ACCESSION: MSBNK-LCSB-LU100353
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 4228
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4226
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.482 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 23372476.36475
MS$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$SPLASH: splash10-000l-0690000000-9abed2635879129cc138
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9707 NOS- 1 61.9706 1.27
63.9624 O2S- 1 63.9624 -0.43
64.0193 C4H2N- 1 64.0193 0.52
65.9986 C3NO- 1 65.9985 1.63
77.0145 C4HN2- 1 77.0145 -0.21
79.9575 O3S- 1 79.9574 1.11
79.9812 H2NO2S- 1 79.9812 -0.12
84.0255 C4H3FN- 2 84.0255 0.47
90.0349 C6H4N- 3 90.0349 0.18
108.0256 C6H3FN- 3 108.0255 0.63
109.0335 C6H4FN- 3 109.0333 1.26
110.0411 C6H5FN- 3 110.0412 -0.11
111.0252 C6H4FO- 3 111.0252 0.58
128.0506 C9H6N- 4 128.0506 0
135.9863 C6H2NOS- 2 135.9863 0.49
137.0156 C6H2FN2O- 3 137.0157 -0.19
138.9901 C6H2FNS- 1 138.9897 2.4
143.0616 C9H7N2- 3 143.0615 0.9
144.0455 C9H6NO- 3 144.0455 -0.21
146.0611 C9H8NO- 3 146.0611 -0.06
150.0234 C7H3FN2O- 3 150.0235 -0.42
151.0313 C7H4FN2O- 4 151.0313 -0.1
155.9925 C6H3FNOS- 2 155.9925 -0.12
160.077 C10H10NO- 3 160.0768 1.54
163.0313 C8H4FN2O- 4 163.0313 0.14
166.0662 C12H8N- 5 166.0662 -0.2
172.0404 C10H6NO2- 2 172.0404 0.19
172.9955 C6H4FNO2S- 2 172.9952 1.4
175.0097 C9H5NOS- 3 175.0097 -0.33
177.047 C9H6FN2O- 4 177.047 0.03
190.0662 C14H8N- 6 190.0662 -0.09
191.0621 C7H13NO3S- 4 191.0622 -0.08
192.0125 C9H6NO2S- 4 192.0125 0.28
193.0203 C9H7NO2S- 4 193.0203 0.05
197.0641 C10H13O2S- 6 197.0642 -0.14
210.0724 C14H9FN- 6 210.0725 -0.19
215.0615 C15H7N2- 4 215.0615 0.34
217.077 C15H9N2- 4 217.0771 -0.42
218.0719 C14H8N3- 6 218.0724 -2.22
221.0649 C15H8FN- 7 221.0646 1.16
222.06 C14H7FN2- 5 222.0599 0.35
225.06 C14H8FNO- 7 225.0595 2.02
230.0724 C15H8N3- 7 230.0724 0.18
234.0593 C12H12NO2S- 5 234.0594 -0.52
235.0677 C15H8FN2- 5 235.0677 -0.09
237.0833 C15H10FN2- 5 237.0834 -0.14
239.0627 C14H8FN2O- 5 239.0626 0.49
241.078 C11H15NO3S- 6 241.0778 0.86
242.086 C14H11FN2O- 5 242.0861 -0.37
253.0783 C15H10FN2O- 5 253.0783 0.23
258.0672 C16H8N3O- 5 258.0673 -0.29
259.0512 C16H7N2O2- 3 259.0513 -0.43
259.0749 C16H9N3O- 6 259.0751 -0.69
263.0624 C13H13NO3S- 6 263.0622 0.86
269.1098 C16H14FN2O- 5 269.1096 1.02
271.1253 C16H16FN2O- 6 271.1252 0.24
300.0365 C18H8N2OS- 5 300.0363 0.78
301.0451 C15H10FN2O2S- 7 301.0453 -0.63
378.1614 C25H20N3O- 2 378.1612 0.48
398.1681 C25H21FN3O- 1 398.1674 1.69
462.1293 C25H21FN3O3S- 1 462.1293 0.01
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
61.9707 9694.6 2
63.9624 46476.6 13
64.0193 12168.1 3
65.9986 3902.6 1
77.0145 35159.4 10
79.9575 10408.1 3
79.9812 31940.6 9
84.0255 48952.9 14
90.0349 5283.1 1
108.0256 10200.4 2
109.0335 17409.9 5
110.0411 323483.1 94
111.0252 7850.8 2
128.0506 1219814.8 356
135.9863 4538.6 1
137.0156 3761.9 1
138.9901 4265.3 1
143.0616 11204.5 3
144.0455 1839620.8 537
146.0611 26901.9 7
150.0234 63508.7 18
151.0313 4932.8 1
155.9925 7318.7 2
160.077 6446.6 1
163.0313 209269.8 61
166.0662 311075.7 90
172.0404 74386.4 21
172.9955 12486 3
175.0097 23240.6 6
177.047 16162.4 4
190.0662 37289.7 10
191.0621 75152.9 21
192.0125 1514122 442
193.0203 36101 10
197.0641 4119.8 1
210.0724 205534.1 60
215.0615 222641.2 65
217.077 1895579.4 554
218.0719 23277.6 6
221.0649 10343.4 3
222.06 31192.2 9
225.06 20270.9 5
230.0724 12254.2 3
234.0593 4094.9 1
235.0677 3416489.5 999
237.0833 1109476.6 324
239.0627 54330.4 15
241.078 71236.5 20
242.086 17306.2 5
253.0783 73018.6 21
258.0672 187123 54
259.0512 8287.2 2
259.0749 138259.2 40
263.0624 51307.1 15
269.1098 18164.7 5
271.1253 157133.5 45
300.0365 24604.5 7
301.0451 98193.1 28
378.1614 7169.3 2
398.1681 12365.5 3
462.1293 278855.9 81
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