ACCESSION: MSBNK-LCSB-LU128001
RECORD_TITLE: CP-457920; LC-ESI-QFT; MS2; CE: 15; 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 1280
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 8856
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8854
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-457920
CH$NAME: 1,5-Naphthyridine-3-carboxamide, 6-ethoxy-1,4-dihydro-4-oxo-N-(phenylmethyl)-
CH$NAME: N-benzyl-6-ethoxy-4-oxo-1H-1,5-naphthyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H17N3O3
CH$EXACT_MASS: 323.1270
CH$SMILES: CCOC1=NC2=C(NC=C(C(=O)NCC3=CC=CC=C3)C2=O)C=C1
CH$IUPAC: InChI=1S/C18H17N3O3/c1-2-24-15-9-8-14-16(21-15)17(22)13(11-19-14)18(23)20-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,22)(H,20,23)
CH$LINK: PUBCHEM
CID:9831581
CH$LINK: INCHIKEY
DGFVZQGXKQCQGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8007313
AC$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 15
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$CHROMATOGRAPHY: RETENTION_TIME 16.966 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11415651.125
MS$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$SPLASH: splash10-00di-0019000000-f74ed1e9c71310315ef6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 0
108.0808 C7H10N+ 1 108.0808 0.05
189.0307 C9H5N2O3+ 3 189.0295 6.55
217.0608 C11H9N2O3+ 2 217.0608 0.16
235.0714 C14H9N3O+ 1 235.074 -10.95
249.0871 C15H11N3O+ 1 249.0897 -10.15
281.1286 C17H17N2O2+ 1 281.1285 0.38
296.1038 C16H14N3O3+ 1 296.103 2.81
306.1239 C18H16N3O2+ 1 306.1237 0.51
324.1334 C18H18N3O3+ 1 324.1343 -2.77
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
91.0542 322785.5 42
108.0808 29715.4 3
189.0307 10145.3 1
217.0608 246746.8 32
235.0714 1010250.3 131
249.0871 45653.6 5
281.1286 103433.1 13
296.1038 9950.5 1
306.1239 175484 22
324.1334 7656739.5 999
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