ACCESSION: MSBNK-Athens_Univ-AU256704
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.251 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$FOCUSED_ION: BASE_PEAK 280.1545
MS$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$SPLASH: splash10-03e9-0900000000-caf511a627b07c6bc9ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.67
  117.0562 C8H7N+ 2 117.0573 -9.04
  118.064 C8H8N+ 2 118.0651 -9.56
  119.0711 C5H11O3+ 2 119.0703 6.71
  119.0847 C9H11+ 1 119.0855 -6.99
  120.0802 C8H10N+ 2 120.0808 -5.01
  121.0874 C8H11N+ 2 121.0886 -10.21
  128.0607 C10H8+ 1 128.0621 -10.18
  130.064 C9H8N+ 2 130.0651 -8.56
  131.0712 C6H11O3+ 2 131.0703 6.85
  132.0798 C9H10N+ 2 132.0808 -7.2
  133.0871 C6H13O3+ 2 133.0859 8.76
  134.0953 C9H12N+ 2 134.0964 -8.03
  135.0665 C5H11O4+ 2 135.0652 9.58
  135.0991 C8[13]CH12N+ 1 135.1003 -9.18
  144.0794 C10H10N+ 2 144.0808 -9.24
  145.0875 C10H11N+ 2 145.0886 -7.6
  146.0944 C7H14O3+ 2 146.0937 4.25
  147.1014 C7H15O3+ 2 147.1016 -1.33
  148.1109 C7H16O3+ 2 148.1094 9.92
  149.1138 C6[13]CH16O3+ 1 149.1133 3.52
  150.0901 C9H12NO+ 2 150.0913 -8.07
  158.0951 C11H12N+ 2 158.0964 -8.36
  160.111 C8H16O3+ 2 160.1094 10.08
  161.1145 C7[13]CH16O3+ 1 161.1133 7.44
  162.1265 C11H16N+ 2 162.1277 -7.76
  163.13 C10[13]CH16N+ 1 163.1316 -9.73
  164.1055 C7H16O4+ 2 164.1043 7.26
  165.1121 C7H17O4+ 2 165.1121 -0.11
  192.137 C9H20O4+ 2 192.1356 7.07
  193.1401 C8[13]CH20O4+ 1 193.1395 2.9
  220.1323 C13H18NO2+ 1 220.1332 -3.95
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  115.0537 4244 6
  117.0562 15260 24
  118.064 15372 25
  119.0711 4212 6
  119.0847 9316 15
  120.0802 7236 11
  121.0874 7196 11
  128.0607 4708 7
  130.064 56368 92
  131.0712 22784 37
  132.0798 171756 281
  133.0871 79596 130
  134.0953 194408 318
  135.0665 3736 6
  135.0991 19352 31
  144.0794 51172 83
  145.0875 175652 287
  146.0944 54532 89
  147.1014 11108 18
  148.1109 150956 247
  149.1138 15740 25
  150.0901 17844 29
  158.0951 7204 11
  160.111 610296 999
  161.1145 64608 105
  162.1265 113528 185
  163.13 13440 22
  164.1055 14620 23
  165.1121 4684 7
  192.137 37840 61
  193.1401 5404 8
  220.1323 9416 15
//