ACCESSION: MSBNK-LCSB-LU124405
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 75; 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 8962
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8959
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3624928.1875
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: splash10-0540-8890000000-0b8be4de3a16a6db641c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.15
51.023 C4H3+ 1 51.0229 1.95
52.0182 C3H2N+ 1 52.0182 0.44
54.0339 C3H4N+ 1 54.0338 0.76
71.0292 C4H4F+ 1 71.0292 0.5
75.0229 C6H3+ 1 75.0229 -0.21
79.0177 C5H3O+ 2 79.0178 -1.82
81.0448 C4H5N2+ 2 81.0447 0.49
86.9998 C4H4Cl+ 3 86.9996 2.11
93.0336 C6H5O+ 2 93.0335 1.37
94.0414 C6H6O+ 2 94.0413 0.97
95.0291 C6H4F+ 1 95.0292 -0.24
95.0491 C6H7O+ 2 95.0491 -0.05
97.0446 C6H6F+ 1 97.0448 -1.66
104.0496 C7H6N+ 3 104.0495 1.36
105.0446 C6H5N2+ 2 105.0447 -1.28
109.0451 C7H6F+ 1 109.0448 2.57
110.9994 C6H4Cl+ 3 110.9996 -1.39
111.044 C3H10ClNO+ 1 111.0445 -4.84
113.0153 C6H6Cl+ 3 113.0153 0
113.0398 C6H6FO+ 3 113.0397 0.29
121.0401 C6H5N2O+ 2 121.0396 3.6
121.0449 C8H6F+ 1 121.0448 1.08
122.0401 C7H5FN+ 1 122.0401 0.62
123.0241 C7H4FO+ 3 123.0241 0.51
123.0351 C6H4FN2+ 1 123.0353 -1.63
124.0557 C7H7FN+ 1 124.0557 -0.38
125.0152 C7H6Cl+ 4 125.0153 -0.08
128.0495 C9H6N+ 3 128.0495 0.45
129.0101 C6H6ClO+ 2 129.0102 -0.26
129.0447 C8H5N2+ 3 129.0447 -0.57
129.0572 C9H7N+ 3 129.0573 -0.95
130.0653 C9H8N+ 3 130.0651 1.19
133.0449 C9H6F+ 1 133.0448 0.91
137.0154 C8H6Cl+ 4 137.0153 0.85
138.9946 C7H4ClO+ 1 138.9945 0.72
140.0263 C7H7ClN+ 3 140.0262 0.69
146.0402 C9H5FN+ 1 146.0401 1.3
146.0602 C9H8NO+ 3 146.06 1.22
148.0558 C9H7FN+ 1 148.0557 0.4
149.0155 C9H6Cl+ 4 149.0153 1.82
155.0604 C10H7N2+ 3 155.0604 0.09
156.0443 C10H6NO+ 3 156.0444 -0.54
156.0682 C10H8N2+ 3 156.0682 0.01
157.0762 C10H9N2+ 2 157.076 1.39
158.0401 C10H5FN+ 1 158.0401 0.56
158.0601 C10H8NO+ 3 158.06 0.38
164.0261 C9H7ClN+ 3 164.0262 -0.29
164.0508 C9H7FNO+ 3 164.0506 0.89
169.065 C12H9O+ 3 169.0648 1.33
170.0525 C12H7F+ 1 170.0526 -0.74
171.0605 C12H8F+ 1 171.0605 0.44
175.0665 C10H8FN2+ 2 175.0666 -0.35
176.0508 C10H7FNO+ 3 176.0506 0.91
176.0623 C14H8+ 3 176.0621 1.24
177.0698 C14H9+ 3 177.0699 -0.22
183.061 C13H8F+ 1 183.0605 3.25
184.0687 C13H9F+ 1 184.0683 2.42
189.0702 C15H9+ 3 189.0699 1.85
194.0528 C14H7F+ 1 194.0526 1.08
195.0608 C14H8F+ 1 195.0605 1.56
196.0685 C14H9F+ 1 196.0683 0.87
197.0763 C14H10F+ 1 197.0761 0.74
203.0616 C11H8FN2O+ 4 203.0615 0.48
203.073 C15H9N+ 3 203.073 0.24
204.0809 C15H10N+ 2 204.0808 0.71
205.0651 C12H12ClN+ 3 205.0653 -0.87
207.0606 C15H8F+ 1 207.0605 0.57
208.0683 C15H9F+ 1 208.0683 0.16
209.0643 C14H8FN+ 1 209.0635 3.78
209.0764 C15H10F+ 1 209.0761 1.28
212.0628 C14H9FO+ 3 212.0632 -1.71
214.0654 C16H8N+ 3 214.0651 1.36
216.0803 C16H10N+ 2 216.0808 -2.05
217.0216 C13H7ClF+ 2 217.0215 0.63
220.0764 C12H13ClN2+ 2 220.0762 1.12
221.0635 C15H8FN+ 1 221.0635 0.02
222.0714 C15H9FN+ 1 222.0714 0.32
223.0308 C15H8Cl+ 4 223.0309 -0.56
223.0794 C15H10FN+ 1 223.0792 0.96
224.087 C15H11FN+ 1 224.087 0.1
225.0711 C15H10FO+ 2 225.071 0.49
232.076 C13H13ClN2+ 2 232.0762 -0.74
233.0642 C16H8FN+ 1 233.0635 2.74
234.0716 C16H9FN+ 1 234.0714 0.93
235.0322 C13H9ClFO+ 4 235.032 0.75
235.0569 C13H11ClFN+ 2 235.0559 4.23
235.0792 C16H10FN+ 1 235.0792 0.24
236.0634 C16H9FO+ 2 236.0632 0.68
242.0843 C17H10N2+ 2 242.0838 1.71
243.0373 C15H9ClF+ 2 243.0371 0.75
249.0826 C16H10FN2+ 1 249.0823 1.41
250.0664 C16H9FNO+ 2 250.0663 0.41
251.0971 C16H12FN2+ 1 251.0979 -3.05
252.0819 C16H11FNO+ 1 252.0819 -0.21
260.0748 C17H9FN2+ 2 260.0744 1.34
261.0821 C17H10FN2+ 1 261.0823 -0.46
262.0899 C17H11FN2+ 1 262.0901 -0.61
263.0975 C17H12FN2+ 1 263.0979 -1.35
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
50.015 2358.4 1
51.023 2940.7 2
52.0182 8360.6 6
54.0339 380717.2 312
71.0292 7209.2 5
75.0229 12459.8 10
79.0177 2022.7 1
81.0448 1217077.2 999
86.9998 10693.9 8
93.0336 5943.9 4
94.0414 7505.1 6
95.0291 3677.8 3
95.0491 3727.6 3
97.0446 2620.1 2
104.0496 8327.5 6
105.0446 2428.7 1
109.0451 3492.9 2
110.9994 6353.3 5
111.044 19025.9 15
113.0153 2163.4 1
113.0398 37686.4 30
121.0401 2893.1 2
121.0449 4775.6 3
122.0401 5493 4
123.0241 418329.2 343
123.0351 84040.2 68
124.0557 5343.6 4
125.0152 2984.3 2
128.0495 25454.1 20
129.0101 29807.8 24
129.0447 5968.5 4
129.0572 8589.5 7
130.0653 11005.6 9
133.0449 10778.5 8
137.0154 6536.9 5
138.9946 695648.4 571
140.0263 8074.9 6
146.0402 11416.3 9
146.0602 13915.6 11
148.0558 21520.6 17
149.0155 6166.2 5
155.0604 9353.9 7
156.0443 2696.1 2
156.0682 15813 12
157.0762 12274.3 10
158.0401 5442.1 4
158.0601 8593.3 7
164.0261 6527.5 5
164.0508 9259.1 7
169.065 6112.7 5
170.0525 2732.6 2
171.0605 2861.3 2
175.0665 5800.8 4
176.0508 6554.1 5
176.0623 21955.3 18
177.0698 37215.8 30
183.061 54061.5 44
184.0687 21555 17
189.0702 8122.7 6
194.0528 4041.7 3
195.0608 6531.1 5
196.0685 90256.5 74
197.0763 26631.7 21
203.0616 12806.4 10
203.073 8271.7 6
204.0809 27672.9 22
205.0651 14337.1 11
207.0606 641433.2 526
208.0683 163145.5 133
209.0643 4616 3
209.0764 8590.4 7
212.0628 2442.8 2
214.0654 8105.9 6
216.0803 4594.2 3
217.0216 89163.4 73
220.0764 2779.5 2
221.0635 7287.4 5
222.0714 151668.4 124
223.0308 14539.9 11
223.0794 19896.1 16
224.087 86896.7 71
225.0711 90841.7 74
232.076 24069.7 19
233.0642 5379.2 4
234.0716 71580.1 58
235.0322 7000.9 5
235.0569 10186.7 8
235.0792 62118.7 50
236.0634 99944.2 82
242.0843 4463.1 3
243.0373 81453.6 66
249.0826 4261.9 3
250.0664 37820.3 31
251.0971 3769.9 3
252.0819 54963.8 45
260.0748 4861.1 3
261.0821 24747 20
262.0899 11966.2 9
263.0975 6361.5 5
//
