ACCESSION: MSBNK-LCSB-LU053856
RECORD_TITLE: CP-409092; LC-ESI-QFT; MS2; CE: 90; 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 3073
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11449382.26929
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$SPLASH: splash10-0089-0900000000-ff0036effb5a3540ba4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0187 C3H3O- 1 55.0189 -3.53
  63.0115 C4HN- 1 63.0114 1.37
  65.0033 C4HO- 1 65.0033 0.13
  65.9985 C3NO- 1 65.9985 0.05
  66.035 C4H4N- 1 66.0349 0.73
  76.0193 C5H2N- 1 76.0193 0.03
  78.0349 C5H4N- 1 78.0349 0.24
  79.0553 C6H7- 1 79.0553 -0.7
  80.0142 C4H2NO- 1 80.0142 0.58
  80.0506 C5H6N- 1 80.0506 -0.1
  81.022 C4H3NO- 1 81.022 -0.38
  92.0506 C6H6N- 1 92.0506 0.03
  94.0298 C5H4NO- 1 94.0298 -0.22
  96.0455 C5H6NO- 1 96.0455 0.18
  102.0348 C7H4N- 1 102.0349 -1.04
  103.0428 C7H5N- 1 103.0427 0.31
  104.0506 C7H6N- 1 104.0506 0.16
  105.022 C6H3NO- 1 105.022 -0.1
  105.0583 C7H7N- 1 105.0584 -0.84
  106.0662 C7H8N- 1 106.0662 -0.24
  107.0375 C6H5NO- 1 107.0377 -1.2
  107.0502 C7H7O- 2 107.0502 -0.66
  108.0455 C6H6NO- 1 108.0455 -0.03
  116.0507 C8H6N- 1 116.0506 0.89
  118.0297 C7H4NO- 1 118.0298 -1.56
  119.0374 C7H5NO- 1 119.0377 -1.96
  119.0613 C7H7N2- 1 119.0615 -1.37
  120.0454 C7H6NO- 1 120.0455 -0.45
  122.0611 C7H8NO- 1 122.0611 -0.06
  131.0377 C8H5NO- 1 131.0377 0.23
  132.0455 C8H6NO- 1 132.0455 0.03
  133.0534 C8H7NO- 1 133.0533 0.51
  133.0773 C8H9N2- 1 133.0771 1.27
  134.0611 C8H8NO- 1 134.0611 0.08
  135.0928 C8H11N2- 1 135.0928 -0.05
  136.0405 C7H6NO2- 1 136.0404 0.41
  148.0405 C8H6NO2- 1 148.0404 0.92
  149.0483 C8H7NO2- 1 149.0482 0.21
  159.0326 C9H5NO2- 1 159.0326 0.27
  159.0564 C9H7N2O- 1 159.0564 -0.15
  160.0404 C9H6NO2- 1 160.0404 0
  170.0044 C13N- 1 170.0036 4.72
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.0187 2258.8 1
  63.0115 2970 2
  65.0033 11697.6 10
  65.9985 67692.3 59
  66.035 15232.2 13
  76.0193 8965.3 7
  78.0349 5404.3 4
  79.0553 2958.5 2
  80.0142 12926.3 11
  80.0506 35244.6 30
  81.022 7034.9 6
  92.0506 103487.7 90
  94.0298 4574.8 4
  96.0455 56676 49
  102.0348 6766 5
  103.0428 130747.8 114
  104.0506 93288.1 81
  105.022 16746.2 14
  105.0583 5434.4 4
  106.0662 562881.7 493
  107.0375 4922 4
  107.0502 2969.5 2
  108.0455 9242.3 8
  116.0507 21606.8 18
  118.0297 3252.5 2
  119.0374 5347 4
  119.0613 14964.1 13
  120.0454 7777.8 6
  122.0611 949860.2 832
  131.0377 18556.9 16
  132.0455 110139.6 96
  133.0534 6622.4 5
  133.0773 3308.2 2
  134.0611 1140007.2 999
  135.0928 51630.1 45
  136.0405 4696.6 4
  148.0405 12033.9 10
  149.0483 13829 12
  159.0326 5082.1 4
  159.0564 7652.4 6
  160.0404 3465.5 3
  170.0044 2332.5 2
//