOCUSED_ION: PRECURSOR_M/Z 284.024
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0a59-0090000000-81b9e421d86dbe4fa2f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0698 C5H9+ 1 69.0699 -0.68
  85.0648 C5H9O+ 1 85.0648 0.45
  95.0491 C6H7O+ 1 95.0491 -0.12
  113.0597 C6H9O2+ 1 113.0597 -0.32
  123.044 C7H7O2+ 2 123.0441 -0.78
  161.9871 C6H6Cl2N+ 2 161.9872 -0.62
  171.9714 C7H4Cl2N+ 2 171.9715 -0.64
  173.9873 C7H6Cl2N+ 2 173.9872 0.51
  178.0419 C10H9ClN+ 2 178.0418 0.26
  185.9872 C8H6Cl2N+ 2 185.9872 0.26
  187.9662 C7H4Cl2NO+ 2 187.9664 -1.15
  192.0575 C11H11ClN+ 1 192.0575 0.29
  193.0654 C11H12ClN+ 1 193.0653 0.73
  197.9871 C9H6Cl2N+ 2 197.9872 -0.26
  199.9666 C8H4Cl2NO+ 2 199.9664 0.52
  202.0416 C12H9ClN+ 1 202.0418 -0.96
  203.0495 C12H10ClN+ 1 203.0496 -0.44
  212.0029 C10H8Cl2N+ 2 212.0028 0.42
  213.9819 C9H6Cl2NO+ 2 213.9821 -0.73
  214.0185 C10H10Cl2N+ 2 214.0185 -0.15
  220.0526 C12H11ClNO+ 1 220.0524 0.92
  221.0603 C12H12ClNO+ 1 221.0602 0.39
  227.9977 C10H8Cl2NO+ 2 227.9977 -0.07
  228.0341 C11H12Cl2N+ 1 228.0341 -0.27
  238.0185 C12H10Cl2N+ 1 238.0185 0
  239.0264 C12H11Cl2N+ 1 239.0263 0.48
  240.0341 C12H12Cl2N+ 1 240.0341 0.04
  241.0057 C11H9Cl2NO+ 1 241.0056 0.54
  256.0291 C12H12Cl2NO+ 1 256.029 0.06
  266.0132 C13H10Cl2NO+ 1 266.0134 -0.66
  284.0239 C13H12Cl2NO2+ 1 284.024 -0.18
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  67.0542 781441.5 36
  69.0698 421456.5 19
  85.0648 50375.3 2
  95.0491 2062378.6 95
  113.0597 1633138.9 75
  123.044 182768.8 8
  161.9871 242765 11
  171.9714 262652.3 12
  173.9873 40260.7 1
  178.0419 102391.1 4
  185.9872 385004.3 17
  187.9662 85407.7 3
  192.0575 95045.8 4
  193.0654 67210 3
  197.9871 234035.5 10
  199.9666 112792.7 5
  202.0416 41930.9 1
  203.0495 124660.5 5
  212.0029 400734.7 18
  213.9819 287849.5 13
  214.0185 312603.4 14
  220.0526 116867.6 5
  221.0603 258890.7 12
  227.9977 239836.2 11
  228.0341 1417021.7 65
  238.0185 541228.7 25
  239.0264 48650.2 2
  240.0341 56605.8 2
  241.0057 76803.5 3
  256.0291 21530096.3 999
  266.0132 82883.1 3
  284.0239 20909938.9 970
//