ACCESSION: MSBNK-BAFG-CSL23111016897
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Metalaxyl
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1471
CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
CH$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$LINK: CAS 57837-19-1
CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.17 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00nf-5900000000-ef56fbec5906cb148f50
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.0224 0.4 13
  45.0335 15.1 497
  50.0149 0.8 26
  51.0227 3.3 108
  63.0229 0.7 23
  65.0382 2.9 95
  77.0385 22.4 738
  78.0456 1.2 39
  79.0543 9.5 313
  80.05 0.6 19
  89.038 2.2 72
  90.0461 3.9 128
  91.0539 16.9 557
  93.071 0.5 16
  102.0459 0.6 19
  103.0537 8.4 276
  104.0494 0.9 29
  104.0614 0.6 19
  105.0463 0.4 13
  105.0692 10.9 359
  106.0644 3.6 118
  107.0727 1 32
  115.0537 6.3 207
  116.0491 0.8 26
  116.0605 1 32
  117.0575 30.3 999
  118.0648 5.5 181
  119.0726 2.1 69
  120.0808 2.5 82
  127.0549 0.5 16
  128.0493 1 32
  128.06 0.7 23
  130.0643 17.5 576
  131.0726 2.1 69
  132.0804 10.2 336
  133.0879 0.9 29
  134.0611 1.8 59
  134.0958 5 164
  142.0646 1 32
  143.072 2.6 85
  144.0803 15.5 511
  145.0869 1.2 39
  146.0956 0.9 29
  148.0751 2.3 75
  148.1113 0.7 23
  158.0974 0.6 19
//