ACCESSION: MSBNK-Eawag-EA008507
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 85

CH$NAME: 2,6-Dichlorobenzamide
CH$NAME: 2,6-bis(chloranyl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅Cl₂NO
CH$EXACT_MASS: 188.9748
CH$SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.9823
MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0bt9-2900000000-64998b75fc9e068dd5d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9632 CClO+ 1 62.9632 -0.46
  63.0228 C5H3+ 1 63.0229 -2.48
  74.015 C6H2+ 1 74.0151 -1.1
  75.0228 C6H3+ 1 75.0229 -1.95
  84.9839 C4H2Cl+ 1 84.984 -0.99
  86.9632 C3ClO+ 1 86.9632 -0.56
  90.0338 C6H4N+ 1 90.0338 -0.17
  99 C5H4Cl+ 1 98.9996 4.2
  100.0181 C7H2N+ 1 100.0182 -0.55
  108.9838 C6H2Cl+ 1 108.984 -1.14
  109.9912 C6H3Cl+ 1 109.9918 -4.9
  110.9997 C6H4Cl+ 1 110.9996 0.59
  112.9786 C5H2ClO+ 1 112.9789 -2.47
  118.0284 C7H4NO+ 1 118.0287 -3.31
  120.9604 C4H3Cl2+ 1 120.9606 -1.83
  126.9942 C6H4ClO+ 1 126.9945 -2.75
  128.0024 C6H5ClO+ 1 128.0023 0.67
  135.9945 C7H3ClN+ 1 135.9949 -2.45
  139.0056 C6H4ClN2+ 1 139.0058 -1.24
  144.9604 C6H3Cl2+ 1 144.9606 -1.46
  146.9766 C6H5Cl2+ 1 146.9763 1.96
  154.0047 C7H5ClNO+ 1 154.0054 -4.4
  162.971 C6H5Cl2O+ 1 162.9712 -1.45
  164.0009 C7H3ClN3+ 1 164.001 -0.92
  171.9714 C7H4Cl2N+ 1 171.9715 -0.88
  189.9817 C7H6Cl2NO+ 1 189.9821 -2.24
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  62.9632 5105.8 11
  63.0228 42778.9 92
  74.015 36403.2 78
  75.0228 12503.4 27
  84.9839 61717.5 133
  86.9632 116653.9 252
  90.0338 43238.7 93
  99 10203.4 22
  100.0181 52364.3 113
  108.9838 461337.3 999
  109.9912 9163.3 19
  110.9997 12143.1 26
  112.9786 10500.4 22
  118.0284 29723 64
  120.9604 32743.2 70
  126.9942 25364.1 54
  128.0024 19792.6 42
  135.9945 40235.8 87
  139.0056 34089.3 73
  144.9604 209228.6 453
  146.9766 7044.2 15
  154.0047 12537 27
  162.971 37649.2 81
  164.0009 237863.9 515
  171.9714 128202.3 277
  189.9817 11464.9 24
//