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MassBank Record: MSBNK-LCSB-LU050954

SAR115740; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU050954
RECORD_TITLE: SAR115740; LC-ESI-QFT; MS2; CE: 60; 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 509
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 5038
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5036
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: SAR115740
CH$NAME: 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(1H-indol-5-yl)indole-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H17F2N3O
CH$EXACT_MASS: 401.1340
CH$SMILES: FC1=CC=C2N(CC3=CC(F)=CC=C3)C(=CC2=C1)C(=O)NC1=CC=C2NC=CC2=C1
CH$IUPAC: InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)
CH$LINK: PUBCHEM CID:53316382
CH$LINK: INCHIKEY OCSHTBUKRNOLMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29786997

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.334 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 292.0981
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7040764.962891
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$SPLASH: splash10-0a6s-4900000000-f27be3686ef94e6fbee0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.024 C6H3- 2 75.024 -0.04
  93.0345 C6H5O- 3 93.0346 -0.54
  95.0302 C6H4F- 3 95.0303 -0.13
  114.035 C8H4N- 2 114.0349 0.43
  126.0349 C9H4N- 2 126.0349 -0.21
  129.0458 C8H5N2- 2 129.0458 0.02
  130.0536 C8H6N2- 2 130.0536 -0.3
  131.0377 C8H5NO- 1 131.0377 0.12
  134.0413 C8H5FN- 2 134.0412 0.74
  139.0201 C10H3O- 2 139.0189 8.17
  144.0454 C9H6NO- 1 144.0455 -0.68
  146.0411 C9H5FN- 2 146.0412 -0.13
  157.0407 C9H5N2O- 1 157.0407 -0.48
  159.0364 C9H4FN2- 2 159.0364 0.02
  170.041 C11H5FN- 2 170.0412 -1.16
  190.0307 C13H4NO- 1 190.0298 4.6
  220.057 C15H7FN- 2 220.0568 1
  221.0645 C15H8FN- 2 221.0646 -0.59
  222.0723 C15H9FN- 2 222.0725 -0.71
  239.0553 C15H7F2N- 1 239.0552 0.53
  240.0631 C15H8F2N- 1 240.063 0.28
  241.071 C15H9F2N- 1 241.0709 0.73
  242.0788 C15H10F2N- 1 242.0787 0.42
  247.0674 C16H8FN2- 2 247.0677 -1.17
  290.0736 C17H9FN3O- 3 290.0735 0.16
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  75.024 334979.9 239
  93.0345 21385.2 15
  95.0302 808594.9 577
  114.035 7498.2 5
  126.0349 553222.7 395
  129.0458 114241.7 81
  130.0536 56480 40
  131.0377 4455.2 3
  134.0413 14321.7 10
  139.0201 39051.9 27
  144.0454 2320.6 1
  146.0411 369296.8 263
  157.0407 1397686.1 999
  159.0364 4098.8 2
  170.041 2787.5 1
  190.0307 16405.1 11
  220.057 14633.3 10
  221.0645 10726.7 7
  222.0723 25470.8 18
  239.0553 7337.4 5
  240.0631 32177.5 22
  241.071 8613 6
  242.0788 56018.5 40
  247.0674 3908.5 2
  290.0736 26933.9 19
//

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