ACCESSION: MSBNK-LCSB-LU128052
RECORD_TITLE: CP-457920; LC-ESI-QFT; MS2; CE: 30; 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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 19818685.8418
MS$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$SPLASH: splash10-006x-0194000000-aecf6dc8e4eb42449a49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0329 C5H4N2O- 1 108.0329 0.33
119.0251 C6H3N2O- 1 119.0251 -0.29
132.0334 C7H4N2O- 1 132.0329 3.73
135.02 C6H3N2O2- 1 135.02 0.28
148.0277 C7H4N2O2- 1 148.0278 -1.15
160.0274 C8H4N2O2- 1 160.0278 -2.37
161.0356 C8H5N2O2- 1 161.0357 -0.06
176.0228 C8H4N2O3- 1 176.0227 0.14
188.0232 C9H4N2O3- 2 188.0227 2.28
189.067 C10H9N2O2- 1 189.067 0.3
250.0748 C15H10N2O2- 1 250.0748 -0.03
275.0701 C16H9N3O2- 2 275.07 0.37
276.0775 C16H10N3O2- 2 276.0779 -1.33
293.081 C16H11N3O3- 1 293.0806 1.27
294.0885 C16H12N3O3- 1 294.0884 0.39
322.1197 C18H16N3O3- 1 322.1197 -0.07
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
108.0329 33760.4 3
119.0251 22634 2
132.0334 11007.7 1
135.02 16574.6 1
148.0277 10161.6 1
160.0274 138067.7 14
161.0356 546235.9 55
176.0228 493782.8 50
188.0232 16740.3 1
189.067 126694.6 12
250.0748 19225.8 1
275.0701 15278.3 1
276.0775 15880.7 1
293.081 1338552.1 136
294.0885 9830368 999
322.1197 6009335 610
//
