ACCESSION: MSBNK-LCSB-LU050953
RECORD_TITLE: SAR115740; 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 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 5069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5067
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 6393232.724609
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-3900000000-29d8716bb4a941b3305f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.024 C6H3- 2 75.024 0.06
93.0346 C6H5O- 3 93.0346 0.2
95.0303 C6H4F- 3 95.0303 0.11
114.035 C8H4N- 2 114.0349 0.7
126.0349 C9H4N- 2 126.0349 -0.03
129.0458 C8H5N2- 2 129.0458 -0.33
130.0538 C8H6N2- 2 130.0536 1.1
131.0615 C8H7N2- 2 131.0615 0.19
134.0411 C8H5FN- 2 134.0412 -0.51
139.0201 C10H3O- 2 139.0189 8.17
146.0411 C9H5FN- 2 146.0412 -0.02
157.0407 C9H5N2O- 1 157.0407 -0.48
190.031 C13H4NO- 1 190.0298 6.12
220.0571 C15H7FN- 2 220.0568 1.55
222.0725 C15H9FN- 2 222.0725 0.12
240.063 C15H8F2N- 1 240.063 -0.23
241.0704 C15H9F2N- 1 241.0709 -1.8
242.0787 C15H10F2N- 1 242.0787 0.23
247.0673 C16H8FN2- 2 247.0677 -1.79
268.0578 C16H8F2NO- 2 268.0579 -0.36
290.0735 C17H9FN3O- 3 290.0735 0.06
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
75.024 113039.9 50
93.0346 29983.1 13
95.0303 1156837.5 515
114.035 2826.4 1
126.0349 230492.2 102
129.0458 36819.2 16
130.0538 30453.4 13
131.0615 4278.3 1
134.0411 16042 7
139.0201 54275 24
146.0411 887976.1 396
157.0407 2240061 999
190.031 37938.5 16
220.0571 3995.8 1
222.0725 27017.2 12
240.063 37146.4 16
241.0704 2802.1 1
242.0787 131641.3 58
247.0673 5042.4 2
268.0578 7162.9 3
290.0735 49411.2 22
//
