MassBank Record: MSBNK-UFZ-WANA091703B085PH
ACCESSION: MSBNK-UFZ-WANA091703B085PH
RECORD_TITLE: Acetochlor; 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$NAME: Acetochlor
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-00di-0190000000-0e670d27b098ef85e094
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.049 C3H7O+ 1 59.0491 -2.47
131.0861 C10H11+ 1 131.0855 4.45
148.1125 C10H14N+ 1 148.1121 2.85
194.0739 C11H13ClN+ 1 194.0731 4.17
210.0684 C11H13ClNO+ 2 210.068 2.03
224.0842 C12H15ClNO+ 1 224.0837 2.38
270.1262 C14H21ClNO2+ 1 270.1255 2.42
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
59.049 5118.1 33
131.0861 1405.1 9
148.1125 30207.7 198
194.0739 2446 16
210.0684 2566 16
224.0842 152179.6 999
270.1262 40157.2 263
//
system version 2.2.6-SNAPSHOT