ACCESSION: MSBNK-LCSB-LU128055
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 4258
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4256
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.923 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 360.1269
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1197
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19739138.36328
MS$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$SPLASH: splash10-03e9-0900000000-532c4d51649796f59dc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0192 C4H2N- 1 64.0193 -1.09
65.9985 C3NO- 1 65.9985 -0.46
78.0349 C5H4N- 1 78.0349 0.24
81.022 C4H3NO- 1 81.022 0.07
90.0349 C6H4N- 1 90.0349 -0.34
91.0302 C5H3N2- 1 91.0302 -0.03
92.0142 C5H2NO- 1 92.0142 0.64
94.0298 C5H4NO- 1 94.0298 -0.91
96.009 C4H2NO2- 1 96.0091 -0.96
96.0456 C5H6NO- 1 96.0455 1.18
103.0302 C6H3N2- 1 103.0302 0.56
104.0381 C6H4N2- 1 104.038 0.56
105.022 C6H3NO- 1 105.022 0.05
105.0458 C6H5N2- 1 105.0458 -0.3
106.0173 C5H2N2O- 1 106.0173 0.01
106.0299 C6H4NO- 1 106.0298 0.27
107.025 C5H3N2O- 1 107.0251 -0.4
108.0329 C5H4N2O- 1 108.0329 0.33
109.0169 C5H3NO2- 1 109.0169 -0.29
115.0303 C7H3N2- 1 115.0302 1.49
118.0298 C7H4NO- 1 118.0298 -0.29
119.0251 C6H3N2O- 1 119.0251 -0.16
121.0168 C6H3NO2- 1 121.0169 -0.88
122.0248 C6H4NO2- 1 122.0248 0.6
123.0199 C5H3N2O2- 1 123.02 -1.03
124.0403 C6H6NO2- 1 124.0404 -0.9
131.025 C7H3N2O- 1 131.0251 -0.69
132.0329 C7H4N2O- 1 132.0329 -0.2
133.0407 C7H5N2O- 1 133.0407 -0.17
134.0247 C7H4NO2- 1 134.0248 -0.11
135.02 C6H3N2O2- 1 135.02 -0.06
136.0279 C6H4N2O2- 1 136.0278 0.64
137.0118 C6H3NO3- 1 137.0118 -0.52
143.025 C8H3N2O- 1 143.0251 -0.6
145.0408 C8H5N2O- 1 145.0407 0.71
147.02 C7H3N2O2- 1 147.02 -0.04
148.0278 C7H4N2O2- 1 148.0278 -0.02
159.0199 C8H3N2O2- 1 159.02 -0.49
160.0279 C8H4N2O2- 1 160.0278 0.39
161.0356 C8H5N2O2- 1 161.0357 -0.35
163.0148 C7H3N2O3- 1 163.0149 -0.81
173.0358 C9H5N2O2- 1 173.0357 1.01
175.0147 C8H3N2O3- 1 175.0149 -1.18
175.0387 C8H5N3O2- 2 175.0387 -0.17
176.0226 C8H4N2O3- 1 176.0227 -0.64
177.0305 C8H5N2O3- 1 177.0306 -0.36
186.0309 C9H4N3O2- 2 186.0309 0.02
187.0149 C9H3N2O3- 2 187.0149 -0.17
189.0305 C9H5N2O3- 2 189.0306 -0.46
250.0744 C15H10N2O2- 1 250.0748 -1.67
275.0697 C16H9N3O2- 2 275.07 -1.07
276.0777 C16H10N3O2- 2 276.0779 -0.45
294.0884 C16H12N3O3- 1 294.0884 -0.13
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
64.0192 15733.8 3
65.9985 40906.5 8
78.0349 13895.9 2
81.022 22814.4 4
90.0349 13556.2 2
91.0302 100377.3 19
92.0142 14921.6 2
94.0298 8340.8 1
96.009 16180.2 3
96.0456 6851.8 1
103.0302 6540.8 1
104.0381 147044.9 28
105.022 6013.9 1
105.0458 14400.6 2
106.0173 151410.7 29
106.0299 25148.9 4
107.025 26361.8 5
108.0329 161043.3 31
109.0169 33074.1 6
115.0303 8209.2 1
118.0298 11716.5 2
119.0251 499353.4 98
121.0168 10874 2
122.0248 19324.8 3
123.0199 17805.5 3
124.0403 19386.6 3
131.025 8896.8 1
132.0329 3424681.2 674
133.0407 392647.9 77
134.0247 364364.9 71
135.02 200188.7 39
136.0279 26821.8 5
137.0118 9665.6 1
143.025 21515.6 4
145.0408 24945.1 4
147.02 1709773.5 336
148.0278 92396.9 18
159.0199 47609.9 9
160.0279 1422951.5 280
161.0356 5071877 999
163.0148 20964.8 4
173.0358 5139.6 1
175.0147 18450.9 3
175.0387 14964.4 2
176.0226 132873.6 26
177.0305 38844.3 7
186.0309 96016 18
187.0149 13705.1 2
189.0305 30780.6 6
250.0744 5822.3 1
275.0697 8508.9 1
276.0777 18399 3
294.0884 38738.7 7
//
