ACCESSION: MSBNK-UFZ-WANA3097237762PH
RECORD_TITLE: Dimoxystrobin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Dimoxystrobin
CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₂N₂O₃
CH$EXACT_MASS: 326.163042564
CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C
CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+
CH$LINK: CAS 149961-52-4
CH$LINK: CHEBI 83218
CH$LINK: PUBCHEM CID:10936292
CH$LINK: INCHIKEY WXUZAHCNPWONDH-DYTRJAOYSA-N
CH$LINK: CHEMSPIDER 9111528
CH$LINK: COMPTOX DTXSID3057981

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.112 min

MS$FOCUSED_ION: BASE_PEAK 327.1711
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35469544
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-014i-0900000000-7e35c9a0610ca2779d34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0386 C7H5+ 1 89.0386 0.12
  91.0539 C7H7+ 1 91.0542 -3.75
  116.0493 C8H6N+ 1 116.0495 -1.22
  117.0576 C8H7N+ 1 117.0573 2.37
  178.0774 C14H10+ 1 178.0777 -1.77
  180.0807 C13H10N+ 1 180.0808 -0.37
  194.0958 C14H12N+ 1 194.0964 -3.35
  223.0997 C15H13NO+ 1 223.0992 2.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  89.0386 3492.3 68
  91.0539 1739.2 34
  116.0493 51032.3 999
  117.0576 1648.6 32
  178.0774 1431.5 28
  180.0807 2655.9 51
  194.0958 2628.9 51
  223.0997 2933.4 57
//