ACCESSION: MSBNK-Eawag-EQ01128604
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11286

CH$NAME: Nuarimol
CH$NAME: (2-chlorophenyl)-(4-fluorophenyl)-pyrimidin-5-ylmethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₂ClFN₂O
CH$EXACT_MASS: 314.0622
CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl
CH$IUPAC: InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H
CH$LINK: CAS 63284-71-9
CH$LINK: KEGG C11185
CH$LINK: PUBCHEM CID:91683
CH$LINK: INCHIKEY SAPGTCDSBGMXCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82786

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342
AC$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 8.405 min

MS$FOCUSED_ION: BASE_PEAK 315.0692
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0695
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 3.11.0.1

PK$SPLASH: splash10-0f89-5290000000-54437dcd31c9f3ad2705
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.29
  81.0447 C4H5N2+ 1 81.0447 -0.68
  123.0241 C7H4FO+ 2 123.0241 0.03
  123.0352 C6H4FN2+ 1 123.0353 -0.55
  138.9944 C7H4ClO+ 1 138.9945 -0.85
  207.0603 C15H8F+ 1 207.0605 -0.67
  208.0681 C15H9F+ 1 208.0683 -1.02
  217.0211 C13H7ClF+ 1 217.0215 -1.89
  219.036 C14H4FN2+ 1 219.0353 3.16
  222.0712 C15H9FN+ 1 222.0714 -0.5
  224.0868 C15H11FN+ 1 224.087 -0.88
  225.0712 C15H10FO+ 2 225.071 0.93
  234.0716 C16H9FN+ 1 234.0714 0.85
  235.0317 C13H9ClFO+ 2 235.032 -1.42
  235.079 C16H10FN+ 1 235.0792 -0.96
  236.0631 C16H9FO+ 2 236.0632 -0.27
  243.0371 C15H9ClF+ 1 243.0371 -0.24
  250.0654 C16H9FNO+ 1 250.0663 -3.29
  252.0819 C16H11FNO+ 1 252.0819 -0.21
  260.0647 C15H12ClFN+ 1 260.0637 4
  261.0826 C17H10FN2+ 1 261.0823 1.23
  262.0904 C17H11FN2+ 1 262.0901 1.18
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  54.0338 5707307.5 82
  81.0447 69185336 999
  123.0241 14066542 203
  123.0352 805043.9 11
  138.9944 23318944 336
  207.0603 8857104 127
  208.0681 7218508.5 104
  217.0211 2373566.8 34
  219.036 1859317.6 26
  222.0712 3705958 53
  224.0868 4991416.5 72
  225.0712 2060162.4 29
  234.0716 2448043.5 35
  235.0317 6284044 90
  235.079 3598964.2 51
  236.0631 8174754 118
  243.0371 23424426 338
  250.0654 1417646.8 20
  252.0819 36460056 526
  260.0647 1807290.5 26
  261.0826 1452107.4 20
  262.0904 2730658.5 39
//