ACCESSION: MSBNK-UFZ-WANA2390237762PH
RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 255.021769332
CH$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$LINK: CHEMSPIDER 29822
CH$LINK: COMPTOX DTXSID2020420

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.074 min

MS$FOCUSED_ION: BASE_PEAK 230.1171
MS$FOCUSED_ION: PRECURSOR_M/Z 256.029
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11500178
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 3.11.2

PK$SPLASH: splash10-00di-0900000000-7f87be40ee2f40b46177
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -4.08
  67.054 C5H7+ 1 67.0542 -3.72
  105.0697 C8H9+ 1 105.0699 -1.31
  108.9838 C6H2Cl+ 1 108.984 -1.1
  126.9943 C6H4ClO+ 1 126.9945 -1.77
  128.0022 C6H5ClO+ 2 128.0023 -1.16
  132.0809 C9H10N+ 1 132.0808 1.1
  139.0057 C9HNO+ 1 139.0053 3.29
  144.9605 C6H3Cl2+ 1 144.9606 -1.09
  146.9762 C6H5Cl2+ 1 146.9763 -0.56
  162.971 C6H5Cl2O+ 1 162.9712 -1.27
  171.9715 C7H4Cl2N+ 2 171.9715 -0.23
  172.9555 C7H3Cl2O+ 1 172.9555 -0.55
  172.9664 C9ClNO+ 1 172.9663 0.84
  189.9818 C7H6Cl2NO+ 1 189.9821 -1.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0383 23214 57
  67.054 43129.1 105
  105.0697 5697.3 13
  108.9838 4082.2 10
  126.9943 7605.3 18
  128.0022 6076.9 14
  132.0809 2325.2 5
  139.0057 5859.8 14
  144.9605 14296.4 35
  146.9762 6508.8 15
  162.971 8274.8 20
  171.9715 11999.9 29
  172.9555 406759.3 999
  172.9664 325537.1 799
  189.9818 17709.8 43
//