ACCESSION: MSBNK-UFZ-WANA091701AD6CPH
RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 10%; 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$NAME: Acetochlor
CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀ClNO₂
CH$EXACT_MASS: 269.11825656
CH$SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS 35439-70-4
CH$LINK: CHEBI 2394
CH$LINK: KEGG C10925
CH$LINK: PUBCHEM CID:1988
CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1911
CH$LINK: COMPTOX DTXSID8023848

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
AC$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 11.646 min

MS$FOCUSED_ION: BASE_PEAK 224.0845
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5468045
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$SPLASH: splash10-00di-0090000000-5626fe16b14e5d04e5c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -2.41
  148.1123 C10H14N+ 1 148.1121 1.82
  224.0842 C12H15ClNO+ 1 224.0837 2.38
  270.1262 C14H21ClNO2+ 1 270.1255 2.3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.049 1240.4 7
  148.1123 6269.9 39
  224.0842 88255.1 551
  270.1262 159759.6 999
//