ACCESSION: MSBNK-BAFG-CSL23111016903
RECORD_TITLE: Metalaxyl; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-001j-1900000000-1f48622785f10fe6e8d4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  45.0338 59.8 999
  77.0383 2.2 36
  79.0535 3.9 65
  91.0542 5.9 98
  93.0702 0.9 15
  103.0539 3.2 53
  105.0697 17.9 299
  106.0643 1.2 20
  106.0771 1.9 31
  107.0854 2.2 36
  115.0549 2 33
  117.0572 7.5 125
  118.0646 6.3 105
  119.0728 1.4 23
  119.0847 4.5 75
  120.0804 3.6 60
  121.0879 2.4 40
  128.0616 1.4 23
  130.0646 19.1 319
  131.073 6.7 111
  132.0806 43.9 733
  133.0881 14.5 242
  134.0961 38.2 638
  135.067 1.2 20
  143.0714 0.7 11
  143.084 0.8 13
  144.0805 13.5 225
  145.0886 33.3 556
  146.0963 6 100
  147.1027 1.8 30
  148.1119 20.2 337
  149.0836 1.3 21
  150.0904 3.3 55
  158.096 1 16
  160.112 56 935
  162.1276 10.2 170
  164.1062 2.9 48
  192.1379 1.5 25
//