ACCESSION: MSBNK-Athens_Univ-AU256705
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.242 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$SPLASH: splash10-001i-0900000000-abb70f4217691ad83453
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 1 115.0542 -2.57
  117.0563 C8H7N+ 2 117.0573 -8.19
  118.0638 C5H10O3+ 2 118.0624 11.24
  119.0715 C5H11O3+ 2 119.0703 10.39
  119.0846 C9H11+ 1 119.0855 -7.5
  120.0796 C8H10N+ 2 120.0808 -9.76
  121.0865 C5H13O3+ 2 121.0859 5.04
  122.0953 C8H12N+ 2 122.0964 -9.45
  128.0608 C10H8+ 1 128.0621 -9.62
  129.0677 C10H9+ 1 129.0699 -17.02
  130.064 C9H8N+ 2 130.0651 -8.54
  131.0706 C6H11O3+ 2 131.0703 2.7
  132.0797 C9H10N+ 2 132.0808 -8.36
  133.0864 C6H13O3+ 2 133.0859 3.34
  134.0953 C9H12N+ 2 134.0964 -8.52
  135.0665 C5H11O4+ 2 135.0652 9.85
  135.0988 C8[13]CH12N+ 1 135.1003 -11.46
  142.0644 C10H8N+ 2 142.0651 -5.38
  143.0715 C7H11O3+ 2 143.0703 8.86
  144.0796 C10H10N+ 2 144.0808 -8.24
  145.0871 C7H13O3+ 2 145.0859 8.12
  146.0938 C7H14O3+ 2 146.0937 0.13
  147.1008 C7H15O3+ 2 147.1016 -5.04
  148.074 C6H12O4+ 2 148.073 6.48
  148.1105 C7H16O3+ 2 148.1094 7.51
  149.0819 C6H13O4+ 2 149.0808 7.15
  149.114 C6[13]CH16O3+ 1 149.1133 4.52
  150.0899 C9H12NO+ 2 150.0913 -9.45
  151.0934 C8[13]CH12NO+ 1 151.0952 -12.14
  155.058 C7H9NO3+ 1 155.0577 2.01
  158.0949 C8H14O3+ 2 158.0937 7.45
  159.1006 C8H15O3+ 2 159.1016 -6.29
  160.1107 C8H16O3+ 2 160.1094 8.37
  161.1142 C7[13]CH16O3+ 1 161.1133 5.52
  162.1262 C8H18O3+ 2 162.125 7.43
  163.1296 C7[13]CH18O3+ 1 163.1289 3.84
  164.1054 C10H14NO+ 2 164.107 -9.57
  165.1097 C9[13]CH14NO+ 1 165.1109 -7.12
  192.1374 C12H18NO+ 2 192.1383 -4.7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  115.0539 6928 34
  117.0563 35280 176
  118.0638 20160 100
  119.0715 5488 27
  119.0846 5396 26
  120.0796 9632 48
  121.0865 4364 21
  122.0953 1112 5
  128.0608 5792 28
  129.0677 1408 7
  130.064 104552 523
  131.0706 26012 130
  132.0797 199656 999
  133.0864 47096 235
  134.0953 144652 723
  135.0665 6584 32
  135.0988 15844 79
  142.0644 1240 6
  143.0715 4688 23
  144.0796 101760 509
  145.0871 124812 624
  146.0938 28368 141
  147.1008 6364 31
  148.074 5856 29
  148.1105 71700 358
  149.0819 6000 30
  149.114 7516 37
  150.0899 11488 57
  151.0934 1388 6
  155.058 1168 5
  158.0949 4876 24
  159.1006 2316 11
  160.1107 126652 633
  161.1142 15536 77
  162.1262 24448 122
  163.1296 3268 16
  164.1054 8128 40
  165.1097 1072 5
  192.1374 2504 12
//