ACCESSION: MSBNK-Eawag-EQ01125707
RECORD_TITLE: Fluacrypyrim; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0udi-2900000000-0910f967f9ccfe180b01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.34
  53.0386 C4H5+ 1 53.0386 -0.03
  63.0229 C5H3+ 1 63.0229 -0.12
  65.0384 C5H5+ 1 65.0386 -2.03
  76.0308 C6H4+ 1 76.0308 0.52
  77.0386 C6H5+ 1 77.0386 0.45
  89.0385 C7H5+ 1 89.0386 -0.68
  91.0542 C7H7+ 1 91.0542 0.01
  95.0491 C6H7O+ 1 95.0491 -0.19
  102.0464 C8H6+ 1 102.0464 -0.25
  103.0542 C8H7+ 1 103.0542 -0.08
  105.0449 C6H5N2+ 1 105.0447 1.33
  115.0542 C9H7+ 1 115.0542 -0.27
  116.0622 C9H8+ 1 116.0621 1.26
  117.0698 C9H9+ 1 117.0699 -1.01
  128.0619 C10H8+ 1 128.0621 -0.88
  130.0412 C9H6O+ 1 130.0413 -1.13
  131.0493 C9H7O+ 1 131.0491 1.57
  145.0648 C10H9O+ 1 145.0648 -0.14
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 772820.6 16
  53.0386 617918.4 13
  63.0229 329436.9 7
  65.0384 1649236.1 35
  76.0308 1970778.1 42
  77.0386 2683818.8 57
  89.0385 1706969.8 36
  91.0542 9914103 212
  95.0491 911089.2 19
  102.0464 46556716 999
  103.0542 13636288 292
  105.0449 1018370.9 21
  115.0542 19281326 413
  116.0622 686509.4 14
  117.0698 2026565.9 43
  128.0619 1632787.8 35
  130.0412 3740588.5 80
  131.0493 1195211.2 25
  145.0648 549807.5 11
//