ACCESSION: MSBNK-Eawag-EQ01138404
RECORD_TITLE: Metominostrobin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00kg-0900000000-aa68f4c8648430774bb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.09
  65.0386 C5H5+ 1 65.0386 0.3
  77.0385 C6H5+ 1 77.0386 -0.71
  95.0491 C6H7O+ 1 95.0491 -0.23
  105.0445 C6H5N2+ 1 105.0447 -1.71
  139.0543 C11H7+ 1 139.0542 0.57
  140.0494 C10H6N+ 1 140.0495 -0.6
  166.0651 C12H8N+ 1 166.0651 -0.42
  167.0495 C12H7O+ 1 167.0491 2.09
  193.0526 C13H7NO+ 1 193.0522 2.21
  194.0601 C13H8NO+ 1 194.06 0.32
  196.0757 C13H10NO+ 1 196.0757 0.28
  210.0915 C14H12NO+ 1 210.0913 0.64
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0287 13347037 152
  65.0386 3394802.5 38
  77.0385 6379469 72
  95.0491 1102993 12
  105.0445 2574841.2 29
  139.0543 13469267 153
  140.0494 4651226.5 53
  166.0651 83454272 951
  167.0495 841242.9 9
  193.0526 4527860.5 51
  194.0601 87656592 999
  196.0757 61831524 704
  210.0915 11138368 126
//