ACCESSION: MSBNK-Athens_Univ-AU256702
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.259 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$FOCUSED_ION: BASE_PEAK 280.1546
MS$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$SPLASH: splash10-006x-0960000000-7d604f59701c470b8966
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0874 C9H11N+ 2 133.0886 -9.28
  134.0954 C9H12N+ 2 134.0964 -8.01
  145.0876 C10H11N+ 2 145.0886 -7.1
  146.095 C7H14O3+ 2 146.0937 8.92
  148.111 C7H16O3+ 2 148.1094 10.95
  149.114 C6[13]CH16O3+ 1 149.1133 5
  160.1111 C8H16O3+ 2 160.1094 10.59
  161.1143 C7[13]CH16O3+ 1 161.1133 6.13
  162.1265 C11H16N+ 2 162.1277 -7.84
  165.1138 C10H15NO+ 2 165.1148 -6.42
  188.1056 C9H16O4+ 2 188.1043 7.06
  192.1377 C9H20O4+ 2 192.1356 10.79
  193.1409 C8[13]CH20O4+ 1 193.1395 7.36
  194.1432 C7[13]C2H20O4+ 1 194.1429 1.72
  208.1322 C12H18NO2+ 1 208.1332 -4.6
  220.1327 C13H18NO2+ 1 220.1332 -2.16
  221.1358 C12[13]CH18NO2+ 1 221.1371 -5.73
  222.138 C11[13]C2H18NO2+ 1 222.1405 -11.25
  248.1276 C14H18NO3+ 1 248.1281 -1.96
  249.1308 C13[13]CH18NO3+ 1 249.132 -5.05
  280.1535 C15H22NO4+ 1 280.1543 -3.01
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  133.0874 20048 8
  134.0954 34988 15
  145.0876 13908 6
  146.095 33488 15
  148.111 206976 92
  149.114 21372 9
  160.1111 752276 337
  161.1143 78544 35
  162.1265 93004 41
  165.1138 65484 29
  188.1056 16720 7
  192.1377 2225656 999
  193.1409 293224 131
  194.1432 14228 6
  208.1322 15088 6
  220.1327 2223464 998
  221.1358 240836 108
  222.138 17932 8
  248.1276 108932 48
  249.1308 15480 6
  280.1535 23224 10
//