ACCESSION: MSBNK-Athens_Univ-AU337402
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3374

CH$NAME: 2,6-Dichlorobenzamide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.3 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$FOCUSED_ION: BASE_PEAK 189.9814
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0900000000-7974875658986255ab46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.9592 C6H3Cl2+ 1 144.9606 -9.98
  146.9753 C6H5Cl2+ 1 146.9763 -6.56
  162.9705 C6H5Cl2O+ 1 162.9712 -4.21
  163.9997 C7H3ClN3+ 1 164.001 -8.19
  172.9541 C7H3Cl2O+ 1 172.9555 -8.28
  173.9575 C6[13]CH3Cl2O+ 1 173.9589 -8.05
  174.9516 C7H3[37]Cl[35]ClO+ 1 174.9527 -6.29
  175.9544 C5H2Cl2N2O+ 1 175.9539 3.09
  189.9814 C7H6Cl2NO+ 1 189.9821 -3.68
  190.9846 C6[13]CH6Cl2NO+ 1 190.9852 -3.14
  191.9783 C7H6[37]Cl[35]ClNO+ 1 191.9792 -4.69
  192.9813 C6[13]CH6[37]Cl[35]ClNO+ 1 192.9823 -5.18
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  144.9592 800 7
  146.9753 724 7
  162.9705 616 6
  163.9997 1048 10
  172.9541 101756 999
  173.9575 7312 71
  174.9516 53252 523
  175.9544 2844 27
  189.9814 23960 235
  190.9846 2396 24
  191.9783 12252 120
  192.9813 1008 9
//