ACCESSION: MSBNK-Athens_Univ-AU232103
RECORD_TITLE: Propyzamide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2321

CH$NAME: Propyzamide
CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁Cl₂NO
CH$EXACT_MASS: 255.0217693
CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C
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$LINK: CHEBI 34935
CH$LINK: KEGG C14333
CH$LINK: PUBCHEM CID:32154
CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29822
CH$LINK: COMPTOX DTXSID2020420

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.720 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 256.0289
MS$FOCUSED_ION: PRECURSOR_M/Z 256.029
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0900000000-381abddb786d997d10b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.9928 C6H4ClO+ 2 126.9945 -13.42
  128.0021 C6H5ClO+ 2 128.0023 -1.98
  144.9594 C6H3Cl2+ 1 144.9606 -8.24
  146.9566 C6H3Cl[37]Cl+ 1 146.9582 -11.29
  146.975 C6H5Cl2+ 1 146.9763 -8.54
  147.9781 C5[13]CH5Cl2+ 1 147.9802 -13.82
  148.9718 C6H5Cl[37]Cl+ 1 148.9739 -14.1
  162.9697 C6H5Cl2O+ 1 162.9712 -9.08
  164.9675 C6H5Cl[37]ClO+ 1 164.9688 -7.67
  171.9709 C10HClO+ 2 171.971 -0.71
  172.9547 C7H3Cl2O+ 1 172.9555 -4.91
  173.958 C6[13]CH3Cl2O+ 1 173.9594 -8.26
  174.9518 C7H3Cl[37]ClO+ 1 174.9531 -7.52
  189.9815 C7H6Cl2NO+ 1 189.9821 -3.23
  190.9836 C6[13]CH6Cl2NO+ 1 190.986 -12.31
  191.9784 C7H6Cl[37]ClNO+ 1 191.9797 -6.96
  227.0206 C11H11Cl2N+ 1 227.0263 -24.93
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  126.9928 1356 7
  128.0021 1472 7
  144.9594 4408 23
  146.9566 2552 13
  146.975 14348 77
  147.9781 988 5
  148.9718 7792 41
  162.9697 6184 33
  164.9675 3372 18
  171.9709 1940 10
  172.9547 185448 999
  173.958 16484 88
  174.9518 108496 584
  189.9815 113732 612
  190.9836 8020 43
  191.9784 57608 310
  227.0206 1300 7
//