ACCESSION: MSBNK-Eawag-EQ317504
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-1900000000-f13ba7fa1c2690089716
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0025 ClH4N+ 1 53.0027 -3.36
  62.9634 CClO+ 1 62.9632 2.88
  65.0387 C5H5+ 1 65.0386 1.74
  67.0543 C5H7+ 1 67.0542 1.39
  67.9893 C3O2+ 1 67.9893 0.58
  74.0151 C6H2+ 1 74.0151 -0.43
  84.984 C4H2Cl+ 1 84.984 0.3
  86.9632 C3ClO+ 1 86.9632 -0.68
  86.9997 C4H4Cl+ 1 86.9996 0.53
  108.9838 C6H2Cl+ 1 108.984 -1.05
  112.9789 C5H2ClO+ 2 112.9789 0.45
  120.9607 C4H3Cl2+ 1 120.9606 0.48
  126.9945 C6H4ClO+ 2 126.9945 0.01
  128.0024 C6H5ClO+ 2 128.0023 0.28
  129.0102 C6H6ClO+ 2 129.0102 0.09
  139.0057 C9HNO+ 1 139.0053 3.27
  144.9606 C6H3Cl2+ 1 144.9606 -0.22
  146.9763 C6H5Cl2+ 1 146.9763 0.33
  162.9712 C6H5Cl2O+ 1 162.9712 -0.1
  171.9717 C7H4Cl2N+ 2 171.9715 0.75
  172.9558 C7H3Cl2O+ 1 172.9555 1.35
  172.9663 C9ClNO+ 1 172.9663 0.1
  173.9642 C7H4Cl2O+ 1 173.9634 4.99
  189.9822 C7H6Cl2NO+ 1 189.9821 0.34
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0025 280878.6 2
  62.9634 111650.2 1
  65.0387 8774453.8 86
  67.0543 15401736.6 152
  67.9893 111170.6 1
  74.0151 115050.5 1
  84.984 1893688.6 18
  86.9632 264526.1 2
  86.9997 123817.1 1
  108.9838 849898.9 8
  112.9789 390649.1 3
  120.9607 908826.9 8
  126.9945 1433180.2 14
  128.0024 1316282.7 13
  129.0102 571565 5
  139.0057 2113105 20
  144.9606 1661735.1 16
  146.9763 6467234.2 63
  162.9712 4233278.9 41
  171.9717 1295891.8 12
  172.9558 100982987.6 999
  172.9663 24775064.8 245
  173.9642 126079.2 1
  189.9822 19674593.2 194
//