ACCESSION: MSBNK-Athens_Univ-AU256703
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2567

CH$NAME: Metalaxyl
CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1470582
CH$SMILES: COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
CH$LINK: CAS 70630-17-0
CH$LINK: CHEBI 82790
CH$LINK: KEGG C10947
CH$LINK: PUBCHEM CID:42586
CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 38839
CH$LINK: COMPTOX DTXSID6024175

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.276 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$FOCUSED_ION: BASE_PEAK 280.1549
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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$SPLASH: splash10-03di-0900000000-bf3d336f611301fea548
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0875 C8H11N+ 2 121.0886 -9.03
  130.064 C9H8N+ 2 130.0651 -8.9
  131.0717 C9H9N+ 2 131.073 -9.84
  132.0796 C9H10N+ 2 132.0808 -8.79
  133.0873 C9H11N+ 2 133.0886 -9.73
  134.0953 C9H12N+ 2 134.0964 -8.3
  135.0993 C8[13]CH12N+ 1 135.1003 -7.27
  144.0796 C10H10N+ 2 144.0808 -8
  145.0874 C10H11N+ 2 145.0886 -7.96
  146.095 C10H12N+ 2 146.0964 -9.88
  147.0995 C9[13]CH12N+ 1 147.1003 -5.49
  148.111 C7H16O3+ 2 148.1094 10.86
  149.1138 C6[13]CH16O3+ 1 149.1133 3.41
  150.0904 C9H12NO+ 2 150.0913 -6.24
  160.1111 C8H16O3+ 2 160.1094 10.47
  161.1143 C7[13]CH16O3+ 1 161.1133 6.5
  162.1264 C8H18O3+ 2 162.125 8.48
  163.1296 C7[13]CH18O3+ 1 163.1289 3.97
  164.1055 C7H16O4+ 2 164.1043 7.45
  165.1135 C10H15NO+ 2 165.1148 -7.8
  188.1057 C12H14NO+ 2 188.107 -7.09
  192.1376 C9H20O4+ 2 192.1356 10.13
  193.1406 C8[13]CH20O4+ 1 193.1395 5.53
  220.1324 C13H18NO2+ 1 220.1332 -3.51
  221.1351 C12[13]CH18NO2+ 1 221.1371 -8.95
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  121.0875 7108 5
  130.064 16708 12
  131.0717 10776 8
  132.0796 47704 36
  133.0873 66680 51
  134.0953 136400 105
  135.0993 12100 9
  144.0796 16296 12
  145.0874 79212 61
  146.095 78120 60
  147.0995 10584 8
  148.111 191540 148
  149.1138 19808 15
  150.0904 14132 10
  160.1111 1290068 999
  161.1143 121648 94
  162.1264 197992 153
  163.1296 21332 16
  164.1055 8708 6
  165.1135 28664 22
  188.1057 7540 5
  192.1376 618568 479
  193.1406 77308 59
  220.1324 132344 102
  221.1351 17260 13
//