ACCESSION: MSBNK-LCSB-LU128003
RECORD_TITLE: CP-457920; 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 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 8850
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8845
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.966 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9728419.625
MS$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$SPLASH: splash10-052o-6090000000-d6832d160f0e809f3103
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.68
91.0542 C7H7+ 1 91.0542 -0.33
108.0808 C7H10N+ 1 108.0808 0.12
143.0236 C8H3N2O+ 1 143.024 -2.75
145.0396 C8H5N2O+ 1 145.0396 -0.04
161.0345 C8H5N2O2+ 1 161.0346 -0.35
163.0504 C8H7N2O2+ 1 163.0502 0.91
173.0708 C10H9N2O+ 1 173.0709 -0.63
175.0502 C9H7N2O2+ 1 175.0502 0.15
179.045 C8H7N2O3+ 1 179.0451 -0.68
189.0293 C9H5N2O3+ 2 189.0295 -0.8
207.04 C12H5N3O+ 1 207.0427 -13.23
217.0607 C11H9N2O3+ 2 217.0608 -0.47
221.0557 C13H7N3O+ 1 221.0584 -12.16
233.056 C14H7N3O+ 1 233.0584 -10.18
235.0712 C14H9N3O+ 1 235.074 -11.8
237.075 C15H11NO2+ 1 237.0784 -14.27
249.0869 C15H11N3O+ 1 249.0897 -10.94
253.0971 C15H13N2O2+ 1 253.0972 -0.35
281.1287 C17H17N2O2+ 1 281.1285 0.82
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
65.0385 64266.1 13
91.0542 4639888 999
108.0808 41924.8 9
143.0236 6169.9 1
145.0396 24449 5
161.0345 72146 15
163.0504 7075.6 1
173.0708 5228.5 1
175.0502 40036 8
179.045 8860.3 1
189.0293 263445.9 56
207.04 2653682.8 571
217.0607 205461.8 44
221.0557 78672 16
233.056 9717 2
235.0712 3488576.5 751
237.075 7422.5 1
249.0869 111415 23
253.0971 75991 16
281.1287 26434.9 5
//
