ACCESSION: MSBNK-LCSB-LU053855
RECORD_TITLE: CP-409092; LC-ESI-QFT; MS2; CE: 75; 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 3089
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3087
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 10285597.74463
MS$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$SPLASH: splash10-0089-0900000000-f4dcd163d2123a2765cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0115 C4HN- 1 63.0114 0.52
65.0032 C4HO- 1 65.0033 -1.16
65.9985 C3NO- 1 65.9985 0.17
66.0349 C4H4N- 1 66.0349 0.26
76.0193 C5H2N- 1 76.0193 -0.27
78.0348 C5H4N- 1 78.0349 -1.23
79.0553 C6H7- 1 79.0553 -0.31
80.0142 C4H2NO- 1 80.0142 0.1
80.0506 C5H6N- 1 80.0506 0.09
81.0221 C4H3NO- 1 81.022 1.69
92.0506 C6H6N- 1 92.0506 0.28
94.0298 C5H4NO- 1 94.0298 -0.14
96.0456 C5H6NO- 1 96.0455 0.82
102.0349 C7H4N- 1 102.0349 -0.37
103.0428 C7H5N- 1 103.0427 0.54
104.0506 C7H6N- 1 104.0506 0.53
105.0219 C6H3NO- 1 105.022 -0.61
105.0585 C7H7N- 1 105.0584 1.05
106.0662 C7H8N- 1 106.0662 0.12
107.0377 C6H5NO- 1 107.0377 0.01
107.0502 C7H7O- 2 107.0502 -0.37
108.0455 C6H6NO- 1 108.0455 0.25
109.0168 C5H3NO2- 1 109.0169 -1.45
116.0506 C8H6N- 1 116.0506 -0.16
118.0296 C7H4NO- 1 118.0298 -1.69
119.0376 C7H5NO- 1 119.0377 -0.49
119.0615 C7H7N2- 1 119.0615 0.04
120.0454 C7H6NO- 1 120.0455 -0.96
121.017 C6H3NO2- 1 121.0169 0.92
122.0612 C7H8NO- 1 122.0611 0.12
131.0376 C8H5NO- 1 131.0377 -0.35
132.0455 C8H6NO- 1 132.0455 0.37
133.0534 C8H7NO- 1 133.0533 0.51
133.0771 C8H9N2- 1 133.0771 -0.22
134.0612 C8H8NO- 1 134.0611 0.31
135.0928 C8H11N2- 1 135.0928 0.06
136.0406 C7H6NO2- 1 136.0404 1.76
148.0404 C8H6NO2- 1 148.0404 -0.11
149.0483 C8H7NO2- 1 149.0482 0.32
159.0327 C9H5NO2- 1 159.0326 0.55
159.0566 C9H7N2O- 1 159.0564 1.09
160.0404 C9H6NO2- 1 160.0404 -0.19
170.0045 C13N- 1 170.0036 5.35
179.0824 C9H11N2O2- 1 179.0826 -1.37
266.1059 C16H14N2O2- 1 266.1061 -0.61
296.1405 C17H18N3O2- 1 296.1405 0.12
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
63.0115 2405.9 1
65.0032 12793.5 5
65.9985 63235.5 26
66.0349 8636.4 3
76.0193 3265.7 1
78.0348 5207.5 2
79.0553 2626.1 1
80.0142 7275.5 3
80.0506 27778.9 11
81.0221 12100.2 5
92.0506 97717.8 41
94.0298 3778 1
96.0456 27847.2 11
102.0349 5098.5 2
103.0428 92073.8 39
104.0506 95983.4 40
105.0219 12508.8 5
105.0585 3289.4 1
106.0662 607343.2 258
107.0377 11391.1 4
107.0502 3395.1 1
108.0455 13103.7 5
109.0168 2975.1 1
116.0506 14576 6
118.0296 2591.9 1
119.0376 4994.5 2
119.0615 10470.8 4
120.0454 12560.6 5
121.017 2852.9 1
122.0612 1590629.8 677
131.0376 9790.7 4
132.0455 97198.8 41
133.0534 9602.8 4
133.0771 4987.6 2
134.0612 2343795.5 999
135.0928 275173.8 117
136.0406 5589.5 2
148.0404 34086.6 14
149.0483 51003.7 21
159.0327 8110 3
159.0566 17775.5 7
160.0404 17895.3 7
170.0045 5274.6 2
179.0824 5453.3 2
266.1059 14519.6 6
296.1405 2709.6 1
//
