ACCESSION: MSBNK-LCSB-LU124404
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 60; 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 8980
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8977
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4694852.3125
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: splash10-001r-6590000000-77cef688a34ec27916ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.62
74.096 C4H12N+ 1 74.0964 -5.7
75.0228 C6H3+ 1 75.0229 -1.23
81.0448 C4H5N2+ 2 81.0447 0.39
86.9996 C4H4Cl+ 3 86.9996 -0.08
103.0542 C8H7+ 2 103.0542 0.19
109.0448 C7H6F+ 1 109.0448 -0.16
111.0442 C3H10ClNO+ 1 111.0445 -3.54
113.015 C6H6Cl+ 4 113.0153 -2.43
113.0396 C6H6FO+ 3 113.0397 -0.66
121.0447 C8H6F+ 1 121.0448 -0.81
122.0402 C7H5FN+ 1 122.0401 1.37
123.0241 C7H4FO+ 3 123.0241 0.26
124.0558 C7H7FN+ 1 124.0557 0.42
125.0154 C7H6Cl+ 3 125.0153 1.27
128.0494 C9H6N+ 3 128.0495 -0.39
129.0101 C6H6ClO+ 2 129.0102 -0.62
129.0573 C9H7N+ 3 129.0573 -0.12
133.0448 C9H6F+ 1 133.0448 0.23
138.9946 C7H4ClO+ 1 138.9945 0.39
140.026 C7H7ClN+ 3 140.0262 -1.16
146.0398 C9H5FN+ 1 146.0401 -1.62
146.0603 C9H8NO+ 3 146.06 1.53
148.0557 C9H7FN+ 1 148.0557 0.19
149.0153 C9H6Cl+ 4 149.0153 -0.02
155.0605 C10H7N2+ 3 155.0604 0.49
156.0442 C10H6NO+ 3 156.0444 -1.12
156.0682 C10H8N2+ 3 156.0682 0.31
157.0761 C10H9N2+ 2 157.076 0.33
158.0399 C10H5FN+ 1 158.0401 -0.79
158.0599 C10H8NO+ 3 158.06 -0.78
164.0262 C9H7ClN+ 3 164.0262 0.46
164.0506 C9H7FNO+ 3 164.0506 0.05
175.0667 C10H8FN2+ 2 175.0666 0.52
176.0507 C10H7FNO+ 3 176.0506 0.31
176.062 C14H8+ 3 176.0621 -0.32
176.0747 C10H9FN2+ 1 176.0744 1.31
177.0699 C14H9+ 3 177.0699 -0.05
183.0618 C13H8F+ 1 183.0605 7.5
184.0697 C13H9F+ 1 184.0683 7.98
189.07 C15H9+ 3 189.0699 0.64
192.0205 C10H7ClNO+ 1 192.0211 -2.79
195.0599 C14H8F+ 2 195.0605 -2.9
196.0684 C14H9F+ 1 196.0683 0.56
197.0761 C14H10F+ 1 197.0761 0.04
203.0617 C11H8FN2O+ 4 203.0615 1.01
203.0723 C15H9N+ 3 203.073 -2.99
204.0696 C11H9FN2O+ 3 204.0693 1.33
204.0808 C15H10N+ 2 204.0808 0.26
207.0605 C15H8F+ 1 207.0605 0.43
208.0683 C15H9F+ 1 208.0683 0.23
209.0636 C14H8FN+ 1 209.0635 0.34
209.0762 C15H10F+ 1 209.0761 0.48
210.0837 C15H11F+ 1 210.0839 -1.17
217.0216 C13H7ClF+ 2 217.0215 0.42
219.0377 C13H9ClF+ 2 219.0371 2.56
220.0761 C12H13ClN2+ 2 220.0762 -0.55
222.0714 C15H9FN+ 1 222.0714 0.32
223.0309 C15H8Cl+ 4 223.0309 -0.01
223.0559 C12H11ClFN+ 2 223.0559 0.04
223.0792 C15H10FN+ 1 223.0792 0.07
224.0871 C15H11FN+ 1 224.087 0.44
225.0711 C15H10FO+ 2 225.071 0.15
225.0946 C15H12FN+ 1 225.0948 -0.89
231.0376 C14H9ClF+ 2 231.0371 2.01
234.0714 C16H9FN+ 2 234.0714 0.09
235.0322 C13H9ClFO+ 4 235.032 0.55
235.0792 C16H10FN+ 1 235.0792 0.11
236.0633 C16H9FO+ 2 236.0632 0.61
240.0577 C15H11ClN+ 2 240.0575 0.92
242.0837 C17H10N2+ 2 242.0838 -0.69
243.0373 C15H9ClF+ 2 243.0371 0.5
249.0816 C16H10FN2+ 1 249.0823 -2.51
250.0662 C16H9FNO+ 2 250.0663 -0.26
251.0745 C13H13ClFN2+ 2 251.0746 -0.41
251.0978 C16H12FN2+ 1 251.0979 -0.5
252.082 C16H11FNO+ 1 252.0819 0.39
260.0637 C15H12ClFN+ 1 260.0637 0.06
261.0822 C17H10FN2+ 1 261.0823 -0.23
262.0903 C17H11FN2+ 1 262.0901 0.67
263.0978 C17H12FN2+ 1 263.0979 -0.42
269.0393 C16H9ClFN+ 1 269.0402 -3.35
270.0478 C16H10ClFN+ 1 270.048 -0.89
271.0312 C16H9ClFO+ 2 271.032 -3.16
297.0587 C17H11ClFN2+ 1 297.0589 -0.69
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
54.0339 206509.2 142
74.096 2134 1
75.0228 2685.8 1
81.0448 1447449 999
86.9996 2250.9 1
103.0542 2407.6 1
109.0448 3550.1 2
111.0442 3252.6 2
113.015 2246.7 1
113.0396 8227.3 5
121.0447 4694.4 3
122.0402 5226.1 3
123.0241 406117.5 280
124.0558 6097.4 4
125.0154 4787.3 3
128.0494 8008.4 5
129.0101 5696.8 3
129.0573 4642.5 3
133.0448 11531.5 7
138.9946 657111.2 453
140.026 8338.2 5
146.0398 3483.5 2
146.0603 6785.1 4
148.0557 14610.8 10
149.0153 8122 5
155.0605 7989.3 5
156.0442 2939.3 2
156.0682 30536 21
157.0761 22006 15
158.0399 3321.8 2
158.0599 4866 3
164.0262 5317.9 3
164.0506 4064.6 2
175.0667 9432.6 6
176.0507 10684.2 7
176.062 3276.6 2
176.0747 4663.3 3
177.0699 21269.3 14
183.0618 25139.9 17
184.0697 20198.1 13
189.07 5283.6 3
192.0205 2564.2 1
195.0599 2392.1 1
196.0684 29265.7 20
197.0761 22179.5 15
203.0617 9408.6 6
203.0723 4197.1 2
204.0696 6292.7 4
204.0808 20887 14
207.0605 294814 203
208.0683 221139.8 152
209.0636 4697.5 3
209.0762 9405.9 6
210.0837 3130.1 2
217.0216 58359.6 40
219.0377 15231 10
220.0761 2314.4 1
222.0714 145661 100
223.0309 12757.9 8
223.0559 3491.4 2
223.0792 18838.5 13
224.0871 136997 94
225.0711 87632.8 60
225.0946 5365.8 3
231.0376 3492.2 2
234.0714 63904 44
235.0322 67971.3 46
235.0792 78359.2 54
236.0633 176058.3 121
240.0577 3466.2 2
242.0837 4235.7 2
243.0373 328340.2 226
249.0816 2333.8 1
250.0662 37817.6 26
251.0745 42527 29
251.0978 26168.7 18
252.082 451615.2 311
260.0637 7498.3 5
261.0822 39375.4 27
262.0903 33625.4 23
263.0978 8346.4 5
269.0393 3009.4 2
270.0478 5697.9 3
271.0312 2605.9 1
297.0587 3167.6 2
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