ACCESSION: MSBNK-LCSB-LU064306
RECORD_TITLE: Metalaxyl; LC-ESI-QFT; MS2; CE: 90; 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 8508
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8507
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 35453643.0625
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$SPLASH: splash10-001i-0900000000-bebcca7e4c5b06ebbe39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.79
  56.0495 C3H6N+ 1 56.0495 -0.11
  59.0492 C3H7O+ 1 59.0491 0.66
  77.0384 C6H5+ 1 77.0386 -2.41
  79.0542 C6H7+ 1 79.0542 -0.01
  91.0543 C7H7+ 1 91.0542 0.52
  93.0699 C7H9+ 1 93.0699 0.39
  95.0492 C6H7O+ 1 95.0491 0.51
  103.0542 C8H7+ 1 103.0542 0.14
  104.062 C8H8+ 1 104.0621 -0.56
  105.0699 C8H9+ 1 105.0699 0.28
  106.0652 C7H8N+ 1 106.0651 0.56
  106.0777 C8H10+ 1 106.0777 0.1
  107.0856 C8H11+ 1 107.0855 0.99
  115.0543 C9H7+ 1 115.0542 0.52
  116.062 C9H8+ 1 116.0621 -0.24
  117.0573 C8H7N+ 1 117.0573 0.01
  117.0699 C9H9+ 1 117.0699 -0.07
  118.0651 C8H8N+ 1 118.0651 0.11
  118.0777 C9H10+ 1 118.0777 -0.04
  119.0731 C8H9N+ 1 119.073 1.62
  119.0855 C9H11+ 1 119.0855 -0.33
  120.0808 C8H10N+ 1 120.0808 0.37
  121.0887 C8H11N+ 1 121.0886 0.53
  121.101 C9H13+ 1 121.1012 -1.26
  122.0965 C8H12N+ 1 122.0964 0.74
  123.0805 C8H11O+ 1 123.0804 0.32
  128.062 C10H8+ 1 128.0621 -0.29
  129.07 C10H9+ 1 129.0699 1.27
  130.0652 C9H8N+ 1 130.0651 0.6
  131.073 C9H9N+ 1 131.073 0.5
  131.0854 C10H11+ 1 131.0855 -0.8
  132.0808 C9H10N+ 1 132.0808 0.29
  133.0886 C9H11N+ 1 133.0886 0.19
  133.1008 C10H13+ 1 133.1012 -2.69
  134.0964 C9H12N+ 1 134.0964 -0.01
  135.0678 C8H9NO+ 1 135.0679 -0.61
  135.1044 C9H13N+ 1 135.1043 1.25
  143.073 C10H9N+ 1 143.073 0.14
  144.0808 C10H10N+ 1 144.0808 0.37
  145.0886 C10H11N+ 1 145.0886 0.18
  146.0964 C10H12N+ 1 146.0964 -0.02
  147.1043 C10H13N+ 1 147.1043 0.63
  148.1121 C10H14N+ 1 148.1121 0.13
  149.0836 C9H11NO+ 1 149.0835 0.31
  150.0913 C9H12NO+ 1 150.0913 -0.39
  158.0965 C11H12N+ 1 158.0964 0.31
  159.1044 C11H13N+ 1 159.1043 0.71
  160.1121 C11H14N+ 1 160.1121 0.34
  162.1277 C11H16N+ 1 162.1277 0.1
  164.1072 C10H14NO+ 1 164.107 1.58
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0385 19130.5 18
  56.0495 5664 5
  59.0492 16658 15
  77.0384 9660.4 9
  79.0542 191180.2 182
  91.0543 243165.2 232
  93.0699 17051.6 16
  95.0492 50021.5 47
  103.0542 117650.3 112
  104.062 10961.4 10
  105.0699 549927.5 525
  106.0652 51199.8 48
  106.0777 51230.1 48
  107.0856 25132.9 24
  115.0543 72863.4 69
  116.062 17593.4 16
  117.0573 211880.1 202
  117.0699 55985.7 53
  118.0651 191052.1 182
  118.0777 23553.2 22
  119.0731 37640.8 35
  119.0855 76944.1 73
  120.0808 104537.1 99
  121.0887 50695.4 48
  121.101 10228.7 9
  122.0965 6688.8 6
  123.0805 16723.9 15
  128.062 35666.2 34
  129.07 8374.7 8
  130.0652 698516.5 667
  131.073 127760 122
  131.0854 21287.3 20
  132.0808 1044848.2 999
  133.0886 208005 198
  133.1008 21988.2 21
  134.0964 740788.5 708
  135.0678 40174.3 38
  135.1044 4208 4
  143.073 21601.3 20
  144.0808 494036.7 472
  145.0886 594351.7 568
  146.0964 90947.5 86
  147.1043 18831.2 18
  148.1121 285674.1 273
  149.0836 29120 27
  150.0913 34592.8 33
  158.0965 19984.1 19
  159.1044 4672.9 4
  160.1121 401759 384
  162.1277 66314.4 63
  164.1072 28351 27
//