ACCESSION: MSBNK-LCSB-LU063104
RECORD_TITLE: SSR161421; LC-ESI-QFT; MS2; CE: 60; 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 8842
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8841
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 24878672
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-1900000000-e1b0fffd163715b7de03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.22
55.0178 C3H3O+ 1 55.0178 -0.44
63.0227 C5H3+ 1 63.0229 -3.76
65.0385 C5H5+ 1 65.0386 -0.72
68.0256 C4H4O+ 1 68.0257 -0.62
77.0384 C6H5+ 1 77.0386 -1.72
79.0178 C5H3O+ 1 79.0178 -0.39
79.0542 C6H7+ 1 79.0542 -0.69
81.0335 C5H5O+ 1 81.0335 0.59
91.0542 C7H7+ 1 91.0542 -0.07
92.0256 C6H4O+ 2 92.0257 -0.45
94.0412 C6H6O+ 2 94.0413 -1.05
95.0491 C6H7O+ 2 95.0491 -0.14
105.0447 C6H5N2+ 1 105.0447 0.05
107.0491 C7H7O+ 2 107.0491 -0.28
124.0517 C7H8O2+ 2 124.0519 -1.42
125.0597 C7H9O2+ 2 125.0597 0.08
135.0441 C8H7O2+ 2 135.0441 0.68
231.0921 C16H11N2+ 1 231.0917 1.98
257.0949 C17H11N3+ 2 257.0947 0.5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0386 564639.9 26
55.0178 27091 1
63.0227 49226.3 2
65.0385 40449.1 1
68.0256 48160.2 2
77.0384 228686.5 10
79.0178 30479.7 1
79.0542 417983.6 19
81.0335 67748.2 3
91.0542 922281.9 42
92.0256 762792.2 35
94.0412 56077.1 2
95.0491 1601222.9 74
105.0447 634793.5 29
107.0491 213065.4 9
124.0517 36629.5 1
125.0597 1848136.5 85
135.0441 21571266 999
231.0921 39907.7 1
257.0949 23102.7 1
//
