ACCESSION: MSBNK-Eawag-EQ01128608
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0fb9-9510000000-f372fc2567de5bb0db83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.47
52.0182 C3H2N+ 1 52.0182 0.51
53.0022 C3HO+ 1 53.0022 0.39
54.0338 C3H4N+ 1 54.0338 -0.16
74.0153 C6H2+ 1 74.0151 2.37
75.0229 C6H3+ 1 75.0229 -0.47
77.0388 C6H5+ 1 77.0386 2.38
81.0447 C4H5N2+ 1 81.0447 -0.68
84.984 C4H2Cl+ 1 84.984 0.41
86.9996 C4H4Cl+ 1 86.9996 0.39
95.0289 C6H4F+ 1 95.0292 -2.55
110.9996 C6H4Cl+ 1 110.9996 -0.26
113.0395 C6H6FO+ 1 113.0397 -1.66
123.0352 C6H4FN2+ 1 123.0353 -1.17
129.0102 C6H6ClO+ 1 129.0102 0.1
138.9947 C7H4ClO+ 1 138.9945 1.35
139.0059 C6H4ClN2+ 2 139.0058 0.99
170.0525 C12H7F+ 1 170.0526 -0.51
175.0543 C14H7+ 1 175.0542 0.37
176.0618 C14H8+ 1 176.0621 -1.36
181.0447 C13H6F+ 1 181.0448 -0.82
183.0607 C13H8F+ 1 183.0605 1.46
187.054 C15H7+ 1 187.0542 -0.95
196.0684 C14H9F+ 1 196.0683 0.75
205.0448 C15H6F+ 1 205.0448 0.2
206.053 C15H7F+ 1 206.0526 1.77
207.0604 C15H8F+ 1 207.0605 -0.15
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
51.0229 2845919.8 86
52.0182 2553001 77
53.0022 1599330.2 48
54.0338 23984630 726
74.0153 1920708.6 58
75.0229 32961094 999
77.0388 1033536.8 31
81.0447 9607424 291
84.984 1233663.2 37
86.9996 1054706.5 31
95.0289 4463615.5 135
110.9996 5043111 152
113.0395 2272321.5 68
123.0352 11405080 345
129.0102 1835434.9 55
138.9947 639891.4 19
139.0059 11544531 349
170.0525 2108868 63
175.0543 761952.2 23
176.0618 1536538.8 46
181.0447 4342818.5 131
183.0607 1744707.1 52
187.054 4202317.5 127
196.0684 1081895.5 32
205.0448 3015861.2 91
206.053 2358031.8 71
207.0604 11855103 359
//
