ACCESSION: MSBNK-BAFG-CSL23111016902
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-016u-8900000000-c733c6c200fddb4dc770
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0228 0.7 27
  45.0335 10.3 409
  50.0151 1.9 75
  51.0228 5.7 226
  53.0389 0.4 15
  63.0225 0.6 23
  65.0382 4.2 167
  77.0384 23.3 927
  78.0469 2.2 87
  79.0541 7.6 302
  89.0381 4.1 163
  90.0462 4.6 183
  91.054 14.9 593
  93.0566 0.6 23
  93.0707 0.6 23
  102.0467 1.2 47
  103.0543 7.4 294
  104.0485 1.1 43
  104.0604 0.5 19
  105.0451 0.8 31
  105.0699 5.2 206
  106.0641 2.7 107
  115.0534 6.5 258
  116.0494 0.7 27
  116.063 0.7 27
  117.0574 25.1 999
  118.065 4 159
  119.0721 1.5 59
  120.0807 1.9 75
  127.0534 0.6 23
  128.0488 0.8 31
  128.0601 0.6 23
  129.0583 0.6 23
  130.0648 10.5 417
  131.0719 1.1 43
  132.0807 3.8 151
  134.0606 1.1 43
  134.0975 2 79
  142.0643 0.8 31
  143.0719 2.6 103
  144.08 7.3 290
  148.0762 0.7 27
//