ACCESSION: MSBNK-Eawag-EQ00317504
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-00di-1900000000-ed5e9c2d3f1eae0745ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.57
  67.0542 C5H7+ 1 67.0542 0.26
  84.984 C4H2Cl+ 1 84.984 0.12
  120.9604 C4H3Cl2+ 1 120.9606 -2
  126.9945 C6H4ClO+ 2 126.9945 -0.15
  128.0024 C6H5ClO+ 2 128.0023 0.35
  129.0101 C6H6ClO+ 2 129.0102 -0.69
  139.0053 C9HNO+ 1 139.0053 0.26
  146.9764 C6H5Cl2+ 1 146.9763 0.63
  162.9713 C6H5Cl2O+ 1 162.9712 0.64
  171.9712 C10HClO+ 2 171.971 0.78
  172.9552 C7H3Cl2O+ 1 172.9555 -1.9
  172.9671 C9ClNO+ 1 172.9663 4.51
  189.9821 C7H6Cl2NO+ 1 189.9821 0.08
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0386 4750974.5 91
  67.0542 10969027 210
  84.984 1445669.6 27
  120.9604 644666.1 12
  126.9945 1238839.1 23
  128.0024 1487690 28
  129.0101 609557.4 11
  139.0053 744988.3 14
  146.9764 3822891.8 73
  162.9713 3613979 69
  171.9712 676814.8 12
  172.9552 52028512 999
  172.9671 5603069.5 107
  189.9821 10247591 196
//
