ACCESSION: MSBNK-LCSB-LU050955
RECORD_TITLE: SAR115740; LC-ESI-QFT; MS2; CE: 75; 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 5071
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5068
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6330161.236328
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: splash10-004i-6900000000-fb3e733d02c0514fa60e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.024 C6H3- 3 75.024 0.26
93.0347 C6H5O- 2 93.0346 0.77
95.0303 C6H4F- 3 95.0303 0.11
114.0349 C8H4N- 2 114.0349 -0.24
120.0254 C7H3FN- 2 120.0255 -1.04
126.0349 C9H4N- 2 126.0349 -0.03
129.0458 C8H5N2- 2 129.0458 0.14
130.0536 C8H6N2- 2 130.0536 -0.3
131.0378 C8H5NO- 1 131.0377 0.7
134.0412 C8H5FN- 2 134.0412 0.52
139.0201 C10H3O- 2 139.0189 8.17
144.0457 C9H6NO- 1 144.0455 1.76
146.0412 C9H5FN- 2 146.0412 0.29
157.0407 C9H5N2O- 1 157.0407 -0.19
159.0367 C9H4FN2- 2 159.0364 1.94
170.0411 C11H5FN- 2 170.0412 -0.35
190.0309 C13H4NO- 1 190.0298 5.4
220.0567 C15H7FN- 2 220.0568 -0.25
221.0646 C15H8FN- 2 221.0646 -0.31
222.073 C15H9FN- 2 222.0725 2.31
239.0561 C15H7F2N- 1 239.0552 3.66
240.0631 C15H8F2N- 1 240.063 0.47
241.0708 C15H9F2N- 1 241.0709 -0.22
242.0783 C15H10F2N- 1 242.0787 -1.47
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
75.024 617995.4 947
93.0347 8247.5 12
95.0303 400165.5 613
114.0349 14872.4 22
120.0254 4285.2 6
126.0349 651680.8 999
129.0458 107913 165
130.0536 42687.6 65
131.0378 5222.6 8
134.0412 15571.5 23
139.0201 17965.5 27
144.0457 2679.8 4
146.0412 82265.4 126
157.0407 578764 887
159.0367 3496.4 5
170.0411 2879.8 4
190.0309 3540.1 5
220.0567 13534.5 20
221.0646 8363.8 12
222.073 15433.6 23
239.0561 2089.2 3
240.0631 13114.4 20
241.0708 3841.4 5
242.0783 11309.4 17
//
