ACCESSION: MSBNK-LCSB-LU124402
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1244
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8997
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8995
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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: OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.248 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0695
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3610895.625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-1079000000-62d9c7c128232d88282b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.25
81.0447 C4H5N2+ 2 81.0447 0.3
123.024 C7H4FO+ 3 123.0241 -0.3
138.9945 C7H4ClO+ 1 138.9945 -0.16
149.0157 C9H6Cl+ 3 149.0153 2.85
155.0606 C10H7N2+ 3 155.0604 1.67
156.0683 C10H8N2+ 3 156.0682 0.41
157.0758 C10H9N2+ 2 157.076 -1.71
175.0667 C10H8FN2+ 2 175.0666 0.35
176.0509 C10H7FNO+ 3 176.0506 1.35
176.0745 C10H9FN2+ 1 176.0744 0.53
183.0552 C11H7N2O+ 2 183.0553 -0.62
184.0632 C11H8N2O+ 2 184.0631 0.23
191.0371 C10H8ClN2+ 3 191.0371 0.1
192.0449 C10H9ClN2+ 3 192.0449 0.2
194.0612 C7H12ClFN2O+ 3 194.0617 -2.66
203.0615 C11H8FN2O+ 4 203.0615 -0.12
207.0611 C15H8F+ 1 207.0605 3.3
222.0712 C15H9FN+ 2 222.0714 -0.5
224.0869 C15H11FN+ 1 224.087 -0.31
234.0711 C16H9FN+ 2 234.0714 -1.15
235.032 C13H9ClFO+ 4 235.032 -0.16
235.0792 C16H10FN+ 1 235.0792 0.11
236.0633 C16H9FO+ 2 236.0632 0.29
240.0816 C15H11FNO+ 1 240.0819 -1.32
243.0372 C15H9ClF+ 2 243.0371 0.31
251.0746 C13H13ClFN2+ 2 251.0746 -0.11
251.098 C16H12FN2+ 1 251.0979 0.23
252.082 C16H11FNO+ 1 252.0819 0.15
259.0326 C15H9ClFO+ 2 259.032 2.12
260.0638 C15H12ClFN+ 1 260.0637 0.53
261.0473 C15H11ClFO+ 2 261.0477 -1.59
261.081 C17H10FN2+ 1 261.0823 -4.9
262.0902 C17H11FN2+ 1 262.0901 0.43
270.048 C16H10ClFN+ 1 270.048 0.01
271.0321 C16H9ClFO+ 2 271.032 0.33
279.0926 C17H12FN2O+ 1 279.0928 -0.64
286.0429 C16H10ClFNO+ 1 286.0429 -0.03
286.067 C16H12ClFN2+ 1 286.0668 0.69
287.0744 C16H13ClFN2+ 1 287.0746 -0.52
288.0587 C16H12ClFNO+ 1 288.0586 0.21
295.0624 C17H12ClN2O+ 1 295.0633 -2.78
297.059 C17H11ClFN2+ 1 297.0589 0.14
314.0625 C17H12ClFN2O+ 1 314.0617 2.63
315.0695 C17H13ClFN2O+ 1 315.0695 -0.03
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
54.0339 7006.6 2
81.0447 437193.6 174
123.024 39033.8 15
138.9945 39013.4 15
149.0157 2517.4 1
155.0606 8550.9 3
156.0683 21265 8
157.0758 2564.7 1
175.0667 12005.1 4
176.0509 5839 2
176.0745 9537 3
183.0552 31213.1 12
184.0632 9619 3
191.0371 17919.3 7
192.0449 11380.8 4
194.0612 6480.2 2
203.0615 20210.3 8
207.0611 2588.6 1
222.0712 8514.8 3
224.0869 20772.9 8
234.0711 7118.7 2
235.032 61640.9 24
235.0792 21369.3 8
236.0633 103700.6 41
240.0816 3364.3 1
243.0372 262984.4 105
251.0746 5798.2 2
251.098 23730.9 9
252.082 894512.2 357
259.0326 3879.1 1
260.0638 26517.9 10
261.0473 2946.1 1
261.081 2670.5 1
262.0902 19652.9 7
270.048 27279.9 10
271.0321 62274.8 24
279.0926 37862.9 15
286.0429 12808.7 5
286.067 25495 10
287.0744 18354.8 7
288.0587 334637 133
295.0624 4794.4 1
297.059 38378.5 15
314.0625 2960.1 1
315.0695 2499056.8 999
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