ACCESSION: MSBNK-LCSB-LU100352
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 4237
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4236
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.482 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 462.1292
MS$FOCUSED_ION: PRECURSOR_M/Z 462.1293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27393095.22217
MS$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$SPLASH: splash10-03di-0140900000-ca9054654ae01a567df8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -1.44
77.0146 C4HN2- 2 77.0145 0.98
79.9811 H2NO2S- 1 79.9812 -0.4
110.0411 C6H5FN- 3 110.0412 -0.04
128.0505 C9H6N- 4 128.0506 -0.23
144.0455 C9H6NO- 3 144.0455 0
150.0234 C7H3FN2O- 3 150.0235 -0.32
163.0312 C8H4FN2O- 4 163.0313 -0.61
166.0662 C12H8N- 5 166.0662 0.08
191.0618 C13H7N2- 3 191.0615 1.62
192.0125 C9H6NO2S- 4 192.0125 0.35
193.0203 C9H7NO2S- 4 193.0203 0.13
210.0724 C14H9FN- 6 210.0725 -0.04
215.0614 C15H7N2- 4 215.0615 -0.16
217.0771 C15H9N2- 4 217.0771 -0.21
235.0677 C15H8FN2- 5 235.0677 -0.03
237.0833 C15H10FN2- 5 237.0834 -0.01
239.0626 C14H8FN2O- 5 239.0626 -0.02
253.0786 C15H10FN2O- 5 253.0783 1.49
258.0671 C16H8N3O- 6 258.0673 -0.76
259.0751 C16H9N3O- 5 259.0751 -0.22
263.0627 C16H8FN2O- 6 263.0626 0.18
269.1095 C16H14FN2O- 6 269.1096 -0.34
271.1255 C16H16FN2O- 5 271.1252 0.92
299.0304 C23H4F- 6 299.0303 0.54
301.0452 C15H10FN2O2S- 7 301.0453 -0.22
378.1613 C25H20N3O- 2 378.1612 0.32
398.1673 C25H21FN3O- 1 398.1674 -0.3
462.1293 C25H21FN3O3S- 1 462.1293 0.01
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
63.9624 19388.1 1
77.0146 11961.9 1
79.9811 22967.9 2
110.0411 13818.2 1
128.0505 77382.4 7
144.0455 303136.7 28
150.0234 12915.1 1
163.0312 21202.9 1
166.0662 136682.7 12
191.0618 19654.5 1
192.0125 960181.6 90
193.0203 169273.7 15
210.0724 37162.3 3
215.0614 83149.3 7
217.0771 1569018.6 147
235.0677 1195359.5 112
237.0833 994549.6 93
239.0626 37842 3
253.0786 24775.3 2
258.0671 112520.7 10
259.0751 535019.4 50
263.0627 27458.3 2
269.1095 42613.8 4
271.1255 79000.3 7
299.0304 16964.1 1
301.0452 172505.8 16
378.1613 79460 7
398.1673 382058.1 35
462.1293 10617721 999
//
