ACCESSION: MSBNK-ACES_SU-AS000189
RECORD_TITLE: Metalaxyl; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Metalaxyl
CH$NAME: Methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CH$COMPOUND_CLASS: Pesticides; Fungicides; Carboxamides
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1471
CH$SMILES: O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC1C)C)C
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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.836600
AC$CHROMATOGRAPHY: UOA_RTI 561.1400
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00di-0390000000-765915f6e801911267c3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  105.06997 58684928 28
  118.06548 21595136 10
  119.08611 26028800 12
  130.06502 50237184 24
  131.07335 26211072 12
  132.08063 143323904 68
  133.08864 83471360 39
  134.09656 201372672 95
  144.08118 53212416 25
  145.08911 212018176 100
  146.09627 42378752 20
  148.11256 186375936 88
  160.11221 513479680 242
  162.12784 106980352 50
  192.13838 459251456 217
  213.00403 25058304 12
  220.13242 2112598784 997
  220.13461 2116772096 999
  248.12878 826150912 390
  280.15457 417666816 197
//