ACCESSION: MSBNK-Eawag-EQ00317508
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3175
CH$NAME: Propyzamide
CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide
CH$COMPOUND_CLASS: N/A
CH$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 11097-11-3
CH$LINK: CHEBI 34935
CH$LINK: KEGG C14333
CH$LINK: PUBCHEM CID:32154
CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29822
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
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 9.576 min
MS$FOCUSED_ION: BASE_PEAK 256.0291
MS$FOCUSED_ION: PRECURSOR_M/Z 256.029
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 427532914.61
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-05fr-9500000000-3e3478393647a77eef03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.1
  51.023 C4H3+ 1 51.0229 0.97
  53.0021 C3HO+ 1 53.0022 -1.04
  65.0385 C5H5+ 1 65.0386 -1.89
  74.0151 C6H2+ 1 74.0151 -0.1
  75.0229 C6H3+ 1 75.0229 -0.38
  84.9839 C4H2Cl+ 1 84.984 -0.51
  86.9633 C3ClO+ 2 86.9632 0.8
  108.984 C6H2Cl+ 1 108.984 0.52
  109.9918 C6H3Cl+ 1 109.9918 0.29
  144.9609 C6H3Cl2+ 1 144.9606 1.86
  172.9668 C9ClNO+ 1 172.9663 3.01
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0152 1874474.2 68
  51.023 1502010.4 55
  53.0021 787260.4 28
  65.0385 1044541.1 38
  74.0151 27259634 999
  75.0229 4479839 164
  84.9839 1018491.2 37
  86.9633 2635108.5 96
  108.984 20631982 756
  109.9918 1168336.9 42
  144.9609 784820.3 28
  172.9668 944913.9 34
//
