ACCESSION: MSBNK-Eawag-EA010404
RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 104

CH$NAME: Acetochlor
CH$NAME: 2-chloranyl-N-(ethoxymethyl)-N-(2-ethyl-6-methyl-phenyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀ClNO₂
CH$EXACT_MASS: 269.1177
CH$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 34256-82-1
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0002-0920000000-fed1d109596fc1b8c187
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.02
  90.0106 C3H5ClN+ 1 90.0105 0.96
  131.0855 C10H11+ 1 131.0855 -0.51
  132.081 C9H10N+ 1 132.0808 1.55
  133.0885 C9H11N+ 1 133.0886 -0.61
  146.0968 C10H12N+ 1 146.0964 2.56
  147.1037 C10H13N+ 1 147.1043 -3.61
  148.1121 C10H14N+ 1 148.1121 -0.04
  149.0959 C10H13O+ 2 149.0961 -1.55
  188.1065 C12H14NO+ 1 188.107 -2.82
  194.073 C11H13ClN+ 2 194.0731 -0.74
  206.0727 C12H13ClN+ 1 206.0731 -1.81
  224.0836 C12H15ClNO+ 1 224.0837 -0.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0491 11704.6 48
  90.0106 14019.5 58
  131.0855 10748 44
  132.081 3939.3 16
  133.0885 10485.6 43
  146.0968 3052.7 12
  147.1037 5208.2 21
  148.1121 240702.5 999
  149.0959 19241.3 79
  188.1065 2630.6 10
  194.073 3501.9 14
  206.0727 7376.2 30
  224.0836 61326.1 254
//