ACCESSION: MSBNK-Eawag-EQ01128609
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-004i-9200000000-4191102b2626d506d0ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.0229 C4H3+ 1 51.0229 -1.24
  52.0182 C3H2N+ 1 52.0182 0.81
  53.0022 C3HO+ 1 53.0022 -0.41
  54.0338 C3H4N+ 1 54.0338 0.13
  74.0151 C6H2+ 1 74.0151 -0.52
  75.0229 C6H3+ 1 75.0229 -0.47
  81.0448 C4H5N2+ 1 81.0447 0.83
  84.984 C4H2Cl+ 1 84.984 0.68
  95.029 C6H4F+ 1 95.0292 -1.59
  110.9997 C6H4Cl+ 1 110.9996 1.11
  113.0399 C6H6FO+ 2 113.0397 1.17
  123.0351 C6H4FN2+ 1 123.0353 -1.79
  133.045 C9H6F+ 1 133.0448 1.35
  139.006 C6H4ClN2+ 2 139.0058 1.43
  170.0528 C12H7F+ 1 170.0526 0.92
  181.0449 C13H6F+ 1 181.0448 0.53
  187.0542 C15H7+ 1 187.0542 -0.3
  205.0448 C15H6F+ 1 205.0448 0.05
  206.0523 C15H7F+ 1 206.0526 -1.57
  207.0602 C15H8F+ 1 207.0605 -1.03
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0151 1748713 35
  51.0229 3262875.5 65
  52.0182 1424613.8 28
  53.0022 1444295.4 29
  54.0338 13603313 273
  74.0151 9374170 188
  75.0229 49697864 999
  81.0448 3265273 65
  84.984 3257274 65
  95.029 2485129 49
  110.9997 1667788.4 33
  113.0399 1489707.2 29
  123.0351 5238026 105
  133.045 884571.3 17
  139.006 3949022.5 79
  170.0528 777360.7 15
  181.0449 4515938 90
  187.0542 3400226.5 68
  205.0448 6012628 120
  206.0523 1161061.5 23
  207.0602 1500651 30
//