ACCESSION: MSBNK-Eawag-EQ317503
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3175

CH$NAME: Propyzamide
CH$NAME: 3,5-bis(chloranyl)-N-(2-methylbut-3-yn-2-yl)benzamide
CH$NAME: Promamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁Cl₂NO
CH$EXACT_MASS: 255.02177
CH$SMILES: Clc1cc(C(=O)NC(C#C)(C)C)cc(Cl)c1
CH$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: KEGG C14333
CH$LINK: PUBCHEM CID:32154
CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29822
CH$LINK: COMPTOX DTXSID2020420

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.0295
MS$FOCUSED_ION: PRECURSOR_M/Z 256.029
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00dr-1900000000-ceafb6a30ef1634d1464
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0025 ClH4N+ 1 53.0027 -3.17
  65.0387 C5H5+ 1 65.0386 1.9
  67.0543 C5H7+ 1 67.0542 1.39
  84.984 C4H2Cl+ 1 84.984 0.42
  85.0648 C5H9O+ 1 85.0648 -0.13
  108.9839 C6H2Cl+ 1 108.984 -0.68
  120.9607 C4H3Cl2+ 1 120.9606 0.23
  126.9946 C6H4ClO+ 2 126.9945 0.48
  128.0024 C6H5ClO+ 2 128.0023 0.75
  129.0102 C6H6ClO+ 2 129.0102 -0.15
  139.0057 C9HNO+ 1 139.0053 2.98
  144.9601 C6H3Cl2+ 1 144.9606 -3.95
  146.9763 C6H5Cl2+ 1 146.9763 0.46
  162.9712 C6H5Cl2O+ 1 162.9712 0.02
  171.9717 C7H4Cl2N+ 2 171.9715 0.93
  172.9557 C7H3Cl2O+ 1 172.9555 0.89
  172.9661 C9ClNO+ 1 172.9663 -1.06
  189.9822 C7H6Cl2NO+ 1 189.9821 0.5
  256.0291 C12H12Cl2NO+ 1 256.029 0.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0025 159019.3 1
  65.0387 6697526.8 61
  67.0543 20553339.5 189
  84.984 550668.9 5
  85.0648 324267.6 2
  108.9839 405082.2 3
  120.9607 258316.3 2
  126.9946 348270.4 3
  128.0024 296123.6 2
  129.0102 139746.4 1
  139.0057 512374.4 4
  144.9601 730396.8 6
  146.9763 9469814.4 87
  162.9712 970796.1 8
  171.9717 1002591.8 9
  172.9557 108204125.2 999
  172.9661 5410689.5 49
  189.9822 100795862.5 930
  256.0291 1693515.5 15
//