ACCESSION: MSBNK-BAFG-CSL23111016904
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-001j-2900000000-ebd51f590117ba09a461
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  45.0336 26.1 905
  51.0228 0.7 24
  65.0382 0.7 24
  77.0385 7.7 267
  79.0542 7.7 267
  89.0379 0.5 17
  90.0467 0.6 20
  91.0542 10.2 353
  93.0691 0.6 20
  103.0539 5.6 194
  104.0612 0.8 27
  105.0695 14.5 502
  106.064 2.2 76
  106.0774 1.8 62
  107.0726 0.4 13
  107.0854 0.8 27
  115.0538 3.3 114
  116.0484 0.5 17
  116.0611 0.4 13
  117.0574 19.5 676
  118.0647 6.5 225
  119.0725 2.2 76
  119.0834 1.4 48
  120.0796 3.6 124
  121.0877 1 34
  127.0534 0.5 17
  128.061 1.7 58
  130.0648 23.1 801
  131.0727 3.8 131
  132.0809 28.8 999
  133.0879 5.1 176
  134.0618 1.2 41
  134.0962 18.2 631
  135.067 1.2 41
  142.0641 0.8 27
  143.0725 1.5 52
  144.0805 17.7 613
  145.0879 10.2 353
  146.0956 2.2 76
  147.1108 0.4 13
  148.0744 1.7 58
  148.1114 5.9 204
  149.0846 1.2 41
  150.0908 1.4 48
  158.0963 0.8 27
  160.1112 6.2 215
  162.1269 0.9 31
  164.1078 0.8 27
//