ACCESSION: MSBNK-LCSB-LU050956
RECORD_TITLE: SAR115740; LC-ESI-QFT; MS2; CE: 90; 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 5063
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5061
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7002181.707031
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-8900000000-04439797ca5ca824416e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0241 C6H3- 3 75.024 0.57
95.0303 C6H4F- 3 95.0303 0.44
114.0349 C8H4N- 2 114.0349 -0.1
120.0254 C7H3FN- 2 120.0255 -0.73
126.035 C9H4N- 2 126.0349 0.28
129.0459 C8H5N2- 2 129.0458 0.73
130.0538 C8H6N2- 2 130.0536 1.22
131.0378 C8H5NO- 1 131.0377 1.17
134.0412 C8H5FN- 2 134.0412 0.17
139.02 C10H3O- 2 139.0189 7.95
146.0412 C9H5FN- 2 146.0412 0.4
157.0408 C9H5N2O- 1 157.0407 0.1
159.0364 C9H4FN2- 2 159.0364 -0.07
170.0408 C11H5FN- 2 170.0412 -1.96
220.0569 C15H7FN- 2 220.0568 0.3
221.0646 C15H8FN- 2 221.0646 -0.24
222.0725 C15H9FN- 2 222.0725 0.18
240.0625 C15H8F2N- 1 240.063 -2.01
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
75.0241 716729.9 999
95.0303 134269.1 187
114.0349 21331.3 29
120.0254 2204.3 3
126.035 527541.2 735
129.0459 54988.6 76
130.0538 16655.3 23
131.0378 3385.6 4
134.0412 18941.1 26
139.02 3752.2 5
146.0412 12276 17
157.0408 189065.1 263
159.0364 2987.3 4
170.0408 7804.8 10
220.0569 9012.8 12
221.0646 3973.9 5
222.0725 3022.8 4
240.0625 3326.1 4
//
