ACCESSION: MSBNK-Eawag-EQ00432307
RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-001i-8910000000-1656c3e131156bfcb217
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 1.42
  54.0338 C3H4N+ 1 54.0338 -0.16
  68.9945 CF3+ 1 68.9947 -1.77
  75.0228 C6H3+ 1 75.0229 -1.65
  77.0388 C6H5+ 1 77.0386 2.61
  80.0369 C4H4N2+ 1 80.0369 -0.37
  81.0447 C4H5N2+ 1 81.0447 -0.24
  83.0293 C5H4F+ 1 83.0292 1.67
  91.054 C7H7+ 1 91.0542 -2.26
  95.0291 C6H4F+ 1 95.0292 -0.98
  102.0466 C8H6+ 1 102.0464 1.83
  103.0543 C8H7+ 1 103.0542 0.39
  113.0397 C6H6FO+ 1 113.0397 -0.44
  115.0542 C9H7+ 1 115.0542 -0.14
  117.0573 C8H7N+ 1 117.0573 -0.02
  118.0653 C8H8N+ 1 118.0651 1.45
  119.0494 C8H7O+ 1 119.0491 2.18
  123.0352 C6H4FN2+ 1 123.0353 -0.71
  128.0496 C9H6N+ 1 128.0495 0.71
  129.0451 C8H5N2+ 1 129.0447 2.66
  130.0651 C9H8N+ 1 130.0651 -0.04
  145.0522 C9H7NO+ 1 145.0522 -0.41
  146.0603 C9H8NO+ 1 146.06 1.62
  199.0363 C10H6F3O+ 2 199.0365 -0.99
  214.0472 C10H7F3NO+ 2 214.0474 -0.9
  242.0423 C14H6F2NO+ 2 242.0412 4.42
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  52.0182 1909890.2 64
  54.0338 19369558 651
  68.9945 2446912.5 82
  75.0228 4817388 161
  77.0388 1913044.4 64
  80.0369 7057585 237
  81.0447 29707452 999
  83.0293 1008427.4 33
  91.054 2661217 89
  95.0291 5247756.5 176
  102.0466 1362552.9 45
  103.0543 4745013 159
  113.0397 10394934 349
  115.0542 2645411.8 88
  117.0573 9609137 323
  118.0653 2324842.2 78
  119.0494 964858.6 32
  123.0352 22273956 749
  128.0496 4371232.5 146
  129.0451 1841665.2 61
  130.0651 9204073 309
  145.0522 3101408.8 104
  146.0603 1567756.2 52
  199.0363 3939709.5 132
  214.0472 10189171 342
  242.0423 4393142.5 147
//
