MassBank Record: SM848553



 Procymidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 33326
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //