ACCESSION: MSBNK-LCSB-LU063105
RECORD_TITLE: SSR161421; 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 631
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8826
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8825
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SSR161421
CH$NAME: N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H20N4O2
CH$EXACT_MASS: 408.1586
CH$SMILES: COC1=CC=C(C=C1)C(=O)NC1=C(C#N)C(NCC2=CC=CC=C2)=C2C=CC=CC2=N1
CH$IUPAC: InChI=1S/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)
CH$LINK: PUBCHEM
CID:10201497
CH$LINK: INCHIKEY
FFHQNQNMELQOEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8376996
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 16.963 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 409.1659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22413425.5
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: splash10-000i-6900000000-5335702d660d633c4f5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.57
53.0386 C4H5+ 1 53.0386 0.29
54.0464 C4H6+ 1 54.0464 -0.62
55.0178 C3H3O+ 1 55.0178 -0.17
55.0542 C4H7+ 1 55.0542 0.1
63.0228 C5H3+ 1 63.0229 -1.52
64.0307 C5H4+ 1 64.0308 -1.5
65.0385 C5H5+ 1 65.0386 -1.08
68.0256 C4H4O+ 1 68.0257 -0.96
68.9971 C3HO2+ 1 68.9971 -0.75
77.0385 C6H5+ 1 77.0386 -1.03
79.0178 C5H3O+ 1 79.0178 -0.58
79.0542 C6H7+ 1 79.0542 -0.4
81.0335 C5H5O+ 1 81.0335 -0.44
81.0699 C6H9+ 1 81.0699 0.58
83.0492 C5H7O+ 1 83.0491 0.31
91.0542 C7H7+ 1 91.0542 0.1
92.0256 C6H4O+ 2 92.0257 -0.37
94.0413 C6H6O+ 2 94.0413 0.01
95.0491 C6H7O+ 2 95.0491 -0.22
96.0205 C5H4O2+ 2 96.0206 -0.73
98.0362 C5H6O2+ 2 98.0362 -0.59
105.0447 C6H5N2+ 1 105.0447 -0.1
107.0491 C7H7O+ 2 107.0491 -0.07
109.0648 C7H9O+ 2 109.0648 0.07
111.0442 C6H7O2+ 2 111.0441 0.91
124.0519 C7H8O2+ 2 124.0519 0.17
125.0597 C7H9O2+ 2 125.0597 -0.1
135.0442 C8H7O2+ 2 135.0441 1.02
136.0523 C8H8O2+ 2 136.0519 2.94
139.0752 C8H11O2+ 2 139.0754 -1.24
231.0918 C16H11N2+ 1 231.0917 0.4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.023 15633.4 1
53.0386 1308339 123
54.0464 20056.9 1
55.0178 74908.6 7
55.0542 22477.7 2
63.0228 94490.5 8
64.0307 71864.7 6
65.0385 99643 9
68.0256 69385 6
68.9971 19937.5 1
77.0385 508662.9 47
79.0178 42562.1 4
79.0542 821348.4 77
81.0335 150366.1 14
81.0699 23049.8 2
83.0492 14511.3 1
91.0542 884036.9 83
92.0256 2256611 212
94.0413 147749.2 13
95.0491 3929390.5 369
96.0205 25028.8 2
98.0362 13329.9 1
105.0447 1492452.9 140
107.0491 326911.2 30
109.0648 33042.3 3
111.0442 20873 1
124.0519 52618.6 4
125.0597 2508585.8 236
135.0442 10610788 999
136.0523 13638.2 1
139.0752 22993.7 2
231.0918 16347.8 1
//
