ACCESSION: MSBNK-CASMI_2016-SM848503
RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8485

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: CC12CC1(C)C(=O)N(C2=O)c1cc(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$LINK: CHEMSPIDER 33326
CH$LINK: COMPTOX DTXSID9033923

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.594 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.1144
MS$FOCUSED_ION: PRECURSOR_M/Z 284.024
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 2.3.1

PK$SPLASH: splash10-001i-1290000000-cc881c8e5141a4635abe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0809 C3H10N+ 1 60.0808 2.52
  65.0387 C5H5+ 1 65.0386 2.39
  67.0544 C5H7+ 1 67.0542 1.86
  69.0336 C4H5O+ 1 69.0335 1.63
  69.07 C5H9+ 1 69.0699 1.06
  95.0492 C6H7O+ 2 95.0491 0.44
  96.057 C6H8O+ 2 96.057 0.12
  113.0596 C6H9O2+ 2 113.0597 -0.58
  127.0181 C9H3O+ 2 127.0178 1.86
  132.9607 C5H3Cl2+ 1 132.9606 0.41
  134.0967 C9H12N+ 1 134.0964 2.28
  146.0964 C10H12N+ 1 146.0964 -0.08
  151.0185 C8H6ClN+ 2 151.0183 0.95
  157.029 C7H8ClNO+ 2 157.0289 0.43
  157.0889 C11H11N+ 1 157.0886 1.6
  158.0966 C11H12N+ 1 158.0964 1.13
  159.9716 C6H4Cl2N+ 2 159.9715 0.28
  161.9871 C6H6Cl2N+ 2 161.9872 -0.62
  165.0342 C9H8ClN+ 2 165.034 1.26
  171.9716 C7H4Cl2N+ 2 171.9715 0.33
  172.9668 C9ClNO+ 1 172.9663 3.18
  173.9876 C7H6Cl2N+ 1 173.9872 2.21
  177.0468 C11H10Cl+ 1 177.0466 1.23
  178.0419 C10H9ClN+ 2 178.0418 0.66
  179.0133 C9H6ClNO+ 2 179.0132 0.55
  179.0497 C10H10ClN+ 2 179.0496 0.5
  180.021 C9H7ClNO+ 2 180.0211 -0.28
  185.9873 C8H6Cl2N+ 2 185.9872 0.56
  187.9665 C7H4Cl2NO+ 2 187.9664 0.15
  188.0023 C11H5ClO+ 2 188.0023 0.02
  192.0574 C11H11ClN+ 1 192.0575 -0.41
  193.0655 C11H12ClN+ 1 193.0653 1.04
  197.9872 C9H6Cl2N+ 2 197.9872 -0.09
  199.9664 C8H4Cl2NO+ 2 199.9664 -0.01
  200.0028 C9H8Cl2N+ 2 200.0028 -0.35
  202.042 C12H9ClN+ 1 202.0418 1.02
  203.0497 C12H10ClN+ 1 203.0496 0.13
  206.0373 C11H9ClNO+ 1 206.0367 3.06
  212.003 C10H8Cl2N+ 2 212.0028 1.01
  213.0117 C10H9Cl2N+ 1 213.0107 4.75
  213.0227 C11H11Cl2+ 1 213.0232 -2.5
  213.9822 C9H6Cl2NO+ 2 213.9821 0.52
  214.0187 C10H10Cl2N+ 2 214.0185 1.05
  214.9901 C9H7Cl2NO+ 2 214.9899 0.75
  220.0525 C12H11ClNO+ 1 220.0524 0.62
  221.0601 C12H12ClNO+ 1 221.0602 -0.33
  227.9978 C10H8Cl2NO+ 2 227.9977 0.27
  228.0341 C11H12Cl2N+ 1 228.0341 -0.1
  238.0186 C12H10Cl2N+ 1 238.0185 0.71
  241.0052 C11H9Cl2NO+ 1 241.0056 -1.66
  256.0291 C12H12Cl2NO+ 1 256.029 0.31
  284.0242 C13H12Cl2NO2+ 1 284.024 0.73
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  60.0809 15879.7 11
  65.0387 17904 13
  67.0544 200833 149
  69.0336 13204.2 9
  69.07 36107.1 26
  95.0492 183492.2 136
  96.057 6091.2 4
  113.0596 15485.2 11
  127.0181 3042.6 2
  132.9607 3279.4 2
  134.0967 3819.9 2
  146.0964 4088.9 3
  151.0185 4511.1 3
  157.029 3920.8 2
  157.0889 12978.9 9
  158.0966 5266.7 3
  159.9716 67137.5 50
  161.9871 5530.8 4
  165.0342 5306.6 3
  171.9716 31932.5 23
  172.9668 5665.9 4
  173.9876 6232.3 4
  177.0468 5954.6 4
  178.0419 31976.7 23
  179.0133 11170.3 8
  179.0497 6842.6 5
  180.021 48021 35
  185.9873 91980 68
  187.9665 53037.1 39
  188.0023 3733.5 2
  192.0574 49034.5 36
  193.0655 29335.7 21
  197.9872 24258.9 18
  199.9664 16438.7 12
  200.0028 4191.5 3
  202.042 4837 3
  203.0497 18996 14
  206.0373 2875.1 2
  212.003 44740.9 33
  213.0117 3633.9 2
  213.0227 5707.3 4
  213.9822 69931.4 52
  214.0187 12769.3 9
  214.9901 3503.3 2
  220.0525 22359.9 16
  221.0601 18896.2 14
  227.9978 5671.4 4
  228.0341 88767.8 66
  238.0186 34105.8 25
  241.0052 11796.8 8
  256.0291 498745.1 372
  284.0242 1338189.5 999
//