ACCESSION: MSBNK-Athens_Univ-AU232158
RECORD_TITLE: Propyzamide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.704 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 254.0143
MS$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$SPLASH: splash10-004i-0790000000-ddade37221ffaa1a5647
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.9616 C6H3Cl2- 1 144.9617 -1.06
  145.9645 C5[13]CH3Cl2- 1 145.9645 -0.18
  146.9579 C6H3Cl[37]Cl- 1 146.9582 -2.43
  148.9533 C5H3Cl2O- 1 148.9566 -22.74
  186.9718 C8H5Cl2O- 1 186.9723 -2.82
  188.965 C8H5Cl[37]ClO- 1 188.9688 -20.26
  190.9508 C10HCl2- 1 190.9461 24.56
  212.9732 C9H5Cl2NO- 1 212.9754 -9.98
  214.9699 C9H5Cl[37]ClNO- 1 214.9719 -8.93
  227.998 C10H8Cl2NO- 1 227.9988 -3.77
  228.9996 C9[13]CH8Cl2NO- 1 229.0016 -8.88
  229.9955 C10H8Cl[37]ClNO- 1 229.9953 0.78
  254.0127 C12H10Cl2NO- 1 254.0145 -6.9
  256.0134 C12H10Cl[37]ClNO- 1 256.011 9.56
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  144.9616 9292 781
  145.9645 848 71
  146.9579 5704 479
  148.9533 324 27
  186.9718 1724 145
  188.965 1208 101
  190.9508 756 63
  212.9732 1516 127
  214.9699 800 67
  227.998 11876 999
  228.9996 2020 169
  229.9955 6588 554
  254.0127 388 32
  256.0134 332 27
//