ACCESSION: MSBNK-BAFG-CSL23111016891
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fvl-9600000000-b31cca2c8acfb367378e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0231 1.3 60
  45.0337 6.6 306
  49.007 0.8 37
  50.0151 2.4 111
  51.0228 8 371
  63.0229 1.3 60
  64.0298 0.4 18
  65.0384 6.5 302
  77.0385 21.5 999
  78.0456 1.4 65
  79.0544 4.1 190
  80.0498 0.7 32
  89.038 6.8 315
  90.0459 6.1 283
  91.0538 10.3 478
  93.0572 0.6 27
  102.0458 1.2 55
  103.0543 5.6 260
  104.0503 0.9 41
  105.0428 0.7 32
  105.0693 2.7 125
  106.0646 1.8 83
  115.054 5.6 260
  116.0532 0.8 37
  117.057 13.6 631
  118.0649 2 92
  119.0741 0.5 23
  120.0803 0.7 32
  128.0489 0.9 41
  129.0574 0.4 18
  130.0653 6.6 306
  131.0723 0.4 18
  132.0806 1.3 60
  134.096 0.5 23
  142.0639 1.2 55
  143.0722 1.9 88
  144.0805 3.2 148
  148.0758 0.8 37
//