ACCESSION: MSBNK-LCSB-LU063152
RECORD_TITLE: SSR161421; 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 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 4511
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4509
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 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 16.904 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 350.0275
MS$FOCUSED_ION: PRECURSOR_M/Z 407.1513
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18368886.13184
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: splash10-0a4i-0025900000-65e5a2c881c177a3d78e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 0.09
93.0346 C6H5O- 2 93.0346 0.53
108.0217 C6H4O2- 2 108.0217 -0.26
118.03 C7H4NO- 2 118.0298 1.54
128.0505 C9H6N- 1 128.0506 -0.39
131.0615 C8H7N2- 1 131.0615 0.07
142.0411 C8H4N3- 2 142.0411 0.22
150.056 C8H8NO2- 2 150.0561 -0.38
168.0567 C10H6N3- 2 168.0567 -0.3
169.0407 C10H5N2O- 1 169.0407 -0.34
171.0562 C10H7N2O- 1 171.0564 -1.28
174.0561 C10H8NO2- 2 174.0561 0.41
175.0512 C9H7N2O2- 1 175.0513 -0.69
181.0518 C10H5N4- 2 181.052 -1.05
183.0438 C10H5N3O- 2 183.0438 -0.31
208.039 C11H4N4O- 2 208.0391 -0.5
209.0468 C11H5N4O- 2 209.0469 -0.41
244.0876 C16H10N3- 2 244.088 -1.6
247.0876 C16H11N2O- 1 247.0877 -0.54
251.0825 C15H11N2O2- 1 251.0826 -0.22
257.06 C16H7N3O- 2 257.0595 2.18
259.0873 C17H11N2O- 1 259.0877 -1.48
260.0589 C16H8N2O2- 1 260.0591 -1.03
272.0831 C17H10N3O- 2 272.0829 0.55
272.1068 C17H12N4- 2 272.1067 0.08
274.0625 C16H8N3O2- 2 274.0622 0.93
274.0983 C17H12N3O- 2 274.0986 -1.11
275.0828 C17H11N2O2- 2 275.0826 0.76
277.0981 C17H13N2O2- 1 277.0983 -0.66
287.0701 C17H9N3O2- 2 287.07 0.41
287.0941 C17H11N4O- 2 287.0938 0.92
288.078 C17H10N3O2- 2 288.0779 0.36
289.0859 C17H11N3O2- 2 289.0857 0.74
298.0858 C18H10N4O- 2 298.086 -0.71
299.0938 C18H11N4O- 2 299.0938 -0.24
301.0731 C17H9N4O2- 2 301.0731 0.01
302.0935 C18H12N3O2- 2 302.0935 -0.04
303.1007 C18H13N3O2- 1 303.1013 -2.2
304.0956 C17H12N4O2- 1 304.0966 -3.12
315.0888 C18H11N4O2- 2 315.0887 0.22
316.0965 C18H12N4O2- 2 316.0966 -0.3
320.104 C21H12N4- 2 320.1067 -8.43
353.1303 C23H17N2O2- 1 353.1296 2.04
364.1103 C23H14N3O2- 1 364.1092 3.29
365.1172 C23H15N3O2- 1 365.117 0.74
366.1244 C23H16N3O2- 1 366.1248 -1.05
374.117 C24H14N4O- 1 374.1173 -0.74
380.1405 C24H18N3O2- 1 380.1405 0.06
389.1408 C25H17N4O- 1 389.1408 0.07
391.1207 C24H15N4O2- 1 391.12 1.75
392.128 C24H16N4O2- 1 392.1279 0.23
406.1449 C25H18N4O2- 1 406.1435 3.41
407.1513 C25H19N4O2- 1 407.1513 -0.15
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
65.0145 246039 43
93.0346 16330.8 2
108.0217 13579.2 2
118.03 7680.9 1
128.0505 27028.4 4
131.0615 11637.1 2
142.0411 8803 1
150.056 19457.6 3
168.0567 16227.6 2
169.0407 8687 1
171.0562 8264.1 1
174.0561 34366.9 6
175.0512 5842.2 1
181.0518 7124.4 1
183.0438 26008.9 4
208.039 11163.7 1
209.0468 154507.3 27
244.0876 7597.8 1
247.0876 5832.1 1
251.0825 59698.5 10
257.06 8466.7 1
259.0873 8182 1
260.0589 11454.6 2
272.0831 381697.7 67
272.1068 135981.7 24
274.0625 10446.9 1
274.0983 6454.3 1
275.0828 108560.3 19
277.0981 81602.5 14
287.0701 40842.8 7
287.0941 7523.9 1
288.078 126282.4 22
289.0859 55811.2 9
298.0858 24515.1 4
299.0938 538758.6 95
301.0731 356154 63
302.0935 750474.6 133
303.1007 21381.2 3
304.0956 15447.6 2
315.0888 328381.2 58
316.0965 165332.4 29
320.104 6417.7 1
353.1303 9292.8 1
364.1103 26866.1 4
365.1172 11997.3 2
366.1244 66613.8 11
374.117 58703.4 10
380.1405 891875.2 158
389.1408 178278.8 31
391.1207 8543.2 1
392.128 602560.4 106
406.1449 5910.6 1
407.1513 5631697.5 999
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