MassBank Record: MSBNK-Athens_Univ-AU337404
ACCESSION: MSBNK-Athens_Univ-AU337404
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 189.9815
MS$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$SPLASH: splash10-00di-0900000000-35fbbb7a2b80ec309c4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.9835 C6H2Cl+ 1 108.984 -4.26
126.9932 C6H4ClO+ 1 126.9945 -10.02
128.002 C6H5ClO+ 1 128.0023 -2.85
135.994 C7H3ClN+ 1 135.9949 -6.49
144.9599 C6H3Cl2+ 1 144.9606 -5.18
145.9632 C5[13]CH3Cl2+ 1 145.964 -5.48
146.9569 C6H3[37]Cl[35]Cl+ 1 146.9577 -5.44
154.0052 C7H5ClNO+ 1 154.0054 -1.61
154.9985 C6H4ClN2O+ 1 155.0007 -13.72
162.9698 C6H5Cl2O+ 1 162.9712 -8.55
163.9997 C7H3ClN3+ 1 164.001 -7.98
165.9965 C4H6Cl2N3+ 2 165.9933 19.4
171.9711 C7H4Cl2N+ 1 171.9715 -2.39
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
175.9548 C5H2Cl2N2O+ 1 175.9539 5.13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
108.9835 736 39
126.9932 772 40
128.002 672 35
135.994 796 42
144.9599 5200 275
145.9632 540 28
146.9569 3396 180
154.0052 416 22
154.9985 432 22
162.9698 2900 153
163.9997 2220 117
165.9965 504 26
171.9711 576 30
172.9541 18836 999
173.9575 1912 101
174.9516 10300 546
175.9548 632 33
//