ACCESSION: MSBNK-LCSB-LU063106
RECORD_TITLE: SSR161421; 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 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 8790
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8789
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16.963 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 26305953.5
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: splash10-002n-9400000000-c66be026e636cc47dc1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.76
51.0229 C4H3+ 1 51.0229 -0.67
53.0386 C4H5+ 1 53.0386 0.22
54.0464 C4H6+ 1 54.0464 0.23
55.0178 C3H3O+ 1 55.0178 -0.03
55.0542 C4H7+ 1 55.0542 -0.73
62.0151 C5H2+ 1 62.0151 -0.73
63.0229 C5H3+ 1 63.0229 -0.55
64.0307 C5H4+ 1 64.0308 -0.67
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 -0.93
68.0256 C4H4O+ 1 68.0257 -0.73
68.997 C3HO2+ 1 68.9971 -0.97
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.22
79.0542 C6H7+ 1 79.0542 -0.4
81.0335 C5H5O+ 1 81.0335 -0.06
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.52
91.0543 C7H7+ 1 91.0542 0.35
92.0256 C6H4O+ 2 92.0257 -0.2
94.0413 C6H6O+ 2 94.0413 0.25
95.0491 C6H7O+ 2 95.0491 -0.3
96.0206 C5H4O2+ 2 96.0206 0.06
97.0532 C5H7NO+ 1 97.0522 10
98.0363 C5H6O2+ 2 98.0362 1.04
103.0543 C8H7+ 1 103.0542 0.73
105.0447 C6H5N2+ 1 105.0447 -0.03
106.0417 C7H6O+ 1 106.0413 3.71
107.0491 C7H7O+ 2 107.0491 -0.42
109.0648 C7H9O+ 2 109.0648 -0.07
111.044 C6H7O2+ 2 111.0441 -0.54
123.0436 C7H7O2+ 2 123.0441 -3.89
124.0518 C7H8O2+ 2 124.0519 -0.99
125.0597 C7H9O2+ 2 125.0597 -0.04
135.0441 C8H7O2+ 2 135.0441 0.56
136.0524 C8H8O2+ 2 136.0519 3.61
139.0754 C8H11O2+ 2 139.0754 0.19
204.0812 C15H10N+ 1 204.0808 2
231.0918 C16H11N2+ 1 231.0917 0.66
256.0869 C17H10N3+ 2 256.0869 -0.17
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0152 16078.1 2
51.0229 29250.1 4
53.0386 2263815.8 340
54.0464 57432.6 8
55.0178 118417.7 17
55.0542 15563.4 2
62.0151 10606.6 1
63.0229 303609.1 45
64.0307 216307.2 32
65.0385 194261.8 29
67.0542 23060.4 3
68.0256 55988.7 8
68.997 24031.6 3
77.0385 875758.1 131
78.0464 8316.7 1
79.0542 1013140.8 152
81.0335 274083.2 41
81.0699 32840.5 4
83.0491 14166.9 2
91.0543 943492.3 141
92.0256 5179161.5 779
94.0413 241532.2 36
95.0491 6638285.5 999
96.0206 19881 2
97.0532 8609.2 1
98.0363 21543.3 3
103.0543 8386.2 1
105.0447 2698577 406
106.0417 17264 2
107.0491 234528.1 35
109.0648 60801.3 9
111.044 12088.8 1
123.0436 6725.8 1
124.0518 47592.1 7
125.0597 2081221.1 313
135.0441 4960622 746
136.0524 9272.6 1
139.0754 16899.1 2
204.0812 7305.9 1
231.0918 9900.9 1
256.0869 13299.6 2
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