ACCESSION: MSBNK-Athens_Univ-AU383330
RECORD_TITLE: Dichlormid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
DATE: 2016.02.28
AUTHORS: Nikiforos Alygizakis, 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$NAME: Dichlormid
CH$NAME: 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
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 1.374 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$FOCUSED_ION: BASE_PEAK 127.0729
MS$FOCUSED_ION: PRECURSOR_M/Z 230.011
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0002-0930000000-19337bb74675e9be4274
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.9718 C6H6Cl2Na+ 1 170.9739 -12.22
  198.9659 C7H6Cl2NaO+ 1 198.9688 -14.36
  200.9635 C7H6Cl[37]ClNaO+ 1 200.9664 -14.2
  230.0078 C8H11Cl2NNaO+ 1 230.011 -14.06
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  170.9718 328 184
  198.9659 1776 999
  200.9635 344 193
  230.0078 516 290
//