MassBank Record: SM848503



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


ACCESSION: 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, 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 POSITIVE 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 //