ACCESSION: MSBNK-Eawag-EQ317556
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0002-0900000000-b382d0b389bb2e3f2747
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -0.67
  97.0659 C6H9O- 1 97.0659 -0.29
  129.9945 CH6Cl2N3- 2 129.9944 0.34
  137.0606 C8H9O2- 1 137.0608 -1.48
  144.9616 C6H3Cl2- 1 144.9617 -0.82
  145.9894 CH6Cl2N3O- 2 145.9893 0.68
  146.9858 C2H7Cl2NO2- 1 146.9859 -0.97
  147.9845 C6H6Cl2- 1 147.9852 -4.49
  171.9859 C8H6Cl2- 1 171.9852 4.22
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0396 1760.7 14
  97.0659 2699.9 22
  129.9945 7408.1 60
  137.0606 2439.6 19
  144.9616 8173.1 66
  145.9894 121921.2 999
  146.9858 63180.4 517
  147.9845 2312.8 18
  171.9859 21317.8 174
//