ACCESSION: MSBNK-LCSB-LU022552
RECORD_TITLE: PharmaGSID_48507; LC-ESI-QFT; MS2; CE: 30; 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 4473
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4468
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.608 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 206.007
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1274
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5706126.314453
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: splash10-016r-0419000000-c6508aa1bb32c7e3c757
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0302 C6H3N2- 2 103.0302 0.33
113.021 C6H3F2- 1 113.0208 1.4
118.0412 C6H4N3- 3 118.0411 0.69
129.0158 C6H3F2O- 3 129.0157 0.22
130.0411 C7H4N3- 3 130.0411 0.25
135.0675 C6H7N4- 3 135.0676 -0.86
148.0516 C7H6N3O- 3 148.0516 -0.2
159.0674 C8H7N4- 3 159.0676 -1.1
175.0628 C8H7N4O- 5 175.0625 1.65
176.0465 C8H6N3O2- 4 176.0466 -0.56
177.0546 C8H7N3O2- 4 177.0544 1.27
185.052 C11H6FN2- 3 185.052 -0.3
187.0623 C9H7N4O- 5 187.0625 -1.11
188.0704 C9H8N4O- 5 188.0704 0.37
190.0499 C8H6N4O2- 4 190.0496 1.33
191.0335 C8H5N3O3- 3 191.0336 -0.87
203.0574 C9H7N4O2- 4 203.0574 -0.16
204.0653 C9H8N4O2- 4 204.0653 0.3
213.047 C12H6FN2O- 3 213.047 -0.01
232.0691 C12H8F2N3- 4 232.0692 -0.49
236.0535 C12H8F2NO2- 5 236.0529 2.7
241.0421 C13H6FN2O2- 3 241.0419 0.83
242.0734 C13H9FN3O- 6 242.0735 -0.39
243.0579 C13H8FN2O2- 4 243.0575 1.53
254.0371 C13H5FN3O2- 5 254.0371 -0.13
255.045 C13H6FN3O2- 6 255.045 0.18
261.0482 C13H7F2N2O2- 2 261.0481 0.37
270.0685 C14H9FN3O2- 5 270.0684 0.36
282.0559 C14H7FN4O2- 4 282.0559 0.35
283.0639 C14H8FN4O2- 4 283.0637 0.73
288.0592 C14H8F2N3O2- 3 288.059 0.61
290.0747 C14H10F2N3O2- 3 290.0747 0.31
297.0792 C15H10FN4O2- 4 297.0793 -0.53
303.0698 C14H9F2N4O2- 3 303.0699 -0.25
317.0855 C15H11F2N4O2- 3 317.0856 -0.23
359.0963 C17H13F2N4O3- 1 359.0961 0.39
375.1275 C18H17F2N4O3- 1 375.1274 0.34
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
103.0302 29781.7 13
113.021 5360.2 2
118.0412 4718.3 2
129.0158 1001134.2 456
130.0411 4109.5 1
135.0675 6420.2 2
148.0516 3951.4 1
159.0674 3123.8 1
175.0628 3535.4 1
176.0465 150232.1 68
177.0546 3324.7 1
185.052 3446.2 1
187.0623 18696.9 8
188.0704 22326 10
190.0499 9183.1 4
191.0335 4309.5 1
203.0574 38999.1 17
204.0653 19250.7 8
213.047 5353.4 2
232.0691 2702 1
236.0535 3946.7 1
241.0421 5697 2
242.0734 7484.6 3
243.0579 4985.7 2
254.0371 34771.3 15
255.045 13091.2 5
261.0482 10170.9 4
270.0685 107826.4 49
282.0559 2856.7 1
283.0639 5209.6 2
288.0592 8723.7 3
290.0747 118184.1 53
297.0792 67561.4 30
303.0698 158902.5 72
317.0855 2188916.2 999
359.0963 13869.3 6
375.1275 266724.4 121
//
