ACCESSION: MSBNK-Athens_Univ-AU322504
RECORD_TITLE: Alachlor; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3225

CH$NAME: Alachlor
CH$NAME: 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀ClNO₂
CH$EXACT_MASS: 269.1182566
CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS 15972-60-8
CH$LINK: CHEBI 2533
CH$LINK: KEGG C10928
CH$LINK: PUBCHEM CID:2078
CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1994
CH$LINK: COMPTOX DTXSID1022265

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.2 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$FOCUSED_ION: BASE_PEAK 238.099
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-000t-0900000000-56b06a1a995b2c236499
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0527 C3H12ClO2+ 2 115.052 5.44
  117.0573 C8H7N+ 2 117.0573 -0.24
  118.0642 C8H8N+ 2 118.0651 -7.97
  119.0711 C2H14ClNO2+ 2 119.0708 2.84
  120.079 C2H15ClNO2+ 2 120.0786 3.55
  129.0693 C10H9+ 2 129.0699 -4.19
  130.0647 C9H8N+ 2 130.0651 -3.52
  131.0715 C3H14ClNO2+ 2 131.0708 5.63
  132.08 C9H10N+ 2 132.0808 -6.24
  133.0858 C8[13]CH10N+ 1 133.0847 8.34
  134.0954 C9H12N+ 2 134.0964 -7.89
  143.0743 C10H9N+ 1 143.073 9.55
  144.08 C10H10N+ 2 144.0808 -5.57
  145.0864 C4H16ClNO2+ 2 145.0864 -0.38
  146.0954 C10H12N+ 2 146.0964 -6.84
  147.1034 C10H13N+ 2 147.1043 -5.5
  156.0791 C5H15ClNO2+ 2 156.0786 3.4
  158.0964 C11H12N+ 2 158.0964 -0.38
  160.0753 C10H10NO+ 1 160.0757 -2.35
  160.1117 C11H14N+ 2 160.1121 -2.49
  161.1179 C5H20ClNO2+ 2 161.1177 0.98
  162.1269 C11H16N+ 2 162.1277 -4.89
  163.1112 C11H15O+ 2 163.1117 -3.38
  163.1301 C6H17N3O2+ 2 163.1315 -8.73
  170.0951 C6H17ClNO2+ 2 170.0942 5.04
  173.0839 C11H11NO+ 1 173.0835 2.4
  174.09 C11H12NO+ 1 174.0913 -7.44
  184.1116 C13H14N+ 2 184.1121 -2.51
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115.0527 428 12
  117.0573 2196 65
  118.0642 1736 51
  119.0711 684 20
  120.079 468 13
  129.0693 300 8
  130.0647 1392 41
  131.0715 1524 45
  132.08 19524 581
  133.0858 2512 74
  134.0954 1888 56
  143.0743 392 11
  144.08 968 28
  145.0864 368 10
  146.0954 5484 163
  147.1034 33556 999
  156.0791 396 11
  158.0964 424 12
  160.0753 356 10
  160.1117 540 16
  161.1179 432 12
  162.1269 16844 501
  163.1112 680 20
  163.1301 2120 63
  170.0951 608 18
  173.0839 484 14
  174.09 820 24
  184.1116 392 11
//