ACCESSION: MSBNK-CASMI_2016-SM848553
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 NEGATIVE
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 11.605 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 193.0999
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0094
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$SPLASH: splash10-001i-0090000000-2d2ed954680ad1cd59a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0486 C4H5N3- 1 95.0489 -3.19
  159.9725 C6H4Cl2N- 2 159.9726 -1.08
  160.9564 C6H3Cl2O- 1 160.9566 -1.35
  212.9752 C9H5Cl2NO- 2 212.9754 -0.79
  239.0042 C12H9Cl2O- 1 239.0036 2.61
  254.0148 C12H10Cl2NO- 1 254.0145 1.18
  266.9856 C12H7Cl2NO2- 1 266.9859 -1.06
  282.0093 C13H10Cl2NO2- 1 282.0094 -0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  95.0486 3412.7 17
  159.9725 19806.7 99
  160.9564 4319.8 21
  212.9752 11449.1 57
  239.0042 4343.8 21
  254.0148 24490.7 123
  266.9856 3239.8 16
  282.0093 198866.7 999
//