ACCESSION: MSBNK-Athens_Univ-AU337403
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.4 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$SPLASH: splash10-00di-0900000000-e9529d3c3c93faec701b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.9845 C6H2Cl+ 1 108.984 5.28
  126.9945 C6H4ClO+ 1 126.9945 0.19
  128.0013 C6H5ClO+ 1 128.0023 -7.79
  135.9943 C7H3ClN+ 1 135.9949 -3.74
  144.9602 C6H3Cl2+ 1 144.9606 -2.64
  146.957 Cl2H3N3O2+ 1 146.9597 -18.34
  154.0044 C7H5ClNO+ 1 154.0054 -6.77
  155.0002 C6H4ClN2O+ 1 155.0007 -2.74
  162.9704 C6H5Cl2O+ 1 162.9712 -5.13
  164 C7H3ClN3+ 1 164.001 -5.98
  165.997 C4H6Cl2N3+ 1 165.9933 22.16
  172.9541 C7H3Cl2O+ 1 172.9555 -8.28
  172.9553 C7H3Cl2O+ 1 172.9555 -1.43
  173.9575 C6[13]CH3Cl2O+ 1 173.9589 -8.05
  174.9516 C7H3[37]Cl[35]ClO+ 1 174.9527 -6.29
  175.9548 C5H2Cl2N2O+ 1 175.9539 5.13
  189.9814 C7H6Cl2NO+ 1 189.9821 -3.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  108.9845 360 8
  126.9945 1036 23
  128.0013 832 18
  135.9943 764 17
  144.9602 3644 81
  146.957 2420 53
  154.0044 856 19
  155.0002 568 12
  162.9704 2876 64
  164 3372 75
  165.997 732 16
  172.9541 44808 999
  173.9575 5204 116
  174.9516 28520 636
  175.9548 1368 30
  189.9814 1280 28
//