ACCESSION: MSBNK-Eawag-EQ01138405
RECORD_TITLE: Metominostrobin; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-014l-1900000000-f661984512f3f4361e8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.51
  58.0288 C2H4NO+ 1 58.0287 0.31
  65.0387 C5H5+ 1 65.0386 1.59
  77.0386 C6H5+ 1 77.0386 0.19
  78.0464 C6H6+ 1 78.0464 0.03
  92.0259 C6H4O+ 1 92.0257 2.98
  95.0493 C6H7O+ 1 95.0491 1.86
  104.0261 C7H4O+ 1 104.0257 4.36
  105.0448 C6H5N2+ 1 105.0447 0.47
  115.0544 C9H7+ 1 115.0542 1.78
  139.0542 C11H7+ 1 139.0542 -0.09
  140.0495 C10H6N+ 1 140.0495 -0.06
  141.0697 C11H9+ 1 141.0699 -1.26
  166.0651 C12H8N+ 1 166.0651 0.03
  167.0497 C12H7O+ 1 167.0491 3.64
  167.0731 C12H9N+ 1 167.073 0.87
  193.0522 C13H7NO+ 1 193.0522 -0.24
  194.0599 C13H8NO+ 1 194.06 -0.78
  196.0757 C13H10NO+ 1 196.0757 0.12
  197.0592 C13H9O2+ 1 197.0597 -2.78
  210.0914 C14H12NO+ 1 210.0913 0.43
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0385 3140067.2 32
  58.0288 13759555 142
  65.0387 3046877 31
  77.0386 13868777 144
  78.0464 2782194.2 28
  92.0259 1419978.6 14
  95.0493 3783093.2 39
  104.0261 1033392.9 10
  105.0448 5120970 53
  115.0544 4878704 50
  139.0542 46296300 480
  140.0495 35175896 365
  141.0697 1633364.9 16
  166.0651 96175240 999
  167.0497 1208268.8 12
  167.0731 2642430.2 27
  193.0522 9469734 98
  194.0599 26263168 272
  196.0757 21599484 224
  197.0592 1326786 13
  210.0914 6736885.5 69
//