ACCESSION: MSBNK-LCSB-LU128053
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 4244
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4242
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.923 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18585039.11328
MS$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$SPLASH: splash10-01ox-0970000000-fb22b36c3c25b2cb590a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0302 C5H3N2- 1 91.0302 0.39
96.0093 C4H2NO2- 1 96.0091 1.82
106.0172 C5H2N2O- 1 106.0173 -0.21
108.0329 C5H4N2O- 1 108.0329 0.33
109.017 C5H3NO2- 1 109.0169 0.41
119.0251 C6H3N2O- 1 119.0251 -0.16
121.017 C6H3NO2- 1 121.0169 0.51
123.02 C5H3N2O2- 1 123.02 0.14
132.0328 C7H4N2O- 1 132.0329 -0.55
133.0406 C7H5N2O- 1 133.0407 -0.86
134.0248 C7H4NO2- 1 134.0248 0.35
135.02 C6H3N2O2- 1 135.02 0.05
136.0278 C6H4N2O2- 1 136.0278 -0.26
137.012 C6H3NO3- 1 137.0118 1.03
145.0409 C8H5N2O- 1 145.0407 1.34
147.0201 C7H3N2O2- 1 147.02 0.38
148.0279 C7H4N2O2- 1 148.0278 0.7
160.0279 C8H4N2O2- 1 160.0278 0.39
161.0356 C8H5N2O2- 1 161.0357 -0.16
163.015 C7H3N2O3- 1 163.0149 0.78
175.0149 C8H3N2O3- 1 175.0149 -0.31
176.0227 C8H4N2O3- 1 176.0227 -0.12
177.0302 C8H5N2O3- 1 177.0306 -2.34
186.031 C9H4N3O2- 2 186.0309 0.43
187.015 C9H3N2O3- 2 187.0149 0.23
188.0226 C9H4N2O3- 2 188.0227 -0.56
189.0307 C9H5N2O3- 2 189.0306 0.83
189.067 C10H9N2O2- 1 189.067 0.14
217.0616 C11H9N2O3- 2 217.0619 -1.38
250.0749 C15H10N2O2- 1 250.0748 0.46
275.0704 C16H9N3O2- 2 275.07 1.37
276.0777 C16H10N3O2- 2 276.0779 -0.56
292.0731 C16H10N3O3- 1 292.0728 1.21
293.0808 C16H11N3O3- 1 293.0806 0.85
294.0885 C16H12N3O3- 1 294.0884 0.39
322.1198 C18H16N3O3- 1 322.1197 0.12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
91.0302 11281.9 2
96.0093 16874.9 3
106.0172 9681.1 1
108.0329 246359.1 44
109.017 38038.2 6
119.0251 194842.8 34
121.017 16916.2 3
123.02 23564.5 4
132.0328 126445 22
133.0406 13898.9 2
134.0248 17485.5 3
135.02 148012.5 26
136.0278 42577.8 7
137.012 17039.6 3
145.0409 9330.6 1
147.0201 97548.4 17
148.0279 38367.6 6
160.0279 590342.4 105
161.0356 4200095.5 751
163.015 29043.3 5
175.0149 24747.6 4
176.0227 833776.4 149
177.0302 8348.8 1
186.031 10439 1
187.015 39927 7
188.0226 16766.3 2
189.0307 76640 13
189.067 93373 16
217.0616 10165.7 1
250.0749 47532.8 8
275.0704 28402.7 5
276.0777 90429.7 16
292.0731 11272.8 2
293.0808 409417.2 73
294.0885 5583877 999
322.1198 210988.1 37
//
