ACCESSION: MSBNK-Eawag-EQ01128603
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0ue9-3091000000-21faa527343c0f1ada9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -1.71
  81.0447 C4H5N2+ 1 81.0447 -0.49
  123.0241 C7H4FO+ 2 123.0241 0.4
  138.9946 C7H4ClO+ 1 138.9945 0.25
  156.0678 C10H8N2+ 1 156.0682 -2.54
  175.0669 C10H8FN2+ 1 175.0666 1.58
  192.0445 C13H6NO+ 2 192.0444 0.52
  207.061 C15H8F+ 1 207.0605 2.72
  208.0686 C15H9F+ 1 208.0683 1.33
  222.0715 C15H9FN+ 1 222.0714 0.67
  224.0876 C15H11FN+ 1 224.087 2.73
  234.0707 C16H9FN+ 1 234.0714 -2.67
  235.032 C13H9ClFO+ 2 235.032 -0.38
  236.0628 C16H9FO+ 2 236.0632 -1.75
  243.0371 C15H9ClF+ 1 243.0371 -0.3
  250.0654 C16H9FNO+ 1 250.0663 -3.59
  252.0819 C16H11FNO+ 1 252.0819 -0.09
  260.0642 C15H12ClFN+ 1 260.0637 2
  262.09 C17H11FN2+ 1 262.0901 -0.45
  270.0486 C16H10ClFN+ 1 270.048 2.17
  271.032 C16H9ClFO+ 1 271.032 -0.34
  279.092 C17H12FN2O+ 1 279.0928 -3.07
  288.0589 C16H12ClFNO+ 1 288.0586 1.12
  297.0589 C17H11ClFN2+ 1 297.0589 -0.01
  315.0698 C17H13ClFN2O+ 1 315.0695 0.92
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  54.0337 1429267.8 18
  81.0447 55371952 727
  123.0241 5394671.5 70
  138.9946 8439622 110
  156.0678 2120343.2 27
  175.0669 583198.2 7
  192.0445 1263602.5 16
  207.061 1003565.2 13
  208.0686 1056083 13
  222.0715 1828649.1 24
  224.0876 2726618.5 35
  234.0707 1413265.8 18
  235.032 11233002 147
  236.0628 7527641.5 98
  243.0371 31319756 411
  250.0654 1098557 14
  252.0819 76000000 999
  260.0642 4272421 56
  262.09 2528162 33
  270.0486 1508450.8 19
  271.032 2724653.5 35
  279.092 1730531.9 22
  288.0589 9535796 125
  297.0589 3071268.8 40
  315.0698 32568962 428
//