ACCESSION: MSBNK-Athens_Univ-AU383301
RECORD_TITLE: Dichlormid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3833

CH$NAME: Dichlormid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁Cl₂NO
CH$EXACT_MASS: 207.0217693
CH$SMILES: C=CCN(CC=C)C(=O)C(Cl)Cl
CH$IUPAC: InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2
CH$LINK: CAS 37764-25-3
CH$LINK: CHEBI 81956
CH$LINK: KEGG C18782
CH$LINK: PUBCHEM CID:37829
CH$LINK: INCHIKEY YRMLFORXOOIJDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34686
CH$LINK: COMPTOX DTXSID4027997

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.061 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$FOCUSED_ION: BASE_PEAK 208.0301
MS$FOCUSED_ION: PRECURSOR_M/Z 208.029
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0bt9-0190000000-2b724eae283eb338a54a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.9655 C2H4Cl2NO+ 1 127.9664 -7.48
  132.0216 C5H7ClNO+ 1 132.0211 4.09
  137.9885 C4H6Cl2N+ 2 137.9872 9.78
  139.9668 C3H4Cl2NO+ 1 139.9664 2.57
  141.964 C3H4Cl[37]ClNO+ 1 141.964 -0.48
  149.9854 C8H3ClO+ 2 149.9867 -8.81
  153.9821 C4H6Cl2NO+ 1 153.9821 0.09
  165.9833 C5H6Cl2NO+ 1 165.9821 7.25
  208.0303 C8H12Cl2NO+ 1 208.029 5.81
  209.0335 C7[13]CH12Cl2NO+ 1 209.0329 2.62
  210.0271 C8H12Cl[37]ClNO+ 1 210.0266 2.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  127.9655 368 8
  132.0216 348 7
  137.9885 324 7
  139.9668 5088 115
  141.964 2784 63
  149.9854 344 7
  153.9821 612 13
  165.9833 564 12
  208.0303 43916 999
  209.0335 4260 96
  210.0271 27340 621
//