ACCESSION: MSBNK-LCSB-LU124406
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 90; 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 8953
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8952
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5369053.8125
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: splash10-0khi-7970000000-cf9f083bde5fc718fb4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.67
51.023 C4H3+ 1 51.0229 1.72
52.0183 C3H2N+ 1 52.0182 1.83
54.0339 C3H4N+ 1 54.0338 0.62
71.0291 C4H4F+ 1 71.0292 -0.25
75.0229 C6H3+ 1 75.0229 0.09
79.0179 C5H3O+ 2 79.0178 1.17
81.0448 C4H5N2+ 2 81.0447 0.39
86.9996 C4H4Cl+ 3 86.9996 0.27
93.0336 C6H5O+ 2 93.0335 0.88
94.0414 C6H6O+ 2 94.0413 1.21
95.0292 C6H4F+ 1 95.0292 0.09
95.0492 C6H7O+ 2 95.0491 0.35
97.0448 C6H6F+ 1 97.0448 -0.01
103.0543 C8H7+ 2 103.0542 0.64
104.0496 C7H6N+ 3 104.0495 1.58
105.0447 C6H5N2+ 2 105.0447 -0.04
109.045 C7H6F+ 1 109.0448 1.59
110.9997 C6H4Cl+ 3 110.9996 0.74
111.0441 C3H10ClNO+ 1 111.0445 -4.29
113.0398 C6H6FO+ 3 113.0397 0.29
121.0397 C6H5N2O+ 2 121.0396 0.7
121.0449 C8H6F+ 1 121.0448 0.95
122.0402 C7H5FN+ 1 122.0401 1.06
123.0241 C7H4FO+ 3 123.0241 0.51
123.0352 C6H4FN2+ 1 123.0353 -0.76
124.0557 C7H7FN+ 1 124.0557 -0.38
125.0153 C7H6Cl+ 3 125.0153 0.59
128.0495 C9H6N+ 3 128.0495 0.33
129.0102 C6H6ClO+ 2 129.0102 -0.14
129.0449 C8H5N2+ 3 129.0447 1.08
129.0574 C9H7N+ 3 129.0573 0.94
130.0651 C9H8N+ 3 130.0651 -0.45
133.0449 C9H6F+ 1 133.0448 0.34
137.0154 C8H6Cl+ 4 137.0153 1.18
138.9946 C7H4ClO+ 1 138.9945 0.94
146.0402 C9H5FN+ 1 146.0401 0.78
146.0602 C9H8NO+ 3 146.06 1.43
148.0558 C9H7FN+ 1 148.0557 0.81
155.0604 C10H7N2+ 3 155.0604 -0.01
156.0683 C10H8N2+ 3 156.0682 0.89
157.076 C10H9N2+ 2 157.076 -0.26
158.0403 C10H5FN+ 1 158.0401 1.43
158.0603 C10H8NO+ 3 158.06 1.54
164.0264 C9H7ClN+ 3 164.0262 1.2
164.0507 C9H7FNO+ 3 164.0506 0.42
169.0648 C12H9O+ 3 169.0648 0.07
170.0526 C12H7F+ 1 170.0526 -0.38
171.0607 C12H8F+ 1 171.0605 1.25
175.0668 C10H8FN2+ 2 175.0666 0.96
176.0621 C14H8+ 3 176.0621 0.02
177.07 C14H9+ 3 177.0699 0.73
183.0607 C13H8F+ 1 183.0605 1.58
184.0689 C13H9F+ 1 184.0683 3.17
189.0698 C15H9+ 3 189.0699 -0.41
194.0528 C14H7F+ 1 194.0526 1.08
195.0609 C14H8F+ 1 195.0605 2.03
196.0684 C14H9F+ 1 196.0683 0.72
197.0763 C14H10F+ 1 197.0761 1.12
203.0614 C11H8FN2O+ 4 203.0615 -0.42
203.073 C15H9N+ 3 203.073 0.09
204.0809 C15H10N+ 2 204.0808 0.79
205.0652 C12H12ClN+ 3 205.0653 -0.27
207.0605 C15H8F+ 1 207.0605 0.35
208.0685 C15H9F+ 1 208.0683 1.04
209.0642 C14H8FN+ 1 209.0635 3.05
209.0763 C15H10F+ 1 209.0761 0.92
214.0651 C16H8N+ 3 214.0651 -0.2
216.0807 C16H10N+ 2 216.0808 -0.15
217.0216 C13H7ClF+ 2 217.0215 0.35
221.0636 C15H8FN+ 1 221.0635 0.5
222.0714 C15H9FN+ 1 222.0714 0.18
223.0308 C15H8Cl+ 4 223.0309 -0.29
223.0557 C12H11ClFN+ 2 223.0559 -0.85
223.0797 C15H10FN+ 1 223.0792 2.26
224.0871 C15H11FN+ 1 224.087 0.51
225.071 C15H10FO+ 2 225.071 0.02
232.0761 C13H13ClN2+ 2 232.0762 -0.28
233.0636 C16H8FN+ 2 233.0635 0.45
234.0714 C16H9FN+ 2 234.0714 0.35
235.0563 C13H11ClFN+ 2 235.0559 1.76
235.0791 C16H10FN+ 1 235.0792 -0.34
236.0634 C16H9FO+ 2 236.0632 1
243.0376 C15H9ClF+ 2 243.0371 2
250.0663 C16H9FNO+ 2 250.0663 0.05
251.0747 C13H13ClFN2+ 2 251.0746 0.44
252.0824 C16H11FNO+ 1 252.0819 1.78
260.0752 C17H9FN2+ 1 260.0744 2.86
261.0826 C17H10FN2+ 1 261.0823 1.18
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
50.0152 6083.1 6
51.023 9341.1 10
52.0183 16768.7 19
54.0339 496859.5 563
71.0291 15752.1 17
75.0229 59949.7 67
79.0179 9788.8 11
81.0448 880903.9 999
86.9996 32772 37
93.0336 11438.8 12
94.0414 14724.5 16
95.0292 12001.3 13
95.0492 6625.9 7
97.0448 3016.1 3
103.0543 4289.3 4
104.0496 5863.2 6
105.0447 5240.5 5
109.045 3471.9 3
110.9997 20345.5 23
111.0441 40914 46
113.0398 102030.7 115
121.0397 7924 8
121.0449 7730.5 8
122.0402 6541.2 7
123.0241 298860.8 338
123.0352 169739 192
124.0557 2815.9 3
125.0153 4490.4 5
128.0495 29598.3 33
129.0102 96285 109
129.0449 11839.1 13
129.0574 8396.6 9
130.0651 12829.6 14
133.0449 15741.7 17
137.0154 4570.7 5
138.9946 492390.3 558
146.0402 7829.9 8
146.0602 11053.6 12
148.0558 21794.6 24
155.0604 7192.1 8
156.0683 9371.1 10
157.076 5293.3 6
158.0403 6629.2 7
158.0603 9736.2 11
164.0264 3443 3
164.0507 6034.4 6
169.0648 14153.6 16
170.0526 11388.3 12
171.0607 2301.1 2
175.0668 3372.3 3
176.0621 51885.6 58
177.07 27328.2 30
183.0607 71870.2 81
184.0689 10126.3 11
189.0698 15091.6 17
194.0528 7878.6 8
195.0609 6464 7
196.0684 135654.6 153
197.0763 5880 6
203.0614 13402.4 15
203.073 10507.8 11
204.0809 24916.1 28
205.0652 14194.2 16
207.0605 773468.4 877
208.0685 48066.2 54
209.0642 4384 4
209.0763 6153.4 6
214.0651 13389.2 15
216.0807 5293.8 6
217.0216 85556 97
221.0636 6142.1 6
222.0714 121728.2 138
223.0308 12003.7 13
223.0557 8617.7 9
223.0797 8222 9
224.0871 36606.3 41
225.071 36040.9 40
232.0761 8995.3 10
233.0636 5027.8 5
234.0714 75252.1 85
235.0563 10610.5 12
235.0791 36333.1 41
236.0634 35629.7 40
243.0376 20162 22
250.0663 31599.5 35
251.0747 10478.9 11
252.0824 3948.2 4
260.0752 11188.1 12
261.0826 10117.8 11
//
