ACCESSION: MSBNK-Eawag-EQ01128606
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0540-9860000000-3af976a8b602194971ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.88
  54.0338 C3H4N+ 1 54.0338 -0.51
  81.0447 C4H5N2+ 1 81.0447 -0.39
  86.9995 C4H4Cl+ 1 86.9996 -0.66
  110.9995 C6H4Cl+ 1 110.9996 -0.61
  123.0242 C7H4FO+ 2 123.0241 0.72
  123.0355 C6H4FN2+ 1 123.0353 1.75
  128.0496 C9H6N+ 1 128.0495 0.7
  138.9946 C7H4ClO+ 1 138.9945 0.25
  139.0063 C6H4ClN2+ 2 139.0058 3.63
  183.0604 C13H8F+ 1 183.0605 -0.38
  184.0675 C13H9F+ 1 184.0683 -4.1
  196.0689 C14H9F+ 1 196.0683 2.93
  204.0808 C15H10N+ 1 204.0808 0.32
  207.0605 C15H8F+ 1 207.0605 0
  208.0689 C15H9F+ 1 208.0683 3.02
  217.0212 C13H7ClF+ 1 217.0215 -1.26
  222.0716 C15H9FN+ 1 222.0714 1.29
  224.0872 C15H11FN+ 1 224.087 0.69
  234.072 C16H9FN+ 1 234.0714 2.61
  235.0792 C16H10FN+ 1 235.0792 0.15
  236.0634 C16H9FO+ 2 236.0632 1.03
  243.0366 C15H9ClF+ 1 243.0371 -1.99
  250.0665 C16H9FNO+ 2 250.0663 0.92
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  52.0182 559372.8 11
  54.0338 21012140 429
  81.0447 48821400 999
  86.9995 818272.8 16
  110.9995 1222516.8 25
  123.0242 15847945 324
  123.0355 6733027 137
  128.0496 1515792.4 31
  138.9946 25932148 530
  139.0063 8321711.5 170
  183.0604 1921230.6 39
  184.0675 719984.6 14
  196.0689 3872992.8 79
  204.0808 955692 19
  207.0605 25855126 529
  208.0689 2922793 59
  217.0212 3376783.8 69
  222.0716 4407891 90
  224.0872 1903085.9 38
  234.072 3115138 63
  235.0792 2169715.5 44
  236.0634 2202228 45
  243.0366 2245633.8 45
  250.0665 947597.4 19
//