ACCESSION: MSBNK-Athens_Univ-AU322106
RECORD_TITLE: Acetochlor; LC-ESI-QTOF; MS2; CE: Ramp 20.5-30.8 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3221

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$EXACT_MASS: 269.1182566
CH$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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.5-30.8 eV
AC$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 10.307 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$FOCUSED_ION: BASE_PEAK 224.083
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0930000000-49d7945745f86b2085af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0486 C3H7O+ 2 59.0491 -8.58
  76.9787 C2H2ClO+ 1 76.9789 -2.37
  90.0109 C3H5ClN+ 2 90.0105 4.05
  120.0802 C8H10N+ 2 120.0808 -4.97
  131.0724 C9H9N+ 2 131.073 -4.27
  131.0839 C4H16ClO2+ 2 131.0833 4.04
  132.0794 C3H15ClNO2+ 2 132.0786 5.95
  133.0877 C9H11N+ 2 133.0886 -6.98
  134.091 C8[13]CH11N+ 1 134.0925 -11.48
  146.0948 C4H17ClNO2+ 2 146.0942 3.69
  147.1034 C10H13N+ 2 147.1043 -5.73
  148.1115 C10H14N+ 2 148.1121 -4.21
  149.0948 C10H13O+ 2 149.0961 -8.59
  149.1144 C9[13]CH14N+ 1 149.116 -10.49
  150.1181 C8[13]C2H14N+ 1 150.1193 -8.47
  160.1104 C5H19ClNO2+ 2 160.1099 3.48
  173.0813 C11H11NO+ 1 173.0835 -13.06
  188.1067 C12H14NO+ 1 188.107 -1.38
  206.072 C12H13ClN+ 1 206.0731 -5.3
  224.0835 C12H15ClNO+ 1 224.0837 -0.92
  225.0865 C11[13]CH15ClNO+ 1 225.0876 -4.75
  226.0799 C12H15[37]ClNO+ 1 226.0813 -6.19
  227.0832 C12H16ClO2+ 1 227.0833 -0.51
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.0486 9872 42
  76.9787 2412 10
  90.0109 3768 16
  120.0802 2156 9
  131.0724 1168 5
  131.0839 2044 8
  132.0794 10512 45
  133.0877 54996 237
  134.091 4600 19
  146.0948 3328 14
  147.1034 3656 15
  148.1115 231260 999
  149.0948 3772 16
  149.1144 34232 147
  150.1181 1292 5
  160.1104 1492 6
  173.0813 1628 7
  188.1067 3128 13
  206.072 2388 10
  224.0835 82936 358
  225.0865 9424 40
  226.0799 27052 116
  227.0832 2120 9
//