ACCESSION: MSBNK-Athens_Univ-AU232105
RECORD_TITLE: Propyzamide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.726 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 256.0285
MS$FOCUSED_ION: PRECURSOR_M/Z 256.029
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0900000000-a06b2e0ca7aa363bfa69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.9833 C6H2Cl+ 1 108.984 -5.79
  110.9807 C6H2[37]Cl+ 1 110.9816 -7.63
  120.9599 C4H3Cl2+ 1 120.9606 -5.87
  126.9938 C6H4ClO+ 2 126.9945 -5.91
  128.0012 C6H5ClO+ 2 128.0023 -9.05
  128.9918 C6H4[37]ClO+ 1 128.9921 -2.11
  129.9983 C6H5[37]ClO+ 1 129.9999 -12.31
  132.08 C9H10N+ 1 132.0808 -6.02
  144.9592 C6H3Cl2+ 1 144.9606 -10.07
  145.962 C5[13]CH3Cl2+ 1 145.9645 -17.35
  146.9565 C6H3Cl[37]Cl+ 1 146.9582 -11.74
  146.9726 C6H5Cl2+ 1 146.9763 -24.77
  162.9698 C6H5Cl2O+ 1 162.9712 -8.3
  163.9729 C5[13]CH5Cl2O+ 1 163.9751 -13.61
  164.9672 C6H5Cl[37]ClO+ 1 164.9688 -9.62
  171.9698 C10HClO+ 2 171.971 -6.98
  172.9652 C9ClNO+ 1 172.9663 -6.26
  173.968 C8[13]CClNO+ 1 173.9702 -12.66
  174.962 C9[37]ClNO+ 1 174.9639 -10.58
  175.9648 C6H4Cl2NO+ 1 175.9664 -9.1
  189.9817 C7H6Cl2NO+ 1 189.9821 -2.06
  190.9993 C8H9Cl2O+ 1 191.0025 -16.7
  227.0212 C11H11Cl2N+ 1 227.0263 -22.63
  228.0249 C10[13]CH11Cl2N+ 1 228.0302 -23.16
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  108.9833 1232 12
  110.9807 552 5
  120.9599 680 6
  126.9938 3584 34
  128.0012 4236 41
  128.9918 672 6
  129.9983 648 6
  132.08 796 7
  144.9592 17196 167
  145.962 1376 13
  146.9565 10240 99
  146.9726 896 8
  162.9698 12604 122
  163.9729 956 9
  164.9672 6696 65
  171.9698 1816 17
  172.9652 102432 999
  173.968 8380 81
  174.962 55560 541
  175.9648 2624 25
  189.9817 940 9
  190.9993 696 6
  227.0212 3452 33
  228.0249 576 5
//