ACCESSION: MSBNK-Athens_Univ-AU232106
RECORD_TITLE: Propyzamide; LC-ESI-QTOF; MS2; CE: Ramp 20.0-30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.0-30.0 eV
AC$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 9.755 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$FOCUSED_ION: BASE_PEAK 256.0292
MS$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$SPLASH: splash10-007c-0900000000-2b46a62df05555d0e675
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0381 C5H5+ 1 65.0386 -6.83
  67.0539 C5H7+ 1 67.0542 -4.44
  68.057 C4[13]CH7+ 1 68.0581 -16.06
  146.9764 C6H5Cl2+ 1 146.9763 0.81
  148.9733 C6H5Cl[37]Cl+ 1 148.9739 -4.22
  162.9709 C6H5Cl2O+ 1 162.9712 -1.78
  172.9561 C7H3Cl2O+ 1 172.9555 3.31
  173.9594 C6[13]CH3Cl2O+ 1 173.9594 -0.24
  174.9533 C7H3Cl[37]ClO+ 1 174.9531 0.68
  189.9825 C7H6Cl2NO+ 1 189.9821 2.06
  190.9857 C6[13]CH6Cl2NO+ 1 190.986 -1.78
  191.9799 C7H6Cl[37]ClNO+ 1 191.9797 1.32
  256.0294 C12H12Cl2NO+ 1 256.029 1.52
  258.0272 C12H12Cl[37]ClNO+ 1 258.0266 2.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0381 10144 45
  67.0539 46084 204
  68.057 3120 13
  146.9764 11768 52
  148.9733 5604 24
  162.9709 2356 10
  172.9561 132640 588
  173.9594 9680 42
  174.9533 82468 366
  189.9825 225024 999
  190.9857 17092 75
  191.9799 123576 548
  256.0294 6056 26
  258.0272 4608 20
//