ACCESSION: MSBNK-BAFG-CSL23111016892
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00lu-3900000000-0810dacb46da6fc69a3d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  39.0227 0.4 15
  45.0336 18.7 710
  51.0226 1.9 72
  65.0382 1.6 60
  77.0384 12.2 463
  78.0469 0.9 34
  79.0537 8.4 319
  80.0494 0.4 15
  89.038 1.3 49
  90.0464 1.7 64
  91.0539 14.7 558
  93.07 0.7 26
  103.0539 6.9 262
  104.0492 0.7 26
  104.0596 0.9 34
  105.0434 0.7 26
  105.0693 12 455
  106.0652 2.3 87
  106.0775 0.5 18
  107.0821 0.5 18
  115.0536 5.2 197
  116.049 0.4 15
  116.0605 0.8 30
  117.0574 26.3 999
  118.0649 6.7 254
  119.0739 3.1 117
  120.0806 3.4 129
  121.0886 0.6 22
  127.0546 0.5 18
  128.0492 0.4 15
  128.0607 1.1 41
  129.0547 0.6 22
  130.0649 20.1 763
  131.0725 2.7 102
  132.0804 17 645
  133.0882 2.3 87
  134.0601 1.2 45
  134.0955 10.7 406
  135.0665 1.1 41
  142.0658 0.5 18
  143.0721 1.6 60
  144.0803 17.7 672
  145.0882 3.3 125
  146.0946 0.6 22
  148.0749 2.1 79
  148.1118 1.4 53
  150.0919 0.5 18
  158.0953 0.8 30
  160.1123 1.1 41
//