ACCESSION: MSBNK-LCSB-LU128005
RECORD_TITLE: CP-457920; LC-ESI-QFT; MS2; CE: 75; 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 8814
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8811
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 10852202
MS$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$SPLASH: splash10-06r6-9840000000-849e11a6002ce2449bfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0
53.0023 C3HO+ 1 53.0022 1.71
54.0339 C3H4N+ 1 54.0338 0.69
63.0229 C5H3+ 1 63.0229 -0.5
64.0182 C4H2N+ 1 64.0182 -0.25
65.0386 C5H5+ 1 65.0386 -0.1
78.0338 C5H4N+ 1 78.0338 0.17
80.0132 C4H2NO+ 1 80.0131 1.08
88.0182 C6H2N+ 1 88.0182 0.23
90.0339 C6H4N+ 1 90.0338 0.77
91.0542 C7H7+ 1 91.0542 0.17
93.0448 C5H5N2+ 1 93.0447 0.85
105.0448 C6H5N2+ 1 105.0447 0.32
106.0289 C6H4NO+ 1 106.0287 1.06
115.0293 C7H3N2+ 1 115.0291 2.25
117.0447 C7H5N2+ 1 117.0447 0.19
120.0318 C6H4N2O+ 1 120.0318 -0.41
121.0396 C6H5N2O+ 1 121.0396 0.07
133.0397 C7H5N2O+ 1 133.0396 0.17
143.024 C8H3N2O+ 1 143.024 0.13
145.0396 C8H5N2O+ 1 145.0396 0.07
147.0552 C8H7N2O+ 1 147.0553 -0.31
148.0269 C7H4N2O2+ 1 148.0267 1.22
151.0502 C7H7N2O2+ 1 151.0502 0.24
161.0346 C8H5N2O2+ 1 161.0346 0.03
163.0385 C9H7O3+ 2 163.039 -3.19
163.0502 C8H7N2O2+ 1 163.0502 -0.31
171.0189 C9H3N2O2+ 1 171.0189 -0.08
173.071 C10H9N2O+ 1 173.0709 0.43
175.0502 C9H7N2O2+ 1 175.0502 0.24
177.0658 C9H9N2O2+ 1 177.0659 -0.08
179.0451 C8H7N2O3+ 1 179.0451 -0.17
189.0295 C9H5N2O3+ 2 189.0295 0.01
207.0401 C12H5N3O+ 1 207.0427 -12.79
221.0557 C13H7N3O+ 1 221.0584 -12.23
235.0713 C14H9N3O+ 1 235.074 -11.47
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
52.0182 5985.5 1
53.0023 10235 2
54.0339 11673.8 2
63.0229 8517.3 1
64.0182 8451.8 1
65.0386 356660.8 74
78.0338 74607.7 15
80.0132 4928 1
88.0182 15672.5 3
90.0339 6477.1 1
91.0542 4797147 999
93.0448 37953 7
105.0448 196553.8 40
106.0289 27845.7 5
115.0293 20967.5 4
117.0447 9976.3 2
120.0318 7215.6 1
121.0396 31801.9 6
133.0397 362003.2 75
143.024 435526.6 90
145.0396 362201.8 75
147.0552 12004.5 2
148.0269 5039.9 1
151.0502 5914.6 1
161.0346 2996519.8 624
163.0385 4859.8 1
163.0502 52735.3 10
171.0189 69067.4 14
173.071 6641.7 1
175.0502 109165.2 22
177.0658 40757.2 8
179.0451 229819.2 47
189.0295 285888.5 59
207.0401 2532730 527
221.0557 88436.1 18
235.0713 70425.8 14
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