MassBank Record: SM846703



 Propyzamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM846703
RECORD_TITLE: Propyzamide; 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 8467

CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11Cl2NO CH$EXACT_MASS: 255.02177 CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: CHEBI 34935 CH$LINK: KEGG C14333 CH$LINK: PUBCHEM CID:32154 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 29822
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.240 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 334.1044 MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 MS$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: splash10-0079-0920000000-5941a8b19108259e5253 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.15 65.0387 C5H5+ 1 65.0386 1.33 67.0543 C5H7+ 1 67.0542 1.18 84.9839 C4H2Cl+ 1 84.984 -0.54 85.0648 C5H9O+ 1 85.0648 -0.13 108.9841 C6H2Cl+ 1 108.984 1.29 120.9606 C4H3Cl2+ 1 120.9606 -0.51 126.9945 C6H4ClO+ 2 126.9945 -0.31 128.0023 C6H5ClO+ 2 128.0023 -0.43 139.0056 C9HNO+ 1 139.0053 2.76 144.9602 C6H3Cl2+ 1 144.9606 -3.13 146.9762 C6H5Cl2+ 1 146.9763 -0.4 158.9762 C7H5Cl2+ 1 158.9763 -0.82 162.9712 C6H5Cl2O+ 1 162.9712 0.28 171.9712 C10HClO+ 2 171.971 1.12 172.9556 C7H3Cl2O+ 1 172.9555 0.11 172.9661 C9ClNO+ 1 172.9663 -1.06 189.982 C7H6Cl2NO+ 1 189.9821 -0.29 201.9819 C8H6Cl2NO+ 1 201.9821 -0.79 256.029 C12H12Cl2NO+ 1 256.029 -0.28 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 57.0701 53720.6 1 65.0387 2150379.5 40 67.0543 6239675.5 118 84.9839 202143.5 3 85.0648 410564.6 7 108.9841 104565.2 1 120.9606 53449.3 1 126.9945 257019.9 4 128.0023 163654.8 3 139.0056 114528.2 2 144.9602 225119.9 4 146.9762 1628967.9 31 158.9762 85069.4 1 162.9712 454418.1 8 171.9712 230175.8 4 172.9556 29633734 564 172.9661 1497553.4 28 189.982 52486704 999 201.9819 137476.3 2 256.029 19981698 380 //