ACCESSION: MSBNK-LCSB-LU022502
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 8707
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8705
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.626 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 25336720.75
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: splash10-0a4i-0009000000-8e954a5a9661a383f2a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0546 C4H7+ 2 55.0542 6.69
213.1136 C12H13N4+ 6 213.1135 0.54
215.0928 C11H11N4O+ 5 215.0927 0.34
217.1079 C11H13N4O+ 5 217.1084 -2.07
229.1084 C12H13N4O+ 5 229.1084 -0.03
230.1163 C12H14N4O+ 5 230.1162 0.26
303.0686 C14H9F2N4O2+ 3 303.0688 -0.58
304.0768 C14H10F2N4O2+ 3 304.0766 0.39
305.0846 C14H11F2N4O2+ 3 305.0845 0.56
343.0996 C17H13F2N4O2+ 1 343.1001 -1.35
359.1314 C18H17F2N4O2+ 1 359.1314 0.07
377.1421 C18H19F2N4O3+ 1 377.142 0.34
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
55.0546 53010 2
213.1136 50066.2 2
215.0928 261361.6 13
217.1079 23786.2 1
229.1084 23813.1 1
230.1163 51063 2
303.0686 24677.1 1
304.0768 535473 28
305.0846 83519.3 4
343.0996 27019.7 1
359.1314 18773020 999
377.1421 933637.8 49
//
