ACCESSION: MSBNK-LCSB-LU064304
RECORD_TITLE: Metalaxyl; LC-ESI-QFT; MS2; CE: 60; 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 8561
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8560
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 36747422.15625
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$SPLASH: splash10-03di-0900000000-9af6832fc86e9377132a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.38
  59.0491 C3H7O+ 1 59.0491 -1.54
  79.0542 C6H7+ 1 79.0542 -0.3
  91.0543 C7H7+ 1 91.0542 0.85
  103.0542 C8H7+ 1 103.0542 -0.6
  105.07 C8H9+ 1 105.0699 0.72
  106.0777 C8H10+ 1 106.0777 -0.11
  107.0854 C8H11+ 1 107.0855 -0.79
  117.0574 C8H7N+ 1 117.0573 0.47
  117.0699 C9H9+ 1 117.0699 0.38
  118.0651 C8H8N+ 1 118.0651 0.18
  118.0779 C9H10+ 1 118.0777 1.96
  119.0731 C8H9N+ 1 119.073 0.91
  119.0856 C9H11+ 1 119.0855 0.89
  120.0808 C8H10N+ 1 120.0808 0.18
  121.0887 C8H11N+ 1 121.0886 1.03
  121.1008 C9H13+ 1 121.1012 -3.15
  123.0806 C8H11O+ 1 123.0804 1.13
  128.062 C10H8+ 1 128.0621 -0.05
  130.0652 C9H8N+ 1 130.0651 0.95
  131.0731 C9H9N+ 1 131.073 1.08
  131.0853 C10H11+ 1 131.0855 -1.5
  132.0809 C9H10N+ 1 132.0808 0.75
  133.0887 C9H11N+ 1 133.0886 0.54
  133.1009 C10H13+ 1 133.1012 -2.35
  134.0965 C9H12N+ 1 134.0964 0.44
  135.1043 C9H13N+ 1 135.1043 0.01
  143.0857 C11H11+ 1 143.0855 1.08
  144.0809 C10H10N+ 1 144.0808 0.9
  145.0887 C10H11N+ 1 145.0886 0.7
  146.0965 C10H12N+ 1 146.0964 0.51
  147.1044 C10H13N+ 1 147.1043 0.73
  148.1121 C10H14N+ 1 148.1121 0.33
  150.0915 C9H12NO+ 1 150.0913 0.83
  158.0965 C11H12N+ 1 158.0964 0.21
  159.1043 C11H13N+ 1 159.1043 0.23
  160.1122 C11H14N+ 1 160.1121 0.63
  161.0835 C10H11NO+ 1 161.0835 -0.15
  161.1198 C11H15N+ 1 161.1199 -0.77
  162.1278 C11H16N+ 1 162.1277 0.19
  164.1071 C10H14NO+ 1 164.107 0.46
  165.1152 C10H15NO+ 1 165.1148 2.33
  188.1074 C12H14NO+ 1 188.107 1.91
  192.1384 C12H18NO+ 2 192.1383 0.69
  208.0606 C10H10NO4+ 1 208.0604 0.77
  220.1333 C13H18NO2+ 1 220.1332 0.62
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.0495 9933.9 2
  59.0491 16661.4 4
  79.0542 10951.3 2
  91.0543 38057.5 9
  103.0542 9496.7 2
  105.07 154566 39
  106.0777 18073 4
  107.0854 31039 7
  117.0574 23102.5 5
  117.0699 21326.5 5
  118.0651 58075.3 14
  118.0779 5563.7 1
  119.0731 20578.9 5
  119.0856 94060 23
  120.0808 29579.7 7
  121.0887 63631.3 16
  121.1008 10644.2 2
  123.0806 18696.1 4
  128.062 26937.2 6
  130.0652 113351.9 28
  131.0731 116322.8 29
  131.0853 13066.7 3
  132.0809 479417.3 121
  133.0887 460546.4 116
  133.1009 24619.4 6
  134.0965 859078.4 217
  135.1043 25902 6
  143.0857 13510.5 3
  144.0809 81281.3 20
  145.0887 889683.4 225
  146.0965 362006.4 91
  147.1044 35373.4 8
  148.1121 938620.5 237
  150.0915 95489.7 24
  158.0965 41717.4 10
  159.1043 9048.2 2
  160.1122 3941442.8 999
  161.0835 21341.5 5
  161.1198 18548.9 4
  162.1278 815599.6 206
  164.1071 45289.9 11
  165.1152 27131.5 6
  188.1074 11597.5 2
  192.1384 373084.4 94
  208.0606 18409.9 4
  220.1333 53107.3 13
//