ACCESSION: MSBNK-Athens_Univ-AU256701
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.287 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$FOCUSED_ION: BASE_PEAK 280.1548
MS$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$SPLASH: splash10-008a-0090000000-4773fc64b32dd660dcab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.1107 C7H16O3+ 2 148.1094 8.68
  160.1105 C8H16O3+ 2 160.1094 7.01
  192.1373 C9H20O4+ 2 192.1356 8.57
  193.1404 C8[13]CH20O4+ 1 193.1395 4.34
  220.1324 C13H18NO2+ 1 220.1332 -3.55
  221.1358 C12[13]CH18NO2+ 1 221.1371 -6.05
  222.1378 C11[13]C2H18NO2+ 1 222.1405 -11.8
  248.1277 C14H18NO3+ 1 248.1281 -1.86
  249.1307 C13[13]CH18NO3+ 1 249.132 -5.4
  250.1335 C12[13]C2H18NO3+ 1 250.1354 -7.64
  280.1542 C15H22NO4+ 1 280.1543 -0.46
  281.1572 C14[13]CH22NO4+ 1 281.1582 -3.8
  282.1595 C13[13]C2H22NO4+ 1 282.1616 -7.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  148.1107 11484 5
  160.1105 24884 12
  192.1373 165188 81
  193.1404 19768 9
  220.1324 1681792 826
  221.1358 176496 86
  222.1378 12452 6
  248.1277 1617684 794
  249.1307 170428 83
  250.1335 14720 7
  280.1542 2033828 999
  281.1572 305780 150
  282.1595 25384 12
//