ACCESSION: MSBNK-UFZ-WANA011803B085PH
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Dimethachlor
CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈ClNO₂
CH$EXACT_MASS: 255.102606496
CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
CH$LINK: CAS 55353-08-7
CH$LINK: CHEBI 81911
CH$LINK: KEGG C18718
CH$LINK: PUBCHEM CID:39722
CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36319
CH$LINK: COMPTOX DTXSID3058111

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.147 min

MS$FOCUSED_ION: BASE_PEAK 334.1053
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5106406
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 3.11.2

PK$SPLASH: splash10-000i-0940000000-20cde4d1565f6ee3aea6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.62
  189.9823 C10H3ClO2+ 1 189.9816 3.75
  224.0839 C12H15ClNO+ 1 224.0837 0.88
  256.1098 C13H19ClNO2+ 1 256.1099 -0.18
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  67.0541 3569.7 22
  189.9823 160238.7 999
  224.0839 62457 389
  256.1098 20572.7 128
//