ACCESSION: MSBNK-Eawag-EQ01125708
RECORD_TITLE: Fluacrypyrim; LC-ESI-QFT; MS2; CE: 150%; 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 11257

CH$NAME: Fluacrypyrim
CH$NAME: Methyl 3-methoxy-2-[2-(2-isopropoxy-6-trifluoromethylpyrimidin-4-yloxymethyl) phenyl]acrylate
CH$NAME: methyl 3-methoxy-2-[2-[[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₁F₃N₂O₅
CH$EXACT_MASS: 426.1403
CH$SMILES: CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2C(=COC)C(=O)OC)C(F)(F)F
CH$IUPAC: InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3
CH$LINK: CAS 229977-93-9
CH$LINK: PUBCHEM CID:53395020
CH$LINK: INCHIKEY MXWAGQASUDSFBG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26459006

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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-457
AC$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 12.205 min

MS$FOCUSED_ION: BASE_PEAK 326.0822
MS$FOCUSED_ION: PRECURSOR_M/Z 427.1475
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$SPLASH: splash10-0udi-5900000000-81f4533e73aaebcaf6a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.34
  51.0229 C4H3+ 1 51.0229 -0.41
  52.0308 C4H4+ 1 52.0308 0.19
  53.0385 C4H5+ 1 53.0386 -0.53
  63.0229 C5H3+ 1 63.0229 -0.6
  65.0386 C5H5+ 1 65.0386 0.2
  74.0151 C6H2+ 1 74.0151 0.46
  75.023 C6H3+ 1 75.0229 0.39
  76.0307 C6H4+ 1 76.0308 -0.38
  77.0386 C6H5+ 1 77.0386 0.15
  78.0466 C6H6+ 1 78.0464 3.03
  89.0387 C7H5+ 1 89.0386 0.86
  91.0542 C7H7+ 1 91.0542 0.01
  95.0488 C6H7O+ 1 95.0491 -3.08
  102.0464 C8H6+ 1 102.0464 0.27
  103.0543 C8H7+ 1 103.0542 0.37
  105.0446 C6H5N2+ 1 105.0447 -0.85
  115.0542 C9H7+ 1 115.0542 0.19
  116.0619 C9H8+ 1 116.0621 -0.91
  128.0622 C10H8+ 1 128.0621 1.15
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 2013517.9 44
  51.0229 3393212 74
  52.0308 471557.8 10
  53.0385 1488246.5 32
  63.0229 2042326 45
  65.0386 3912225.2 86
  74.0151 1905598.8 42
  75.023 394229.8 8
  76.0307 8807985 194
  77.0386 6816425.5 150
  78.0466 809105.9 17
  89.0387 3274125 72
  91.0542 7017926.5 154
  95.0488 1528216.6 33
  102.0464 45256948 999
  103.0543 10189167 224
  105.0446 2052258.8 45
  115.0542 9886048 218
  116.0619 367291.5 8
  128.0622 845773.4 18
//