ACCESSION: MSBNK-LCSB-LU064303
RECORD_TITLE: Metalaxyl; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 643
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8588
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8583
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 279.1471
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.409 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26941246
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-03di-0900000000-93ee0578a1f6e95b87af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.08
  77.0385 C6H5+ 1 77.0386 -1.22
  105.07 C8H9+ 1 105.0699 0.79
  107.0856 C8H11+ 1 107.0855 1.06
  118.0651 C8H8N+ 1 118.0651 -0.6
  119.0856 C9H11+ 1 119.0855 0.51
  121.0888 C8H11N+ 1 121.0886 1.35
  130.065 C9H8N+ 1 130.0651 -0.69
  131.073 C9H9N+ 1 131.073 0.04
  132.0808 C9H10N+ 1 132.0808 0.4
  133.0887 C9H11N+ 1 133.0886 0.42
  134.0964 C9H12N+ 1 134.0964 -0.01
  135.1042 C9H13N+ 1 135.1043 -0.11
  144.081 C10H10N+ 1 144.0808 1.64
  145.0887 C10H11N+ 1 145.0886 0.49
  146.0965 C10H12N+ 1 146.0964 0.3
  147.1039 C10H13N+ 1 147.1043 -2.07
  148.1121 C10H14N+ 1 148.1121 0.02
  150.0913 C9H12NO+ 1 150.0913 -0.08
  158.0965 C11H12N+ 1 158.0964 0.21
  160.1121 C11H14N+ 1 160.1121 0.34
  161.0831 C10H11NO+ 2 161.0835 -2.43
  162.1277 C11H16N+ 1 162.1277 -0.19
  164.1072 C10H14NO+ 1 164.107 1.39
  165.1148 C10H15NO+ 1 165.1148 0.2
  188.1071 C12H14NO+ 2 188.107 0.61
  192.1383 C12H18NO+ 2 192.1383 0.21
  208.1335 C12H18NO2+ 1 208.1332 1.2
  220.1332 C13H18NO2+ 1 220.1332 0.2
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  59.0491 6004.2 1
  77.0385 6022 1
  105.07 19041.3 3
  107.0856 6521.2 1
  118.0651 9506.7 1
  119.0856 22277.1 4
  121.0888 44238.8 7
  130.065 8668.8 1
  131.073 21352 3
  132.0808 82709.1 14
  133.0887 255132.2 45
  134.0964 441764.1 79
  135.1042 12574.7 2
  144.081 17706.6 3
  145.0887 179215.2 32
  146.0965 362228.2 65
  147.1039 8520 1
  148.1121 993806.1 179
  150.0913 38633.5 6
  158.0965 14914.8 2
  160.1121 5544791.5 999
  161.0831 26521 4
  162.1277 850713.9 153
  164.1072 21049.9 3
  165.1148 151325.5 27
  188.1071 51295.1 9
  192.1383 3197190.2 576
  208.1335 6901.4 1
  220.1332 607139.2 109
//