ACCESSION: MSBNK-LCSB-LU100356
RECORD_TITLE: AVE3295; 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 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 4217
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4215
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.482 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 22656710.56836
MS$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$SPLASH: splash10-029l-0960000000-3754e0ef00f7ab21ffc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.28
61.9706 NOS- 1 61.9706 -0.58
63.9624 O2S- 1 63.9624 -0.13
64.0193 C4H2N- 1 64.0193 0.16
65.9984 C3NO- 1 65.9985 -1.6
77.9655 NO2S- 1 77.9655 0.16
79.9811 H2NO2S- 1 79.9812 -1.07
83.0303 C5H4F- 1 83.0303 0.33
84.0254 C4H3FN- 2 84.0255 -1.25
88.0192 C6H2N- 3 88.0193 -0.27
90.0349 C6H4N- 3 90.0349 0.26
95.0302 C6H4F- 1 95.0303 -0.66
108.0256 C6H3FN- 3 108.0255 0.49
109.0334 C6H4FN- 3 109.0333 0.7
110.0411 C6H5FN- 3 110.0412 -0.18
111.0251 C6H4FO- 3 111.0252 -0.87
116.0506 C8H6N- 4 116.0506 0
128.0506 C9H6N- 4 128.0506 0.12
135.0362 C7H4FN2- 3 135.0364 -1.21
138.9896 C6H2FNS- 1 138.9897 -0.78
141.0459 C9H5N2- 3 141.0458 0.43
143.0616 C9H7N2- 3 143.0615 0.9
144.0455 C9H6NO- 3 144.0455 -0.1
150.0233 C7H3FN2O- 3 150.0235 -1.13
163.0314 C8H4FN2O- 4 163.0313 0.42
166.0662 C12H8N- 5 166.0662 -0.11
172.0404 C10H6NO2- 2 172.0404 0.11
176.0508 C13H6N- 5 176.0506 1.37
177.0471 C9H6FN2O- 4 177.047 0.97
184.0567 C12H7FN- 6 184.0568 -0.4
190.0663 C14H8N- 6 190.0662 0.23
191.0617 C13H7N2- 3 191.0615 1.14
208.0567 C14H7FN- 6 208.0568 -0.29
209.0521 C13H6FN2- 4 209.052 0.32
210.0724 C14H9FN- 6 210.0725 -0.12
215.0615 C15H7N2- 4 215.0615 0.19
217.0772 C15H9N2- 4 217.0771 0.28
222.0601 C14H7FN2- 5 222.0599 0.9
233.0519 C15H6FN2- 4 233.052 -0.7
235.0677 C15H8FN2- 5 235.0677 0.04
239.0625 C14H8FN2O- 5 239.0626 -0.6
263.0621 C13H13NO3S- 6 263.0622 -0.07
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
50.0036 11337.1 9
61.9706 15333.5 12
63.9624 69628 58
64.0193 33133.5 27
65.9984 3146 2
77.9655 5671.2 4
79.9811 3959.8 3
83.0303 2927.1 2
84.0254 9545.1 8
88.0192 10335.6 8
90.0349 105415.8 88
95.0302 5589.2 4
108.0256 96102.9 81
109.0334 9913.5 8
110.0411 765385.7 645
111.0251 6938.2 5
116.0506 52827 44
128.0506 220629.4 186
135.0362 10473.3 8
138.9896 14052.4 11
141.0459 27744.8 23
143.0616 33725.3 28
144.0455 781832.6 659
150.0233 3426.1 2
163.0314 262622.8 221
166.0662 257217.7 216
172.0404 18628.8 15
176.0508 3430.9 2
177.0471 27883.4 23
184.0567 34671.9 29
190.0663 40050 33
191.0617 13073.6 11
208.0567 66311.1 55
209.0521 12131.6 10
210.0724 37991.6 32
215.0615 584383.2 492
217.0772 21214.1 17
222.0601 7739.9 6
233.0519 28049.9 23
235.0677 1184914.8 999
239.0625 22184.1 18
263.0621 9996.7 8
//
