ACCESSION: MSBNK-Athens_Univ-AU232157
RECORD_TITLE: Propyzamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.711 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 254.0146
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0145
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-004i-0090000000-5792c48d017c2947e14a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.9614 C6H3Cl2- 1 144.9617 -2.04
  146.9575 C6H3Cl[37]Cl- 1 146.9582 -4.81
  186.9747 C8H5Cl2O- 1 186.9723 12.63
  188.9694 C8H5Cl[37]ClO- 1 188.9688 3.46
  212.9714 C9H5Cl2NO- 1 212.9754 -18.42
  212.9785 C9H5Cl2NO- 1 212.9754 14.72
  214.9755 C9H5Cl[37]ClNO- 1 214.9719 16.93
  227.9979 C10H8Cl2NO- 1 227.9988 -4.1
  229.0008 C9[13]CH8Cl2NO- 1 229.0016 -3.92
  229.9953 C10H8Cl[37]ClNO- 1 229.9953 -0.36
  254.0135 C12H10Cl2NO- 1 254.0145 -3.9
  255.0171 C11[13]CH10Cl2NO- 1 255.0173 -0.81
  256.0103 C12H10Cl[37]ClNO- 1 256.011 -2.62
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  144.9614 4480 107
  146.9575 2376 57
  186.9747 884 21
  188.9694 612 14
  212.9714 696 16
  212.9785 568 13
  214.9755 548 13
  227.9979 41528 999
  229.0008 5240 126
  229.9953 22620 544
  254.0135 24460 588
  255.0171 4640 111
  256.0103 16384 394
//