ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 29822
CH$LINK: COMPTOX DTXSID2020420

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 11.240 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
//