ACCESSION: MSBNK-ACES_SU-AS000119
RECORD_TITLE: Metalaxyl; LC-APCI-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-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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 14.769400
AC$CHROMATOGRAPHY: UOA_RTI 557.6100
AC$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$FOCUSED_ION: BASE_PEAK 60.05592
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1546
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00di-0590000000-72013d5a904c7b9919d2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  105.06983 1592566 23
  118.06554 781438 11
  119.086 514513 8
  121.08864 562088 8
  130.06509 1207037 18
  131.07344 861664 13
  132.07562 388544 6
  132.08072 4807328 70
  133.08871 3217025 47
  134.09665 5414126 79
  144.08104 825999 12
  145.08896 6523392 96
  146.09636 1633036 24
  147.10448 369662 5
  148.11241 5337922 78
  150.09198 644337 9
  160.1123 14597888 214
  162.12794 3528200 52
  164.10651 371930 5
  165.11552 668486 10
  192.13852 12386816 181
  212.99249 470281 7
  213.00584 920043 13
  220.13301 68229632 999
  248.12845 31210752 457
  252.15759 349687 5
  280.15414 15095040 221
//