ACCESSION: MSBNK-Eawag-EQ01128607
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0zni-9840000000-01928cfadd767ac99c8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.54
  52.0182 C3H2N+ 1 52.0182 0.73
  54.0338 C3H4N+ 1 54.0338 -0.09
  71.0292 C4H4F+ 1 71.0292 1.05
  75.0229 C6H3+ 1 75.0229 -0.87
  81.0447 C4H5N2+ 1 81.0447 -0.3
  86.9998 C4H4Cl+ 1 86.9996 1.97
  95.0291 C6H4F+ 1 95.0292 -0.31
  110.9997 C6H4Cl+ 1 110.9996 0.42
  113.0396 C6H6FO+ 1 113.0397 -0.78
  123.0242 C7H4FO+ 2 123.0241 1.15
  123.0355 C6H4FN2+ 1 123.0353 1.56
  129.0106 C6H6ClO+ 1 129.0102 3.3
  138.9942 C7H4ClO+ 1 138.9945 -2.17
  139.006 C6H4ClN2+ 1 139.0058 1.76
  170.0527 C12H7F+ 1 170.0526 0.47
  176.0623 C14H8+ 1 176.0621 1.33
  181.0449 C13H6F+ 1 181.0448 0.28
  182.0523 C13H7F+ 1 182.0526 -1.9
  183.061 C13H8F+ 1 183.0605 3.04
  194.0536 C14H7F+ 1 194.0526 4.91
  206.0531 C15H7F+ 1 206.0526 2.36
  207.0605 C15H8F+ 1 207.0605 0.07
  217.0215 C13H7ClF+ 1 217.0215 -0.14
  222.0707 C15H9FN+ 1 222.0714 -3.04
  234.0709 C16H9FN+ 1 234.0714 -2.15
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0228 3176478.5 89
  52.0182 1694138.8 47
  54.0338 35355972 999
  71.0292 1092513.1 30
  75.0229 11969067 338
  81.0447 30818172 870
  86.9998 2128755 60
  95.0291 4413689.5 124
  110.9997 7310981 206
  113.0396 2874901.5 81
  123.0242 6388743.5 180
  123.0355 17394434 491
  129.0106 3353747.2 94
  138.9942 8031006.5 226
  139.006 23910786 675
  170.0527 1874950 52
  176.0623 2477962.2 70
  181.0449 2445488.2 69
  182.0523 1243501.6 35
  183.061 2775014.8 78
  194.0536 917759.7 25
  206.0531 1860342.6 52
  207.0605 32651046 922
  217.0215 2347476 66
  222.0707 3117107 88
  234.0709 3531655 99
//