ACCESSION: MSBNK-Eawag-EQ01138402
RECORD_TITLE: Metominostrobin; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11384

CH$NAME: Metominostrobin
CH$NAME: N-methyl-2-(2-phenoxyphenyl)-2-methoxyiminoacetamide
CH$NAME: 2-methoxyimino-N-methyl-2-(2-phenoxyphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆N₂O₃
CH$EXACT_MASS: 284.1161
CH$SMILES: CNC(=O)C(=NOC)C1=CC=CC=C1OC2=CC=CC=C2
CH$IUPAC: InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)
CH$LINK: CAS 133408-51-2
CH$LINK: PUBCHEM CID:86403
CH$LINK: INCHIKEY HIIRDDUVRXCDBN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26563468

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.515 min

MS$FOCUSED_ION: BASE_PEAK 285.1232
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0005-0920000000-c5e902f725975e198953
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.31
  194.0601 C13H8NO+ 1 194.06 0.32
  196.0757 C13H10NO+ 1 196.0757 0.2
  226.0866 C14H12NO2+ 1 226.0863 1.34
  238.0864 C15H12NO2+ 1 238.0863 0.62
  253.0964 C15H13N2O2+ 1 253.0972 -2.9
  254.0816 C15H12NO3+ 1 254.0812 1.65
  285.1232 C16H17N2O3+ 1 285.1234 -0.55
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0288 12299041 83
  194.0601 122395968 835
  196.0757 146352096 999
  226.0866 4057294.5 27
  238.0864 44511532 303
  253.0964 1288828.9 8
  254.0816 10828646 73
  285.1232 3503652.8 23
//