ACCESSION: MSBNK-LCSB-LU100302
RECORD_TITLE: AVE3295; LC-ESI-QFT; MS2; CE: 30; 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 9087
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9082
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 17401149.25
MS$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$SPLASH: splash10-016u-6498000000-291f6b1c20e4ebb0da58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 FH4N3+ 2 65.0384 0.73
91.0542 C7H7+ 3 91.0542 -0.72
106.065 C7H8N+ 3 106.0651 -1.55
119.0855 C9H11+ 4 119.0855 -0.51
129.0583 C6H8FNO+ 4 129.0584 -1.42
134.0963 C9H12N+ 4 134.0964 -0.94
138.0349 C7H5FNO+ 4 138.035 -0.84
154.0535 C7H7FN2O+ 3 154.0537 -1.01
160.0215 C9H6NS+ 3 160.0215 -0.11
161.0292 C9H7NS+ 3 161.0294 -0.84
192.0112 C9H6NO2S+ 4 192.0114 -1.03
210.0218 C9H8NO3S+ 4 210.0219 -0.75
224.0373 C10H10NO3S+ 5 224.0376 -1.22
236.0745 C15H9FN2+ 5 236.0744 0.5
243.0926 C14H12FN2O+ 6 243.0928 -0.87
264.0692 C16H9FN2O+ 6 264.0693 -0.63
265.077 C16H10FN2O+ 6 265.0772 -0.78
272.1323 C16H17FN2O+ 5 272.1319 1.23
329.0388 C16H10FN2O3S+ 9 329.0391 -0.84
346.0654 C16H13FN3O3S+ 9 346.0656 -0.56
464.1438 C25H23FN3O3S+ 1 464.1439 -0.1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0384 11094.9 1
91.0542 4902559.5 797
106.065 12783.8 2
119.0855 2881400.8 468
129.0583 13839.3 2
134.0963 166386.5 27
138.0349 49218.4 8
154.0535 144910 23
160.0215 28462.6 4
161.0292 19909.7 3
192.0112 68769.6 11
210.0218 586252.4 95
224.0373 8908.2 1
236.0745 6155.9 1
243.0926 109369.2 17
264.0692 37308.7 6
265.077 6138782 999
272.1323 17026.6 2
329.0388 5752429.5 936
346.0654 1030646.9 167
464.1438 13289 2
//
