ACCESSION: MSBNK-LCSB-LU128054
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 4255
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4253
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.923 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 29894986.9668
MS$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$SPLASH: splash10-03di-0900000000-92b3d705aae5f19f1f9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 -0.34
81.022 C4H3NO- 1 81.022 -0.69
91.0301 C5H3N2- 1 91.0302 -0.87
93.022 C5H3NO- 1 93.022 0.18
96.0092 C4H2NO2- 1 96.0091 1.43
104.0381 C6H4N2- 1 104.038 0.85
106.0172 C5H2N2O- 1 106.0173 -0.35
107.025 C5H3N2O- 1 107.0251 -0.83
108.0329 C5H4N2O- 1 108.0329 0.26
109.0168 C5H3NO2- 1 109.0169 -0.71
118.0172 C6H2N2O- 1 118.0173 -0.26
119.0251 C6H3N2O- 1 119.0251 -0.16
121.017 C6H3NO2- 1 121.0169 0.19
122.0249 C6H4NO2- 1 122.0248 1.6
123.0199 C5H3N2O2- 1 123.02 -0.72
132.0329 C7H4N2O- 1 132.0329 -0.08
133.0407 C7H5N2O- 1 133.0407 -0.4
134.0248 C7H4NO2- 1 134.0248 0.01
135.02 C6H3N2O2- 1 135.02 0.05
136.0278 C6H4N2O2- 1 136.0278 -0.26
137.012 C6H3NO3- 1 137.0118 1.03
143.0252 C8H3N2O- 1 143.0251 0.47
145.0407 C8H5N2O- 1 145.0407 -0.13
147.02 C7H3N2O2- 1 147.02 0.07
148.0279 C7H4N2O2- 1 148.0278 0.4
159.0197 C8H3N2O2- 1 159.02 -1.83
160.0279 C8H4N2O2- 1 160.0278 0.58
161.0356 C8H5N2O2- 1 161.0357 -0.25
163.015 C7H3N2O3- 1 163.0149 0.22
173.0356 C9H5N2O2- 1 173.0357 -0.31
175.0149 C8H3N2O3- 1 175.0149 -0.23
175.0386 C8H5N3O2- 2 175.0387 -0.78
176.0227 C8H4N2O3- 1 176.0227 -0.21
177.0305 C8H5N2O3- 1 177.0306 -0.53
186.031 C9H4N3O2- 2 186.0309 0.51
187.0149 C9H3N2O3- 2 187.0149 0.15
188.0223 C9H4N2O3- 1 188.0227 -2.59
189.0307 C9H5N2O3- 2 189.0306 0.59
189.0668 C10H9N2O2- 1 189.067 -0.75
249.0667 C15H9N2O2- 1 249.067 -1.01
250.0749 C15H10N2O2- 1 250.0748 0.64
275.0693 C16H9N3O2- 2 275.07 -2.51
276.0776 C16H10N3O2- 2 276.0779 -0.78
292.0726 C16H10N3O3- 1 292.0728 -0.57
293.0803 C16H11N3O3- 1 293.0806 -0.92
294.0886 C16H12N3O3- 1 294.0884 0.49
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
65.9985 12187.1 1
81.022 14769.7 1
91.0301 57013.6 6
93.022 14058.6 1
96.0092 21540.9 2
104.0381 20609.1 2
106.0172 41394.8 4
107.025 18768 2
108.0329 372161.5 40
109.0168 78438 8
118.0172 10715.8 1
119.0251 419028.4 45
121.017 38476.9 4
122.0249 10393.9 1
123.0199 27332 2
132.0329 1583895.9 171
133.0407 195911.2 21
134.0248 222205.4 24
135.02 306493.3 33
136.0278 69249.6 7
137.012 20027 2
143.0252 14521.5 1
145.0407 31673.2 3
147.02 893540.9 96
148.0279 97921.3 10
159.0197 13930.8 1
160.0279 1822499.1 197
161.0356 9224541 999
163.015 34024.1 3
173.0356 9648 1
175.0149 49653.8 5
175.0386 12995 1
176.0227 441015.7 47
177.0305 45977.6 4
186.031 61560.3 6
187.0149 66104.3 7
188.0223 11017.6 1
189.0307 108100.1 11
189.0668 19938 2
249.0667 12944.7 1
250.0749 33444.1 3
275.0693 25364.8 2
276.0776 117864 12
292.0726 15914.5 1
293.0803 17418.5 1
294.0886 1241096.1 134
//
