ACCESSION: MSBNK-Eawag-EQ00432308
RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0g6r-9600000000-f97890e2b5aed348e5c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.98
  53.0023 C3HO+ 1 53.0022 2.2
  53.026 C3H3N+ 1 53.026 -0.07
  54.0338 C3H4N+ 1 54.0338 -0.02
  65.0386 C5H5+ 1 65.0386 -0.07
  68.9947 CF3+ 1 68.9947 0.44
  75.0229 C6H3+ 1 75.0229 0.18
  77.0386 C6H5+ 1 77.0386 0.53
  80.0371 C4H4N2+ 1 80.0369 2.1
  81.0447 C4H5N2+ 1 81.0447 -0.15
  83.0292 C5H4F+ 1 83.0292 0.11
  90.0465 C7H6+ 1 90.0464 0.68
  91.0543 C7H7+ 1 91.0542 0.59
  95.0292 C6H4F+ 1 95.0292 0.06
  95.0493 C6H7O+ 1 95.0491 1.45
  101.0388 C8H5+ 1 101.0386 2.4
  103.0542 C8H7+ 1 103.0542 -0.5
  113.0397 C6H6FO+ 1 113.0397 0.1
  115.0543 C9H7+ 1 115.0542 0.25
  117.0573 C8H7N+ 1 117.0573 -0.41
  123.0353 C6H4FN2+ 1 123.0353 0.03
  128.0496 C9H6N+ 1 128.0495 1.07
  130.0648 C9H8N+ 1 130.0651 -2.62
  155.0604 C10H7N2+ 1 155.0604 -0.08
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  52.0182 2654098.2 119
  53.0023 1559334.2 70
  53.026 1190012.5 53
  54.0338 13680849 615
  65.0386 2050888.6 92
  68.9947 5733589 257
  75.0229 21860666 983
  77.0386 3538751.5 159
  80.0371 2683529.2 120
  81.0447 10506867 472
  83.0292 802957 36
  90.0465 1637189.1 73
  91.0543 4205600.5 189
  95.0292 9733763 437
  95.0493 2127008.8 95
  101.0388 1756315.4 79
  103.0542 4150124.8 186
  113.0397 10270998 462
  115.0543 1544445.9 69
  117.0573 13432425 604
  123.0353 22209142 999
  128.0496 2170247.5 97
  130.0648 2688530.8 120
  155.0604 903566.8 40
//
