ACCESSION: MSBNK-Eawag-EA008513
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-00di-0900000000-eef7794fd6006ab09c1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9631 CClO+ 1 62.9632 -1.25
  63.0228 C5H3+ 1 63.0229 -1.21
  74.0151 C6H2+ 1 74.0151 -0.7
  75.0229 C6H3+ 1 75.0229 -0.75
  84.9839 C4H2Cl+ 1 84.984 -0.76
  86.9632 C3ClO+ 1 86.9632 -0.68
  90.0337 C6H4N+ 1 90.0338 -0.84
  98.9995 C5H4Cl+ 1 98.9996 -1.36
  100.0181 C7H2N+ 1 100.0182 -0.95
  108.9839 C6H2Cl+ 1 108.984 -0.5
  109.9919 C6H3Cl+ 1 109.9918 0.73
  110.9995 C6H4Cl+ 1 110.9996 -0.49
  112.9788 C5H2ClO+ 1 112.9789 -0.96
  118.0287 C7H4NO+ 1 118.0287 -0.59
  120.9605 C4H3Cl2+ 1 120.9606 -0.92
  126.9944 C6H4ClO+ 1 126.9945 -0.86
  128.0022 C6H5ClO+ 1 128.0023 -1.05
  135.9947 C7H3ClN+ 1 135.9949 -1.42
  139.0056 C6H4ClN2+ 1 139.0058 -1.1
  143.9524 C6H2Cl2+ 1 143.9528 -2.83
  144.9605 C6H3Cl2+ 1 144.9606 -0.84
  154.0051 C7H5ClNO+ 1 154.0054 -1.93
  155.0005 C6H4ClN2O+ 1 155.0007 -1.21
  162.9711 C6H5Cl2O+ 1 162.9712 -0.59
  164.0009 C7H3ClN3+ 1 164.001 -0.86
  171.9714 C7H4Cl2N+ 1 171.9715 -0.59
  172.9555 C7H3Cl2O+ 1 172.9555 -0.15
  172.9666 C6H3Cl2N2+ 1 172.9668 -0.92
  173.9636 C7H4Cl2O+ 1 173.9634 1.26
  189.9819 C7H6Cl2NO+ 1 189.9821 -0.82
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  62.9631 2258.9 1
  63.0228 21788.9 15
  74.0151 16480.6 11
  75.0229 3925.4 2
  84.9839 37744.7 26
  86.9632 76760.2 53
  90.0337 30897.8 21
  98.9995 6958.7 4
  100.0181 35028 24
  108.9839 297445 209
  109.9919 4703.5 3
  110.9995 4152.4 2
  112.9788 8690.9 6
  118.0287 15373 10
  120.9605 21333.9 14
  126.9944 15927 11
  128.0022 11417.3 8
  135.9947 20287.7 14
  139.0056 26593.4 18
  143.9524 1679.4 1
  144.9605 128415 90
  154.0051 2701 1
  155.0005 9698 6
  162.9711 20863.6 14
  164.0009 155614.3 109
  171.9714 79249 55
  172.9555 1185051 832
  172.9666 1421395.7 999
  173.9636 10431.9 7
  189.9819 5546.5 3
//