ACCESSION: MSBNK-Athens_Univ-AU337406
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; CE: Ramp 17.6-26.5 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 3374

CH$NAME: 2,6-Dichlorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅Cl₂NO
CH$EXACT_MASS: 188.9748191
CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl
CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
CH$LINK: CAS 2008-58-4
CH$LINK: CHEBI 28435
CH$LINK: KEGG C10934
CH$LINK: PUBCHEM CID:16183
CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15359
CH$LINK: COMPTOX DTXSID7022170

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.6-26.5 eV
AC$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 4.407 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$FOCUSED_ION: BASE_PEAK 189.9813
MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821
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$SPLASH: splash10-00di-0900000000-5cbf023c90dedf9fdc26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.959 C6H3Cl2+ 1 144.9606 -11.58
  146.9564 C6H3Cl[37]Cl+ 1 146.9582 -12.55
  146.9745 C6H5Cl2+ 1 146.9763 -11.94
  162.9695 C6H5Cl2O+ 1 162.9712 -10.16
  164.9675 C6H5Cl[37]ClO+ 1 164.9688 -7.7
  171.9706 C7H4Cl2N+ 1 171.9715 -5.41
  172.9548 C7H3Cl2O+ 1 172.9555 -4.42
  173.9589 C6[13]CH3Cl2O+ 1 173.9594 -3.31
  174.9518 C7H3Cl[37]ClO+ 1 174.9531 -7.67
  189.9812 C7H6Cl2NO+ 1 189.9821 -4.53
  190.9845 C6[13]CH6Cl2NO+ 1 190.986 -7.76
  191.9781 C7H6Cl[37]ClNO+ 1 191.9797 -8.41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  144.959 4368 15
  146.9564 2016 7
  146.9745 2304 8
  162.9695 3032 10
  164.9675 1648 5
  171.9706 16364 56
  172.9548 286868 999
  173.9589 23736 82
  174.9518 132900 462
  189.9812 94312 328
  190.9845 6252 21
  191.9781 47708 166
//