ACCESSION: MSBNK-BAFG-CSL23111016893
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fvl-9300000000-bb524218582f9d136197
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  37.0073 0.5 27
  38.0154 0.4 22
  39.0229 1.5 83
  45.0334 2.8 155
  49.0064 0.6 33
  50.0148 3.1 172
  51.0228 9.5 527
  52.0296 0.4 22
  62.0152 0.9 49
  63.0227 2 111
  65.0385 5.1 283
  74.0161 0.5 27
  75.0233 0.6 33
  77.0384 18 999
  78.0453 1.2 66
  79.0546 1.9 105
  80.0497 0.7 38
  89.0383 8.1 449
  90.0463 5.1 283
  91.0541 7.5 416
  102.0462 1.6 88
  103.0549 3.9 216
  104.0481 1 55
  105.0443 0.5 27
  105.069 0.9 49
  106.0653 1.2 66
  115.0537 2.8 155
  116.0492 1 55
  117.0572 7.5 416
  118.0645 0.7 38
  120.0833 0.4 22
  128.0499 0.6 33
  130.0645 3.3 183
  142.0672 1.3 72
  143.0714 1.3 72
  144.0811 1.1 61
//