ACCESSION: MSBNK-Eawag-EQ00317507
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0ab9-4900000000-9d5e305f1398a39e6db4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.11
  51.023 C4H3+ 1 51.0229 1.64
  53.0021 C3HO+ 1 53.0022 -0.89
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0542 C5H7+ 1 67.0542 0.26
  74.0151 C6H2+ 1 74.0151 0
  75.023 C6H3+ 1 75.0229 0.43
  84.9839 C4H2Cl+ 1 84.984 -0.06
  86.9633 C3ClO+ 2 86.9632 0.71
  108.984 C6H2Cl+ 1 108.984 0.59
  109.9919 C6H3Cl+ 1 109.9918 1.12
  120.9605 C4H3Cl2+ 1 120.9606 -1.43
  126.9947 C6H4ClO+ 2 126.9945 1.65
  128.0025 C6H5ClO+ 2 128.0023 0.95
  129.0103 C6H6ClO+ 2 129.0102 0.96
  139.0058 C9HNO+ 1 139.0053 3.78
  144.9606 C6H3Cl2+ 1 144.9606 -0.04
  162.9713 C6H5Cl2O+ 1 162.9712 0.36
  172.9669 C9ClNO+ 1 172.9663 3.63
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0151 758896.4 32
  51.023 1028116.9 44
  53.0021 594461.7 25
  65.0386 2181559.5 93
  67.0542 639827.7 27
  74.0151 7172941 307
  75.023 1832813.9 78
  84.9839 1203743 51
  86.9633 6264966.5 268
  108.984 23340638 999
  109.9919 727780.8 31
  120.9605 391313.7 16
  126.9947 716948.9 30
  128.0025 1208974 51
  129.0103 368403.5 15
  139.0058 471426.7 20
  144.9606 3171829.5 135
  162.9713 2072341.2 88
  172.9669 7714772.5 330
//
