ACCESSION: MSBNK-Eawag-EQ317551
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0fb9-0090000000-1abd76eccfddcf0616cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.9616 C6H3Cl2- 1 144.9617 -0.96
  145.9895 CH6Cl2N3O- 2 145.9893 0.89
  146.9858 C2H7Cl2NO2- 1 146.9859 -0.56
  164 CH8Cl2N3O2- 1 163.9999 0.33
  186.9724 C8H5Cl2O- 1 186.9723 0.78
  188.9518 C7H3Cl2O2- 1 188.9516 1.12
  189.9965 C8H8Cl2O- 1 189.9958 3.74
  208.0069 C8H10Cl2O2- 1 208.0063 2.96
  212.9753 C9H5Cl2NO- 1 212.9754 -0.27
  227.9988 C10H8Cl2NO- 1 227.9988 -0.01
  254.0145 C12H10Cl2NO- 1 254.0145 0.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  144.9616 360994.7 94
  145.9895 59778.1 15
  146.9858 23523.2 6
  164 15872.2 4
  186.9724 61760.2 16
  188.9518 12181.1 3
  189.9965 56417 14
  208.0069 339477.7 88
  212.9753 36963.5 9
  227.9988 3823861.6 999
  254.0145 3033622.8 792
//