ACCESSION: MSBNK-Eawag-EQ00432306
RECORD_TITLE: Flurprimidol; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-015i-4690000000-a1c6a992a77a67de7a64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.23
  80.0369 C4H4N2+ 1 80.0369 0.1
  81.0447 C4H5N2+ 1 81.0447 -0.15
  123.0352 C6H4FN2+ 1 123.0353 -0.71
  129.0697 C10H9+ 1 129.0699 -1.05
  130.0651 C9H8N+ 1 130.0651 -0.4
  146.0601 C9H8NO+ 1 146.06 0.36
  155.06 C10H7N2+ 1 155.0604 -2.64
  157.0764 C10H9N2+ 1 157.076 2.22
  158.0598 C10H8NO+ 1 158.06 -1.78
  175.0367 C8H6F3O+ 1 175.0365 1.21
  185.071 C11H9N2O+ 1 185.0709 0.36
  189.0145 C11H3F2O+ 1 189.0146 -0.53
  199.0365 C10H6F3O+ 1 199.0365 -0.3
  214.0472 C10H7F3NO+ 2 214.0474 -1.19
  215.0315 C10H6F3O2+ 1 215.0314 0.37
  241.0578 C11H8F3N2O+ 2 241.0583 -2.33
  242.0424 C14H6F2NO+ 2 242.0412 4.99
  269.0533 C12H8F3N2O2+ 2 269.0532 0.04
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  54.0338 11953118 201
  80.0369 7419225 125
  81.0447 39988128 674
  123.0352 3806541.2 64
  129.0697 804491.9 13
  130.0651 8335797 140
  146.0601 2176128.8 36
  155.06 4044885 68
  157.0764 2170300.5 36
  158.0598 3237841.8 54
  175.0367 3496699.5 59
  185.071 10136564 171
  189.0145 24410964 411
  199.0365 10592663 178
  214.0472 20011778 337
  215.0315 4180725 70
  241.0578 7775437.5 131
  242.0424 18173428 306
  269.0533 59205288 999
//