ACCESSION: MSBNK-LCSB-LU053851
RECORD_TITLE: CP-409092; LC-ESI-QFT; MS2; CE: 15; 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 3072
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3071
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 12409174.71533
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$SPLASH: splash10-0002-0090000000-310a042a84b7ee0a4d5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.061 C8H8NO- 1 134.0611 -0.95
  266.105 C16H14N2O2- 1 266.1061 -4.05
  296.1404 C17H18N3O2- 1 296.1405 -0.29
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  134.061 45369 5
  266.105 14999.1 1
  296.1404 8068960.5 999
//