ACCESSION: MSBNK-Eawag-EQ00432309
RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-004i-9100000000-215e14839c5fab1738f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.08
  52.0182 C3H2N+ 1 52.0182 -0.27
  53.0023 C3HO+ 1 53.0022 1.69
  53.0386 C4H5+ 1 53.0386 -0.27
  54.0338 C3H4N+ 1 54.0338 0.12
  63.023 C5H3+ 1 63.0229 0.49
  65.0386 C5H5+ 1 65.0386 0.98
  68.9947 CF3+ 1 68.9947 0.33
  74.0151 C6H2+ 1 74.0151 -0.36
  75.0229 C6H3+ 1 75.0229 0.08
  77.0386 C6H5+ 1 77.0386 -0.16
  81.0447 C4H5N2+ 1 81.0447 -0.33
  89.0385 C7H5+ 1 89.0386 -1.39
  90.0465 C7H6+ 1 90.0464 0.76
  91.0543 C7H7+ 1 91.0542 1.17
  92.0256 C6H4O+ 1 92.0257 -0.56
  95.0292 C6H4F+ 1 95.0292 0.38
  95.0492 C6H7O+ 1 95.0491 0.33
  102.0466 C8H6+ 1 102.0464 1.54
  105.0446 C6H5N2+ 1 105.0447 -0.91
  113.0397 C6H6FO+ 1 113.0397 -0.44
  117.0572 C8H7N+ 1 117.0573 -0.67
  123.0354 C6H4FN2+ 1 123.0353 0.47
  128.0622 C10H8+ 1 128.0621 0.81
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.0229 3486414.8 80
  52.0182 4166336.5 96
  53.0023 2180881.8 50
  53.0386 938121.8 21
  54.0338 10019972 232
  63.023 3603105.8 83
  65.0386 3067955.5 71
  68.9947 9375416 217
  74.0151 5817108.5 134
  75.0229 43104132 999
  77.0386 4426422 102
  81.0447 5534327.5 128
  89.0385 3545791.5 82
  90.0465 3567869.2 82
  91.0543 2462361 57
  92.0256 3680436 85
  95.0292 5026591.5 116
  95.0492 3736312.5 86
  102.0466 1889080 43
  105.0446 1191225.2 27
  113.0397 5160056 119
  117.0572 7199583 166
  123.0354 9555446 221
  128.0622 865039.7 20
//
