ACCESSION: MSBNK-Eawag-EQ00432303
RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4323
CH$NAME: Flurprimidol
CH$NAME: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H15F3N2O2
CH$EXACT_MASS: 312.1085624
CH$SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O
CH$IUPAC: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3
CH$LINK: CAS 56425-91-3
CH$LINK: CHEBI 81765
CH$LINK: KEGG C18465
CH$LINK: PUBCHEM CID:73668
CH$LINK: INCHIKEY VEVZCONIUDBCDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66319
AC$INSTRUMENT: Exploris 240 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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
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 9.380 min
MS$FOCUSED_ION: BASE_PEAK 313.1155
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1158
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 3.15.1.1
PK$SPLASH: splash10-00di-1093000000-689f02822a069d74725d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0447 C4H5N2+ 1 81.0447 -0.33
  122.0836 C7H10N2+ 1 122.0838 -2.38
  185.0708 C11H9N2O+ 1 185.0709 -0.88
  189.0156 C8H4F3O2+ 1 189.0158 -0.93
  241.0833 C13H12F3O+ 1 241.0835 -0.83
  244.0582 C11H9F3NO2+ 1 244.058 0.71
  255.0742 C12H10F3N2O+ 1 255.074 0.69
  268.094 C14H13F3NO+ 1 268.0944 -1.23
  269.0529 C12H8F3N2O2+ 2 269.0532 -1.2
  270.0609 C12H9F3N2O2+ 2 270.0611 -0.54
  295.1051 C15H14F3N2O+ 1 295.1053 -0.61
  313.1159 C15H16F3N2O2+ 1 313.1158 0.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0447 20333740 140
  122.0836 2151403.2 14
  185.0708 4291842 29
  189.0156 7745411 53
  241.0833 2056193 14
  244.0582 3041553.2 21
  255.0742 9706937 67
  268.094 4384646.5 30
  269.0529 8860033 61
  270.0609 144155296 999
  295.1051 10389829 72
  313.1159 64194900 444
//
