ACCESSION: MSBNK-Eawag-EQ00432305
RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-014i-3390000000-e49c3e28079396a41923
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.26
  80.0369 C4H4N2+ 1 80.0369 -0.47
  81.0447 C4H5N2+ 1 81.0447 0.04
  115.0544 C9H7+ 1 115.0542 1.38
  130.0651 C9H8N+ 1 130.0651 -0.16
  155.0605 C10H7N2+ 1 155.0604 0.61
  157.0762 C10H9N2+ 1 157.076 1.35
  158.0598 C10H8NO+ 1 158.06 -1.59
  175.0361 C8H6F3O+ 2 175.0365 -2.54
  183.0555 C11H7N2O+ 1 183.0553 1.05
  185.0709 C11H9N2O+ 1 185.0709 -0.22
  189.0147 C11H3F2O+ 1 189.0146 0.27
  214.0471 C10H7F3NO+ 2 214.0474 -1.54
  241.058 C11H8F3N2O+ 2 241.0583 -1.44
  242.0414 C14H6F2NO+ 2 242.0412 0.82
  269.0532 C12H8F3N2O2+ 2 269.0532 -0.07
  270.061 C12H9F3N2O2+ 2 270.0611 -0.32
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  54.0338 5033973 58
  80.0369 5987527 69
  81.0447 33844136 394
  115.0544 1485820.6 17
  130.0651 4574055 53
  155.0605 1876352.1 21
  157.0762 2744855.2 32
  158.0598 2150270 25
  175.0361 3054277.5 35
  183.0555 1265475.9 14
  185.0709 17347310 202
  189.0147 11692162 136
  214.0471 10671746 124
  241.058 9338476 108
  242.0414 6932490 80
  269.0532 85613496 999
  270.061 17135478 199
//
