ACCESSION: MSBNK-LCSB-LU100303
RECORD_TITLE: AVE3295; 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 1003
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9067
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: AVE3295
CH$NAME: 5-Fluoro-N-[(1S)-1-phenylpropyl]-2-[(quinolin-8-ylsulfonyl)amino]benzamide
CH$NAME: 5-fluoro-N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H22FN3O3S
CH$EXACT_MASS: 463.1366
CH$SMILES: CC[C@H](NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1
CH$IUPAC: InChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)/t21-/m0/s1
CH$LINK: PUBCHEM
CID:9981849
CH$LINK: INCHIKEY
VYUUPUMKBLIKJV-NRFANRHFSA-N
CH$LINK: CHEMSPIDER
8157439
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 17.503 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 464.1439
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17272407.5
MS$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$SPLASH: splash10-014l-7290000000-026980ef314bbdd7d65e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 FH4N3+ 2 65.0384 1.08
91.0541 C7H7+ 3 91.0542 -0.97
105.0573 C7H7N+ 3 105.0573 0.07
106.065 C7H8N+ 3 106.0651 -1.26
119.0854 C9H11+ 4 119.0855 -0.7
128.0493 C9H6N+ 4 128.0495 -1.11
129.0574 C9H7N+ 4 129.0573 0.81
134.0963 C9H12N+ 4 134.0964 -1.06
137.0271 C7H4FNO+ 4 137.0271 -0.09
138.0349 C7H5FNO+ 4 138.035 -0.84
144.0444 C9H6NO+ 3 144.0444 -0.11
146.0599 C9H8NO+ 3 146.06 -0.9
154.0535 C7H7FN2O+ 3 154.0537 -1.1
155.0376 C7H6FNO2+ 3 155.0377 -0.94
156.0444 C10H6NO+ 3 156.0444 0.35
156.0552 C9H6N3+ 5 156.0556 -2.7
160.0214 C9H6NS+ 3 160.0215 -0.87
160.0754 C10H10NO+ 3 160.0757 -1.95
161.0292 C9H7NS+ 3 161.0294 -0.93
170.061 C8H9FNO2+ 4 170.0612 -1.22
174.0551 C10H8NO2+ 2 174.055 1.01
177.0241 C9H7NOS+ 3 177.0243 -1.01
192.0112 C9H6NO2S+ 4 192.0114 -1.11
194.027 C9H8NO2S+ 4 194.027 -0.03
210.0218 C9H8NO3S+ 4 210.0219 -0.75
217.0759 C15H9N2+ 4 217.076 -0.79
224.0373 C10H10NO3S+ 5 224.0376 -1.15
236.0745 C15H9FN2+ 5 236.0744 0.31
237.0824 C15H10FN2+ 5 237.0823 0.66
243.0926 C14H12FN2O+ 6 243.0928 -0.74
264.0693 C16H9FN2O+ 6 264.0693 -0.17
265.0769 C13H15NO3S+ 6 265.0767 0.58
329.0388 C16H10FN2O3S+ 9 329.0391 -0.75
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0384 55120.3 5
91.0541 8969221 914
105.0573 14405.4 1
106.065 63106.7 6
119.0854 775992.4 79
128.0493 218629.5 22
129.0574 13542.2 1
134.0963 373890.1 38
137.0271 13320.3 1
138.0349 469177.4 47
144.0444 26132.3 2
146.0599 324558.8 33
154.0535 257620.3 26
155.0376 101669.5 10
156.0444 10430.5 1
156.0552 11414.1 1
160.0214 101590.6 10
160.0754 37092.4 3
161.0292 78119.1 7
170.061 15763.2 1
174.0551 15583 1
177.0241 17953.2 1
192.0112 213718.2 21
194.027 18867.3 1
210.0218 499269 50
217.0759 16350.4 1
224.0373 15984.1 1
236.0745 30770.9 3
237.0824 53853 5
243.0926 32682.3 3
264.0693 156053.2 15
265.0769 9797871 999
329.0388 237043.8 24
//
