ACCESSION: MSBNK-Eawag-EQ01125709
RECORD_TITLE: Fluacrypyrim; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0udi-9500000000-b8bce81777f7ce1754e9
PK$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 0.77
  53.0386 C4H5+ 1 53.0386 0.4
  62.0152 C5H2+ 1 62.0151 1.16
  63.0229 C5H3+ 1 63.0229 0.37
  65.0385 C5H5+ 1 65.0386 -0.5
  74.0151 C6H2+ 1 74.0151 -0.47
  75.0227 C6H3+ 1 75.0229 -2.87
  76.0308 C6H4+ 1 76.0308 0.12
  77.0385 C6H5+ 1 77.0386 -0.64
  78.0466 C6H6+ 1 78.0464 2.24
  89.0385 C7H5+ 1 89.0386 -1.11
  91.0543 C7H7+ 1 91.0542 0.76
  95.0492 C6H7O+ 1 95.0491 0.29
  102.0464 C8H6+ 1 102.0464 -0.33
  103.0544 C8H7+ 1 103.0542 1.77
  105.0447 C6H5N2+ 1 105.0447 0.02
  115.0541 C9H7+ 1 115.0542 -1.2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0151 3833372.5 214
  51.0229 3664160 205
  52.0308 789993.4 44
  53.0386 1022498.9 57
  62.0152 709399.9 39
  63.0229 3224280.5 180
  65.0385 3245661.8 181
  74.0151 2774278 155
  75.0227 702864.8 39
  76.0308 8234370.5 461
  77.0385 5467312 306
  78.0466 671926.6 37
  89.0385 2007829.2 112
  91.0543 2223792.8 124
  95.0492 1574992.5 88
  102.0464 17818074 999
  103.0544 2852457.2 159
  105.0447 2154836.8 120
  115.0541 2118005.2 118
//