ACCESSION: MSBNK-LCSB-LU022503
RECORD_TITLE: PharmaGSID_48507; 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 225
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8726
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8722
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_48507
CH$NAME: 5-(2,4-Difluorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H18F2N4O3
CH$EXACT_MASS: 376.1347
CH$SMILES: CN1C(=O)C=C(OC2=C(F)C=C(F)C=C2)C2=C1N=C(NCC(C)(C)O)N=C2
CH$IUPAC: InChI=1S/C18H18F2N4O3/c1-18(2,26)9-22-17-21-8-11-14(7-15(25)24(3)16(11)23-17)27-13-5-4-10(19)6-12(13)20/h4-8,26H,9H2,1-3H3,(H,21,22,23)
CH$LINK: PUBCHEM
CID:60196437
CH$LINK: INCHIKEY
KOKXXPKAPFSRCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34246695
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 16.626 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 377.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23602433.75
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: splash10-0pb9-0119000000-cfc9fb22733635d5944f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
55.0542 C4H7+ 1 55.0542 0.18
95.0479 C4H5N3+ 3 95.0478 0.9
127.0354 C7H5F2+ 1 127.0354 -0.22
135.0664 C6H7N4+ 3 135.0665 -0.72
141.0147 C7H3F2O+ 3 141.0146 0.03
147.0669 C7H7N4+ 5 147.0665 2.24
163.0614 C7H7N4O+ 4 163.0614 -0.09
166.065 C7H7FN4+ 5 166.0649 0.23
175.0615 C8H7N4O+ 5 175.0614 0.46
176.0695 C8H8N4O+ 5 176.0693 1.34
176.0818 C9H10N3O+ 5 176.0818 0.02
177.0406 C7H5N4O2+ 4 177.0407 -0.67
177.0771 C8H9N4O+ 5 177.0771 0.06
178.0647 C8H7FN4+ 6 178.0649 -1.48
178.1214 C9H14N4+ 5 178.1213 0.71
180.0442 C7H5FN4O+ 6 180.0442 0.06
181.0518 C7H6FN4O+ 6 181.052 -1.02
187.0978 C10H11N4+ 6 187.0978 -0.3
189.0773 C9H9N4O+ 5 189.0771 1
189.1133 C10H13N4+ 6 189.1135 -0.74
190.0977 C10H12N3O+ 5 190.0975 0.92
191.0563 C8H7N4O2+ 4 191.0564 -0.04
200.082 C11H10N3O+ 5 200.0818 0.8
201.0771 C10H9N4O+ 5 201.0771 0
201.1137 C11H13N4+ 6 201.1135 1.18
202.085 C10H10N4O+ 5 202.0849 0.48
202.121 C11H14N4+ 6 202.1213 -1.67
210.0547 C8H7FN4O2+ 5 210.0548 -0.06
213.1135 C12H13N4+ 6 213.1135 0.32
214.0851 C11H10N4O+ 5 214.0849 1.03
215.0927 C11H11N4O+ 5 215.0927 0.06
217.1084 C11H13N4O+ 5 217.1084 0.1
218.1164 C11H14N4O+ 5 218.1162 0.83
229.1084 C12H13N4O+ 5 229.1084 0.24
230.1162 C12H14N4O+ 5 230.1162 0.06
231.0872 C11H11N4O2+ 4 231.0877 -1.99
245.0636 C17H8FN+ 6 245.0635 0.2
260.0863 C13H10F2N4+ 7 260.0868 -1.79
263.1142 C12H15N4O3+ 5 263.1139 1.3
275.0737 C13H9F2N4O+ 6 275.0739 -0.57
284.0705 C14H9FN4O2+ 4 284.0704 0.41
285.0782 C14H10FN4O2+ 4 285.0782 0.05
287.0739 C14H9F2N4O+ 4 287.0739 -0.04
288.0592 C16H10F2O3+ 3 288.0593 -0.26
303.0689 C14H9F2N4O2+ 3 303.0688 0.43
304.0767 C14H10F2N4O2+ 3 304.0766 0.09
305.0844 C14H11F2N4O2+ 3 305.0845 -0.24
317.0846 C15H11F2N4O2+ 3 317.0845 0.31
318.1052 C16H14F2N3O2+ 2 318.1049 1.04
327.0815 C17H11F2N3O2+ 1 327.0814 0.24
329.0844 C16H11F2N4O2+ 2 329.0845 -0.19
331.1015 C18H15F2NO3+ 2 331.1015 0.02
331.1365 C17H17F2N4O+ 2 331.1365 0.09
342.105 C18H14F2N3O2+ 1 342.1049 0.46
343.1001 C17H13F2N4O2+ 1 343.1001 -0.1
359.1314 C18H17F2N4O2+ 1 359.1314 0.07
377.1418 C18H19F2N4O3+ 1 377.142 -0.39
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0386 43328.5 6
55.0542 1122991 157
95.0479 7960.7 1
127.0354 75450 10
135.0664 21994.5 3
141.0147 374100.6 52
147.0669 17958.5 2
163.0614 572473.6 80
166.065 36885.9 5
175.0615 10403.3 1
176.0695 13289.7 1
176.0818 16019 2
177.0406 12484.2 1
177.0771 19163.9 2
178.0647 32730.2 4
178.1214 24834.5 3
180.0442 440233.7 61
181.0518 22278.4 3
187.0978 9988.5 1
189.0773 27121.3 3
189.1133 21503 3
190.0977 11799.1 1
191.0563 236437 33
200.082 15784.3 2
201.0771 40595.4 5
201.1137 18674.2 2
202.085 62591.7 8
202.121 24882.6 3
210.0547 13737.5 1
213.1135 354027.9 49
214.0851 11043.1 1
215.0927 1866470 261
217.1084 270903.6 37
218.1164 28078.2 3
229.1084 134546.2 18
230.1162 79173.7 11
231.0872 8145.2 1
245.0636 10761.9 1
260.0863 22906.1 3
263.1142 7259.1 1
275.0737 39156.5 5
284.0705 50763.4 7
285.0782 375245.3 52
287.0739 133112.6 18
288.0592 10978.9 1
303.0689 1418892.8 198
304.0767 5576361.5 780
305.0844 1714623.5 239
317.0846 770044.8 107
318.1052 86636.7 12
327.0815 20485.2 2
329.0844 123209.2 17
331.1015 35101.2 4
331.1365 53675.5 7
342.105 124133.7 17
343.1001 45963.5 6
359.1314 7141810.5 999
377.1418 68268.2 9
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