ACCESSION: MSBNK-Eawag-EQ01138406
RECORD_TITLE: Metominostrobin; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00ko-1900000000-4494622e89ce0e0317f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.45
  53.0386 C4H5+ 1 53.0386 0.07
  58.0288 C2H4NO+ 1 58.0287 0.5
  65.0386 C5H5+ 1 65.0386 0.06
  76.031 C6H4+ 1 76.0308 2.65
  77.0386 C6H5+ 1 77.0386 0.29
  78.0465 C6H6+ 1 78.0464 1.3
  92.0258 C6H4O+ 1 92.0257 0.99
  95.0492 C6H7O+ 1 95.0491 0.49
  104.0261 C7H4O+ 1 104.0257 4.29
  105.045 C6H5N2+ 1 105.0447 2.43
  115.0541 C9H7+ 1 115.0542 -0.8
  116.0498 C8H6N+ 1 116.0495 3.07
  139.0543 C11H7+ 1 139.0542 0.35
  140.0495 C10H6N+ 1 140.0495 0.38
  166.0652 C12H8N+ 1 166.0651 0.31
  167.0727 C12H9N+ 1 167.073 -1.6
  168.0577 C12H8O+ 1 168.057 4.26
  193.0523 C13H7NO+ 1 193.0522 0.23
  194.0603 C13H8NO+ 1 194.06 1.19
  196.0761 C13H10NO+ 1 196.0757 2.07
  197.0607 C13H9O2+ 1 197.0597 4.81
  210.0911 C14H12NO+ 1 210.0913 -0.95
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.023 2293043 34
  53.0386 3694554.8 55
  58.0288 10981554 164
  65.0386 2446439.5 36
  76.031 1004024.9 15
  77.0386 17891096 267
  78.0465 2933467.8 43
  92.0258 2114875.2 31
  95.0492 3871961.8 57
  104.0261 2161587.8 32
  105.045 5364191.5 80
  115.0541 9580134 143
  116.0498 1698394.8 25
  139.0543 56533208 845
  140.0495 66775696 999
  166.0652 46430676 694
  167.0727 3109674.2 46
  168.0577 1060738 15
  193.0523 10972519 164
  194.0603 5617836 84
  196.0761 5807742.5 86
  197.0607 1129011.5 16
  210.0911 1290485.2 19
//