ACCESSION: MSBNK-LCSB-LU053852
RECORD_TITLE: CP-409092; 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 538
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 3075
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3074
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-409092
CH$NAME: 1H-Indole-3-carboxamide, 4,5,6,7-tetrahydro-N-(4-((methylamino)methyl)phenyl)-4-oxo-
CH$NAME: N-[4-(methylaminomethyl)phenyl]-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N3O2
CH$EXACT_MASS: 297.1477
CH$SMILES: CNCC1=CC=C(NC(=O)C2=CNC3=C2C(=O)CCC3)C=C1
CH$IUPAC: InChI=1S/C17H19N3O2/c1-18-9-11-5-7-12(8-6-11)20-17(22)13-10-19-14-3-2-4-15(21)16(13)14/h5-8,10,18-19H,2-4,9H2,1H3,(H,20,22)
CH$LINK: PUBCHEM
CID:9839190
CH$LINK: INCHIKEY
XFJIYNUISLDNLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8014908
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.411 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 296.1404
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12266423.56201
MS$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$SPLASH: splash10-0002-0190000000-a1e49a9cfabb0d96e051
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0612 C7H8NO- 1 122.0611 0.44
134.0612 C8H8NO- 1 134.0611 0.31
135.0928 C8H11N2- 1 135.0928 0.17
160.0403 C9H6NO2- 1 160.0404 -0.38
266.1061 C16H14N2O2- 1 266.1061 0.08
280.1099 C16H14N3O2- 1 280.1092 2.71
296.1404 C17H18N3O2- 1 296.1405 -0.29
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
122.0612 12125.9 1
134.0612 1260488.6 191
135.0928 108137.2 16
160.0403 6841.4 1
266.1061 216976.2 32
280.1099 6624.6 1
296.1404 6579264 999
//
