ACCESSION: MSBNK-LCSB-LU053853
RECORD_TITLE: CP-409092; LC-ESI-QFT; MS2; CE: 45; 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 3079
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3077
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 11225282.76147
MS$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$SPLASH: splash10-001i-0930000000-53c3f3cfa633a279ad39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.52
92.0506 C6H6N- 1 92.0506 -0.14
104.0506 C7H6N- 1 104.0506 0.6
106.0662 C7H8N- 1 106.0662 -0.16
107.0377 C6H5NO- 1 107.0377 0.37
121.017 C6H3NO2- 1 121.0169 0.41
122.0611 C7H8NO- 1 122.0611 -0.06
132.0454 C8H6NO- 1 132.0455 -0.67
133.0534 C8H7NO- 1 133.0533 0.51
134.0611 C8H8NO- 1 134.0611 -0.03
135.0927 C8H11N2- 1 135.0928 -0.39
148.0404 C8H6NO2- 1 148.0404 -0.32
149.0481 C8H7NO2- 1 149.0482 -0.61
159.0565 C9H7N2O- 1 159.0564 0.52
160.0403 C9H6NO2- 1 160.0404 -0.38
170.004 C13N- 1 170.0036 2.21
179.0823 C9H11N2O2- 1 179.0826 -1.62
201.994 C13NO2- 1 201.9935 2.87
265.098 C16H13N2O2- 1 265.0983 -0.91
266.1061 C16H14N2O2- 1 266.1061 -0.03
267.114 C16H15N2O2- 1 267.1139 0.26
280.1096 C16H14N3O2- 1 280.1092 1.51
296.1404 C17H18N3O2- 1 296.1405 -0.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.9986 9251.1 2
92.0506 12967.2 3
104.0506 13963.2 3
106.0662 97300.3 23
107.0377 7790 1
121.017 6666.4 1
122.0611 361747.8 87
132.0454 15577.7 3
133.0534 5270 1
134.0611 4119288.8 999
135.0927 825485.7 200
148.0404 40089.7 9
149.0481 87301.4 21
159.0565 21934.5 5
160.0403 51162.1 12
170.004 13112.8 3
179.0823 13644.5 3
201.994 5037.2 1
265.098 12294.1 2
266.1061 681250.3 165
267.114 7838.3 1
280.1096 10713.7 2
296.1404 1560449 378
//
