ACCESSION: MSBNK-LCSB-LU064302
RECORD_TITLE: Metalaxyl; LC-ESI-QFT; MS2; CE: 30; 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 8595
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8594
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 33349818.15625
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$SPLASH: splash10-006x-0950000000-76718d6ccbfed4dfd280
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0887 C8H11N+ 1 121.0886 1.16
  132.0807 C9H10N+ 1 132.0808 -0.41
  133.0886 C9H11N+ 1 133.0886 -0.27
  134.0964 C9H12N+ 1 134.0964 -0.13
  146.0963 C10H12N+ 1 146.0964 -1.06
  148.112 C10H14N+ 1 148.1121 -0.39
  160.1121 C11H14N+ 1 160.1121 -0.13
  161.0833 C10H11NO+ 1 161.0835 -1.38
  162.1277 C11H16N+ 1 162.1277 -0.37
  165.1149 C10H15NO+ 1 165.1148 0.3
  188.1071 C12H14NO+ 2 188.107 0.61
  192.1382 C12H18NO+ 2 192.1383 -0.26
  208.0609 C10H10NO4+ 1 208.0604 2.46
  208.1336 C12H18NO2+ 1 208.1332 1.86
  220.1332 C13H18NO2+ 1 220.1332 -0.22
  221.0124 C13H3NO3+ 1 221.0107 7.3
  248.128 C14H18NO3+ 1 248.1281 -0.5
  252.1603 C14H22NO3+ 1 252.1594 3.59
  280.1542 C15H22NO4+ 1 280.1543 -0.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  121.0887 8949 1
  132.0807 9077.5 1
  133.0886 43654.7 5
  134.0964 71083.1 9
  146.0963 85092.2 11
  148.112 815482.5 109
  160.1121 2345617.5 314
  161.0833 21018.5 2
  162.1277 264227.6 35
  165.1149 235159.5 31
  188.1071 73441.1 9
  192.1382 7444008.5 999
  208.0609 18547.3 2
  208.1336 44384.7 5
  220.1332 6400698.5 858
  221.0124 7542.7 1
  248.128 358629.7 48
  252.1603 8944.8 1
  280.1542 63261 8
//