ACCESSION: MSBNK-LCSB-LU050952
RECORD_TITLE: SAR115740; LC-ESI-QFT; MS2; CE: 30; 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 5072
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5070
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7760928.861328
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: splash10-0a4j-1900000000-a662844dcd9ae0eba897
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0241 C6H3- 3 75.024 0.77
93.0346 C6H5O- 3 93.0346 0.53
95.0303 C6H4F- 3 95.0303 0.19
126.0349 C9H4N- 2 126.0349 -0.27
129.0461 C8H5N2- 2 129.0458 2.39
131.0615 C8H7N2- 2 131.0615 -0.16
134.0412 C8H5FN- 2 134.0412 0.52
139.0202 C10H3O- 2 139.0189 8.72
146.0412 C9H5FN- 2 146.0412 0.19
157.0407 C9H5N2O- 1 157.0407 -0.29
177.047 C9H6FN2O- 2 177.047 0.2
190.031 C13H4NO- 1 190.0298 6.28
222.0725 C15H9FN- 2 222.0725 0.25
240.0629 C15H8F2N- 1 240.063 -0.42
242.0788 C15H10F2N- 1 242.0787 0.36
268.0577 C16H8F2NO- 2 268.0579 -0.81
290.0733 C17H9FN3O- 3 290.0735 -0.79
400.1266 C24H16F2N3O- 1 400.1267 -0.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
75.0241 18519 5
93.0346 20635.1 6
95.0303 840731.1 246
126.0349 24925.7 7
129.0461 3554.4 1
131.0615 5230.6 1
134.0412 17001.4 4
139.0202 36705.3 10
146.0412 1113698.9 327
157.0407 3400750.8 999
177.047 21099.9 6
190.031 49903.8 14
222.0725 22674.1 6
240.0629 22122 6
242.0788 229024 67
268.0577 28545.3 8
290.0733 21169.2 6
400.1266 269367.3 79
//
