ACCESSION: MSBNK-LCSB-LU128004
RECORD_TITLE: CP-457920; LC-ESI-QFT; MS2; CE: 60; 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 8832
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8830
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 10669239.90625
MS$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$SPLASH: splash10-052f-8390000000-9915e005c41630f02788
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.8
65.0385 C5H5+ 1 65.0386 -0.45
78.0336 C5H4N+ 1 78.0338 -2.27
91.0542 C7H7+ 1 91.0542 -0.17
93.0447 C5H5N2+ 1 93.0447 0.11
105.0446 C6H5N2+ 1 105.0447 -1.5
108.0809 C7H10N+ 1 108.0808 1.11
121.0394 C6H5N2O+ 1 121.0396 -1.94
133.0396 C7H5N2O+ 1 133.0396 0.06
143.0239 C8H3N2O+ 1 143.024 -0.93
145.0396 C8H5N2O+ 1 145.0396 -0.04
147.0552 C8H7N2O+ 1 147.0553 -0.62
161.0345 C8H5N2O2+ 1 161.0346 -0.16
163.0502 C8H7N2O2+ 1 163.0502 -0.12
171.0188 C9H3N2O2+ 1 171.0189 -0.53
173.071 C10H9N2O+ 1 173.0709 0.51
175.0502 C9H7N2O2+ 1 175.0502 0.15
177.0658 C9H9N2O2+ 1 177.0659 -0.42
179.0451 C8H7N2O3+ 1 179.0451 -0.34
189.0294 C9H5N2O3+ 2 189.0295 -0.48
207.04 C12H5N3O+ 1 207.0427 -13.08
217.0607 C11H9N2O3+ 2 217.0608 -0.4
221.0557 C13H7N3O+ 1 221.0584 -12.23
233.0558 C14H7N3O+ 1 233.0584 -10.9
235.0713 C14H9N3O+ 1 235.074 -11.47
249.0872 C15H11N3O+ 1 249.0897 -9.9
253.0967 C15H13N2O2+ 1 253.0972 -1.92
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
63.0229 7347.7 1
65.0385 161397.8 33
78.0336 6205.8 1
91.0542 4841971 999
93.0447 6829.4 1
105.0446 24585.4 5
108.0809 6016.2 1
121.0394 8404.5 1
133.0396 87625 18
143.0239 41947.7 8
145.0396 170528.9 35
147.0552 7859.7 1
161.0345 1098203.2 226
163.0502 40375.2 8
171.0188 10054.4 2
173.071 16775.5 3
175.0502 93887.3 19
177.0658 17383.9 3
179.0451 116166.5 23
189.0294 396065.2 81
207.04 4371485 901
217.0607 32989.5 6
221.0557 134838.8 27
233.0558 5580.2 1
235.0713 794121.8 163
249.0872 32063.9 6
253.0967 16106.3 3
//
