ACCESSION: MSBNK-Eawag-EQ01128602
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-0029000000-6f919131d0654007dcdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0447 C4H5N2+ 1 81.0447 -0.68
  138.9948 C7H4ClO+ 1 138.9945 2.22
  183.0551 C11H7N2O+ 1 183.0553 -1
  235.0324 C13H9ClFO+ 1 235.032 1.31
  236.0633 C16H9FO+ 2 236.0632 0.38
  243.037 C15H9ClF+ 1 243.0371 -0.36
  252.0818 C16H11FNO+ 1 252.0819 -0.57
  270.0485 C16H10ClFN+ 1 270.048 1.83
  271.0327 C16H9ClFO+ 1 271.032 2.47
  279.0932 C17H12FN2O+ 1 279.0928 1.41
  288.0585 C16H12ClFNO+ 1 288.0586 -0.26
  297.0598 C17H11ClFN2+ 1 297.0589 2.97
  315.0694 C17H13ClFN2O+ 1 315.0695 -0.25
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  81.0447 11117191 40
  138.9948 897277.2 3
  183.0551 1029131.8 3
  235.0324 1845814.6 6
  236.0633 4446139.5 16
  243.037 9005752 32
  252.0818 30623320 110
  270.0485 1070346.8 3
  271.0327 2801728.5 10
  279.0932 1774406.9 6
  288.0585 20764866 74
  297.0598 1522661.9 5
  315.0694 277391648 999
//