ACCESSION: MSBNK-LCSB-LU050901
RECORD_TITLE: SAR115740; LC-ESI-QFT; MS2; CE: 15; 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 9642
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9639
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 18.363 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 402.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8030098.96875
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: splash10-0udl-0480900000-cba96fc66b8f52835c62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0604 C8H7N2+ 2 131.0604 -0.06
133.0758 C8H9N2+ 2 133.076 -1.85
136.0557 C8H7FN+ 2 136.0557 0.07
148.0556 C9H7FN+ 2 148.0557 -0.66
159.0553 C9H7N2O+ 1 159.0553 0.01
162.0349 C9H5FNO+ 2 162.035 -0.38
171.0552 C10H7N2O+ 1 171.0553 -0.59
239.0979 C15H12FN2+ 2 239.0979 -0.16
241.1135 C15H14FN2+ 2 241.1136 -0.18
242.0771 C15H10F2N+ 1 242.0776 -2.03
244.0932 C15H12F2N+ 1 244.0932 -0.03
267.0928 C16H12FN2O+ 2 267.0928 -0.07
270.0723 C16H10F2NO+ 2 270.0725 -0.62
293.096 C17H12FN3O+ 3 293.0959 0.27
374.1472 C23H18F2N3+ 1 374.1463 2.31
402.1414 C24H18F2N3O+ 1 402.1412 0.47
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
131.0604 70959.1 22
133.0758 13150.4 4
136.0557 658339.5 213
148.0556 20505.4 6
159.0553 352481.1 114
162.0349 239629.1 77
171.0552 25357 8
239.0979 24489.8 7
241.1135 84140.8 27
242.0771 3402.5 1
244.0932 2587187 837
267.0928 266283.8 86
270.0723 27550.5 8
293.096 45031.8 14
374.1472 4885.1 1
402.1414 3087594.2 999
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