ACCESSION: MSBNK-LCSB-LU128056
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 4233
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4230
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.923 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 24517679.11914
MS$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$SPLASH: splash10-01q9-0900000000-7c235663df0d658fac42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0193 C4H2N- 1 64.0193 0.34
65.0146 C3HN2- 1 65.0145 0.97
65.9985 C3NO- 1 65.9985 0.12
68.0142 C3H2NO- 1 68.0142 0.31
78.0349 C5H4N- 1 78.0349 -0.34
81.022 C4H3NO- 1 81.022 0.35
90.0348 C6H4N- 1 90.0349 -1.27
91.0302 C5H3N2- 1 91.0302 0.22
92.0142 C5H2NO- 1 92.0142 0.48
94.0298 C5H4NO- 1 94.0298 -0.02
96.009 C4H2NO2- 1 96.0091 -1.04
96.0456 C5H6NO- 1 96.0455 1.34
103.0302 C6H3N2- 1 103.0302 -0.03
104.038 C6H4N2- 1 104.038 0.49
105.022 C6H3NO- 1 105.022 -0.1
105.0458 C6H5N2- 1 105.0458 0.14
106.0173 C5H2N2O- 1 106.0173 0.15
106.0298 C6H4NO- 1 106.0298 -0.38
107.0251 C5H3N2O- 1 107.0251 -0.04
108.0329 C5H4N2O- 1 108.0329 0.33
109.017 C5H3NO2- 1 109.0169 0.27
115.03 C7H3N2- 1 115.0302 -1.37
118.0298 C7H4NO- 1 118.0298 0.1
119.0251 C6H3N2O- 1 119.0251 -0.23
122.0248 C6H4NO2- 1 122.0248 0.72
123.0201 C5H3N2O2- 1 123.02 0.58
124.0404 C6H6NO2- 1 124.0404 -0.35
131.0251 C7H3N2O- 1 131.0251 -0.22
132.0329 C7H4N2O- 1 132.0329 -0.08
133.0407 C7H5N2O- 1 133.0407 -0.29
134.0247 C7H4NO2- 1 134.0248 -0.22
135.02 C6H3N2O2- 1 135.02 -0.06
136.0277 C6H4N2O2- 1 136.0278 -1.16
143.0251 C8H3N2O- 1 143.0251 0.26
145.0408 C8H5N2O- 1 145.0407 0.39
147.02 C7H3N2O2- 1 147.02 -0.04
148.0278 C7H4N2O2- 1 148.0278 -0.33
159.02 C8H3N2O2- 1 159.02 0.28
160.0279 C8H4N2O2- 1 160.0278 0.2
161.0356 C8H5N2O2- 1 161.0357 -0.06
163.0148 C7H3N2O3- 1 163.0149 -1
175.0391 C8H5N3O2- 2 175.0387 1.92
176.0226 C8H4N2O3- 1 176.0227 -0.64
177.0305 C8H5N2O3- 1 177.0306 -0.19
186.0309 C9H4N3O2- 2 186.0309 0.02
189.0306 C9H5N2O3- 2 189.0306 0.02
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
64.0193 57104.1 10
65.0146 18366 3
65.9985 149727.4 27
68.0142 9362.2 1
78.0349 35861.1 6
81.022 50160.7 9
90.0348 28755.3 5
91.0302 206258.7 38
92.0142 51940.8 9
94.0298 14789 2
96.009 9022.6 1
96.0456 30450.4 5
103.0302 20432.8 3
104.038 602701.5 112
105.022 29433.1 5
105.0458 35306.3 6
106.0173 742912.2 138
106.0298 49955.6 9
107.0251 33878.9 6
108.0329 79422.5 14
109.017 18960.3 3
115.03 19460.1 3
118.0298 30262.9 5
119.0251 813443.9 151
122.0248 23703.1 4
123.0201 5752 1
124.0404 22786.7 4
131.0251 37028.6 6
132.0329 5369837.5 999
133.0407 529946.6 98
134.0247 382059.8 71
135.02 210025.8 39
136.0277 12381.1 2
143.0251 33450 6
145.0408 19973.7 3
147.02 2091329.1 389
148.0278 108921.1 20
159.02 103100.5 19
160.0279 1087917.4 202
161.0356 2877127.2 535
163.0148 6495.6 1
175.0391 9307.4 1
176.0226 48419 9
177.0305 19513.6 3
186.0309 127343.1 23
189.0306 12993.1 2
//
