ACCESSION: MSBNK-Eawag-EQ00432304
RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00xr-1190000000-04ec4d141df3d6423610
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.94
  80.0368 C4H4N2+ 1 80.0369 -0.66
  81.0447 C4H5N2+ 1 81.0447 -0.43
  130.065 C9H8N+ 1 130.0651 -0.75
  157.0757 C10H9N2+ 1 157.076 -1.76
  175.0364 C8H6F3O+ 1 175.0365 -0.62
  185.0707 C11H9N2O+ 1 185.0709 -1.04
  189.0156 C8H4F3O2+ 1 189.0158 -0.85
  214.0473 C10H7F3NO+ 2 214.0474 -0.4
  241.058 C11H8F3N2O+ 2 241.0583 -1.44
  242.0411 C14H6F2NO+ 1 242.0412 -0.44
  244.0577 C11H9F3NO2+ 2 244.058 -1.35
  268.0943 C14H13F3NO+ 1 268.0944 -0.43
  269.0532 C12H8F3N2O2+ 2 269.0532 -0.07
  270.061 C12H9F3N2O2+ 2 270.0611 -0.32
  313.1157 C15H16F3N2O2+ 1 313.1158 -0.59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  54.0338 2246485.5 23
  80.0368 3027765.2 31
  81.0447 28149842 290
  130.065 980362.5 10
  157.0757 1741468.4 17
  175.0364 1695959.6 17
  185.0707 18450112 190
  189.0156 12320360 127
  214.0473 1980413.2 20
  241.058 6027074.5 62
  242.0411 1312459.1 13
  244.0577 2027379.9 20
  268.0943 1827109 18
  269.0532 52596836 542
  270.061 96825776 999
  313.1157 2131529.5 21
//
