ACCESSION: MSBNK-LCSB-LU100301
RECORD_TITLE: AVE3295; 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 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 9081
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9077
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.503 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18433232.53125
MS$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$SPLASH: splash10-01ot-0009600000-7ad4789bab046ed7323f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 3 91.0542 -0.55
119.0855 C9H11+ 4 119.0855 -0.64
128.0446 C4H6N3O2+ 1 128.0455 -6.63
129.0585 C6H8FNO+ 4 129.0584 0.83
137.0283 C7H4FNO+ 3 137.0271 8.26
154.055 C7H7FN2O+ 4 154.0537 8.5
210.0217 C9H8NO3S+ 4 210.0219 -1.04
265.0765 C13H15NO3S+ 5 265.0767 -0.8
329.0389 C16H10FN2O3S+ 9 329.0391 -0.66
346.0653 C16H13FN3O3S+ 9 346.0656 -0.91
464.1438 C25H23FN3O3S+ 1 464.1439 -0.23
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
91.0542 246214.4 27
119.0855 928088.1 105
128.0446 10204.1 1
129.0585 28098.2 3
137.0283 10133.1 1
154.055 11787.1 1
210.0217 54901.6 6
265.0765 75940.2 8
329.0389 1608417.5 182
346.0653 8790979 999
464.1438 7300325 829
//
