ACCESSION: MSBNK-Eawag-EQ317552
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 30; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.0312
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0145
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$SPLASH: splash10-004i-0490000000-9c2fe1f1fafacec27429
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.9617 C6H3Cl2- 1 144.9617 -0.34
  145.9894 CH6Cl2N3O- 2 145.9893 0.47
  146.9858 C2H7Cl2NO2- 1 146.9859 -0.83
  164.0001 CH8Cl2N3O2- 1 163.9999 1
  186.9723 C8H5Cl2O- 1 186.9723 0.09
  188.9517 C7H3Cl2O2- 1 188.9516 0.8
  189.9966 C8H8Cl2O- 1 189.9958 4.22
  208.007 C8H10Cl2O2- 1 208.0063 3.25
  212.9754 C9H5Cl2NO- 1 212.9754 0.1
  227.9989 C10H8Cl2NO- 1 227.9988 0.16
  254.0146 C12H10Cl2NO- 1 254.0145 0.42
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  144.9617 1528467.2 370
  145.9894 133943.8 32
  146.9858 66449.4 16
  164.0001 75320.6 18
  186.9723 261852.5 63
  188.9517 41384 10
  189.9966 152879.3 37
  208.007 114596.7 27
  212.9754 166729 40
  227.9989 4120548 999
  254.0146 528189.7 128
//