ACCESSION: MSBNK-Eawag-EQ01125705
RECORD_TITLE: Fluacrypyrim; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-014j-0900000000-3f861b5644d24ba7a876
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.24
  102.0464 C8H6+ 1 102.0464 -0.4
  103.0541 C8H7+ 1 103.0542 -0.74
  115.0541 C9H7+ 1 115.0542 -0.8
  116.0624 C9H8+ 1 116.0621 2.64
  117.0698 C9H9+ 1 117.0699 -0.75
  128.0625 C10H8+ 1 128.0621 3.17
  129.0702 C10H9+ 1 129.0699 2.8
  130.0413 C9H6O+ 1 130.0413 -0.42
  131.0491 C9H7O+ 1 131.0491 0.06
  131.0854 C10H11+ 1 131.0855 -0.71
  145.0647 C10H9O+ 1 145.0648 -0.67
  146.0724 C10H10O+ 1 146.0726 -1.17
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0542 5721765.5 148
  102.0464 8260600 213
  103.0541 4181295.5 108
  115.0541 30346968 785
  116.0624 1201347.4 31
  117.0698 26599558 688
  128.0625 854751.9 22
  129.0702 745198.1 19
  130.0413 9712516 251
  131.0491 3326602.8 86
  131.0854 439292.1 11
  145.0647 38581024 999
  146.0724 3222491 83
//