ACCESSION: MSBNK-LCSB-LU124403
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 45; 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 8992
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8990
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 5036726.125
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: splash10-0f8i-3190000000-d068d5c9d95af97884d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 0.19
81.0447 C4H5N2+ 2 81.0447 0.3
109.045 C7H6F+ 1 109.0448 1.45
123.0241 C7H4FO+ 3 123.0241 0.2
124.0556 C7H7FN+ 1 124.0557 -0.87
125.0153 C7H6Cl+ 4 125.0153 0.29
130.065 C9H8N+ 3 130.0651 -0.68
133.0448 C9H6F+ 1 133.0448 0
138.9945 C7H4ClO+ 1 138.9945 0.17
140.0264 C7H7ClN+ 3 140.0262 2
146.0596 C9H8NO+ 3 146.06 -3.07
148.0557 C9H7FN+ 1 148.0557 0.19
149.0154 C9H6Cl+ 4 149.0153 0.9
155.0604 C10H7N2+ 3 155.0604 -0.1
156.0682 C10H8N2+ 3 156.0682 0.21
157.0761 C10H9N2+ 2 157.076 0.42
164.0263 C9H7ClN+ 3 164.0262 0.92
175.0669 C10H8FN2+ 2 175.0666 1.66
176.0508 C10H7FNO+ 3 176.0506 1
176.0745 C10H9FN2+ 1 176.0744 0.36
177.0697 C14H9+ 3 177.0699 -0.82
183.0545 C11H7N2O+ 2 183.0553 -4.37
184.0633 C11H8N2O+ 2 184.0631 0.89
184.0702 C13H9F+ 1 184.0683 10.63
191.0373 C10H8ClN2+ 3 191.0371 1.46
192.0208 C10H7ClNO+ 1 192.0211 -1.44
192.0449 C10H9ClN2+ 3 192.0449 0.04
194.0615 C7H12ClFN2O+ 3 194.0617 -0.93
196.0681 C14H9F+ 1 196.0683 -0.68
197.0762 C14H10F+ 1 197.0761 0.66
203.0612 C11H8FN2O+ 4 203.0615 -1.62
204.0693 C11H9FN2O+ 3 204.0693 -0.16
204.0799 C15H10N+ 2 204.0808 -4.22
205.0652 C12H12ClN+ 3 205.0653 -0.2
207.0605 C15H8F+ 1 207.0605 -0.02
208.0683 C15H9F+ 1 208.0683 0.31
209.0655 C14H8FN+ 1 209.0635 9.25
209.0756 C15H10F+ 1 209.0761 -2.22
210.084 C15H11F+ 1 210.0839 0.36
212.063 C14H9FO+ 3 212.0632 -0.77
217.0213 C13H7ClF+ 2 217.0215 -0.64
219.0379 C13H9ClF+ 2 219.0371 3.33
222.0714 C15H9FN+ 1 222.0714 0.11
223.079 C15H10FN+ 1 223.0792 -1.02
224.0871 C15H11FN+ 1 224.087 0.37
225.0712 C15H10FO+ 2 225.071 0.69
225.0952 C15H12FN+ 1 225.0948 1.75
231.0374 C14H9ClF+ 2 231.0371 1.28
232.076 C13H13ClN2+ 2 232.0762 -0.87
234.0715 C16H9FN+ 2 234.0714 0.54
235.0321 C13H9ClFO+ 4 235.032 0.36
235.0793 C16H10FN+ 1 235.0792 0.31
236.0632 C16H9FO+ 2 236.0632 0.03
240.0575 C15H11ClN+ 2 240.0575 0.16
240.0829 C15H11FNO+ 1 240.0819 3.95
242.0843 C17H10N2+ 2 242.0838 1.83
243.0372 C15H9ClF+ 2 243.0371 0.43
250.0662 C16H9FNO+ 2 250.0663 -0.2
251.0744 C13H13ClFN2+ 2 251.0746 -0.53
251.0978 C16H12FN2+ 1 251.0979 -0.56
252.082 C16H11FNO+ 1 252.0819 0.15
259.0323 C15H9ClFO+ 2 259.032 1.06
260.0634 C15H12ClFN+ 1 260.0637 -1.11
261.0477 C15H11ClFO+ 2 261.0477 0.04
261.0825 C17H10FN2+ 1 261.0823 1.06
262.0902 C17H11FN2+ 1 262.0901 0.32
263.0981 C17H12FN2+ 1 263.0979 0.74
269.0403 C16H9ClFN+ 1 269.0402 0.16
270.048 C16H10ClFN+ 1 270.048 -0.21
271.032 C16H9ClFO+ 2 271.032 -0.12
279.0929 C17H12FN2O+ 1 279.0928 0.46
286.0439 C16H10ClFNO+ 1 286.0429 3.38
286.0669 C16H12ClFN2+ 1 286.0668 0.59
288.0587 C16H12ClFNO+ 1 288.0586 0.52
295.0636 C17H12ClN2O+ 1 295.0633 1.15
297.0592 C17H11ClFN2+ 1 297.0589 0.75
315.0696 C17H13ClFN2O+ 1 315.0695 0.26
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
54.0338 82462.3 55
81.0447 1471107 999
109.045 3214.3 2
123.0241 195016.7 132
124.0556 4757.5 3
125.0153 3154 2
130.065 2993.9 2
133.0448 13828.8 9
138.9945 317497.3 215
140.0264 7457.4 5
146.0596 2382.5 1
148.0557 8680.9 5
149.0154 4019.5 2
155.0604 8288 5
156.0682 47573.9 32
157.0761 17985.2 12
164.0263 3574.2 2
175.0669 16099.7 10
176.0508 10312.6 7
176.0745 15639.4 10
177.0697 2891.4 1
183.0545 31968.7 21
184.0633 12104.2 8
184.0702 3194.6 2
191.0373 11331.9 7
192.0208 3249.7 2
192.0449 14292.3 9
194.0615 6250.9 4
196.0681 5203.2 3
197.0762 11462 7
203.0612 13477.6 9
204.0693 8135.8 5
204.0799 4250.4 2
205.0652 3651.1 2
207.0605 53437 36
208.0683 63605.1 43
209.0655 3429.7 2
209.0756 14109.2 9
210.084 6478 4
212.063 3818.4 2
217.0213 10983.4 7
219.0379 54625.9 37
222.0714 56635.7 38
223.079 5656.7 3
224.0871 79871.6 54
225.0712 20090.9 13
225.0952 5615.7 3
231.0374 2997 2
232.076 14360.6 9
234.0715 47246.8 32
235.0321 225704 153
235.0793 66390.2 45
236.0632 193073.4 131
240.0575 2786.5 1
240.0829 5825.1 3
242.0843 2537.4 1
243.0372 664439.7 451
250.0662 26162.2 17
251.0744 21406.1 14
251.0978 52729.5 35
252.082 1443099.2 979
259.0323 9767.7 6
260.0634 53719.1 36
261.0477 3357.6 2
261.0825 20193.6 13
262.0902 57449.7 39
263.0981 9280.4 6
269.0403 4932.5 3
270.048 24796.8 16
271.032 33827.9 22
279.0929 20471.1 13
286.0439 5263.9 3
286.0669 14111.2 9
288.0587 77048.4 52
295.0636 5026.2 3
297.0592 29419.8 19
315.0696 171899.1 116
//
