ACCESSION: MSBNK-LCSB-LU128006
RECORD_TITLE: CP-457920; LC-ESI-QFT; MS2; CE: 90; 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 8818
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8816
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 13361580.375
MS$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$SPLASH: splash10-01ox-7910000000-10f553d023d4131863af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -2.13
53.0022 C3HO+ 1 53.0022 0.35
54.0339 C3H4N+ 1 54.0338 0.48
55.0179 C3H3O+ 1 55.0178 0.26
63.0229 C5H3+ 1 63.0229 -0.13
64.0182 C4H2N+ 1 64.0182 -0.25
65.0386 C5H5+ 1 65.0386 -0.33
66.0338 C4H4N+ 1 66.0338 -0.78
78.0338 C5H4N+ 1 78.0338 -0.02
80.0131 C4H2NO+ 1 80.0131 0.03
81.0446 C4H5N2+ 1 81.0447 -1.49
88.0182 C6H2N+ 1 88.0182 0.15
89.0382 C7H5+ 1 89.0386 -3.81
90.0339 C6H4N+ 1 90.0338 0.6
91.0542 C7H7+ 1 91.0542 0
93.0447 C5H5N2+ 1 93.0447 0.19
103.0291 C6H3N2+ 1 103.0291 -0.12
105.0447 C6H5N2+ 1 105.0447 0.1
106.0288 C6H4NO+ 1 106.0287 0.19
112.0394 C5H6NO2+ 1 112.0393 1.05
115.0291 C7H3N2+ 1 115.0291 -0.07
117.0447 C7H5N2+ 1 117.0447 -0.52
120.0316 C6H4N2O+ 1 120.0318 -1.49
121.0396 C6H5N2O+ 1 121.0396 -0.56
133.0396 C7H5N2O+ 1 133.0396 -0.06
143.024 C8H3N2O+ 1 143.024 0.13
145.0396 C8H5N2O+ 1 145.0396 -0.14
147.0549 C8H7N2O+ 1 147.0553 -2.38
151.05 C7H7N2O2+ 1 151.0502 -1.07
157.0397 C9H5N2O+ 1 157.0396 0.28
161.0345 C8H5N2O2+ 1 161.0346 -0.26
163.0386 C9H7O3+ 2 163.039 -1.97
163.0502 C8H7N2O2+ 1 163.0502 -0.31
171.0189 C9H3N2O2+ 1 171.0189 0.01
175.0502 C9H7N2O2+ 1 175.0502 0.24
177.0657 C9H9N2O2+ 1 177.0659 -0.77
179.0451 C8H7N2O3+ 1 179.0451 -0.09
189.0294 C9H5N2O3+ 2 189.0295 -0.24
193.0613 C9H9N2O3+ 2 193.0608 2.7
207.04 C12H5N3O+ 1 207.0427 -12.93
221.0554 C13H7N3O+ 1 221.0584 -13.2
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
52.0181 17828.9 4
53.0022 24071.4 5
54.0339 29615.3 6
55.0179 8474.6 1
63.0229 31486.9 7
64.0182 55282.9 12
65.0386 721920.6 169
66.0338 14190.1 3
78.0338 317081.2 74
80.0131 26695.3 6
81.0446 5778.5 1
88.0182 114402.3 26
89.0382 5719.8 1
90.0339 17376.5 4
91.0542 4257641.5 999
93.0447 87893.2 20
103.0291 16691.1 3
105.0447 542322.1 127
106.0288 100382.7 23
112.0394 12458.4 2
115.0291 142649.4 33
117.0447 34254.1 8
120.0316 19756.6 4
121.0396 30942.8 7
133.0396 439237.9 103
143.024 1348963 316
145.0396 348070.3 81
147.0549 16161.8 3
151.05 7106 1
157.0397 8559.6 2
161.0345 2921225.5 685
163.0386 8461.3 1
163.0502 41246.2 9
171.0189 104801.9 24
175.0502 108321.3 25
177.0657 37658.7 8
179.0451 131117.4 30
189.0294 119463.2 28
193.0613 4291 1
207.04 725754.1 170
221.0554 23747.4 5
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