ACCESSION: MSBNK-Eawag-EQ01125706
RECORD_TITLE: Fluacrypyrim; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0gb9-0900000000-67471c321f229600bc26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0386 C7H5+ 1 89.0386 0.09
  91.0542 C7H7+ 1 91.0542 -0.5
  102.0464 C8H6+ 1 102.0464 -0.18
  103.0542 C8H7+ 1 103.0542 0.07
  115.0542 C9H7+ 1 115.0542 -0.2
  116.062 C9H8+ 1 116.0621 -0.12
  117.0699 C9H9+ 1 117.0699 -0.04
  128.0621 C10H8+ 1 128.0621 0.67
  130.0413 C9H6O+ 1 130.0413 -0.31
  131.0492 C9H7O+ 1 131.0491 0.64
  145.0648 C10H9O+ 1 145.0648 0.07
  146.0726 C10H10O+ 1 146.0726 -0.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  89.0386 364465 12
  91.0542 9256685 327
  102.0464 18377336 649
  103.0542 7554218 267
  115.0542 28254544 999
  116.062 1460049.1 51
  117.0699 12362146 437
  128.0621 1001994.3 35
  130.0413 8514486 301
  131.0492 2592169.5 91
  145.0648 8649017 305
  146.0726 1320380.8 46
//