ACCESSION: MSBNK-LCSB-LU100354
RECORD_TITLE: AVE3295; LC-ESI-QFT; MS2; CE: 60; 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 4218
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4217
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 24890556.34424
MS$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$SPLASH: splash10-002u-0970000000-eac85d228a318eb19846
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.65
63.9625 O2S- 1 63.9624 0.11
64.0192 C4H2N- 1 64.0193 -0.79
65.9985 C3NO- 1 65.9985 -0.68
77.0146 C4HN2- 2 77.0145 0.39
77.9655 NO2S- 1 77.9655 -0.13
79.9574 O3S- 1 79.9574 0.06
79.9812 H2NO2S- 1 79.9812 0.74
84.0255 C4H3FN- 2 84.0255 0.47
90.035 C6H4N- 3 90.0349 0.6
95.0304 C6H4F- 1 95.0303 1.99
103.0061 C6HNO- 2 103.0064 -2.73
108.0255 C6H3FN- 3 108.0255 0.28
109.0333 C6H4FN- 3 109.0333 -0.07
110.0411 C6H5FN- 3 110.0412 -0.04
111.0251 C6H4FO- 3 111.0252 -0.87
116.0508 C8H6N- 4 116.0506 1.71
128.0506 C9H6N- 4 128.0506 0.12
135.0366 C7H4FN2- 3 135.0364 1.5
135.9864 C6H2NOS- 2 135.9863 0.83
137.0155 C6H2FN2O- 3 137.0157 -1.3
138.9898 C6H2FNS- 1 138.9897 0.54
141.0457 C9H5N2- 3 141.0458 -0.98
143.0613 C9H7N2- 3 143.0615 -1.24
144.0455 C9H6NO- 3 144.0455 -0.21
146.0612 C9H8NO- 3 146.0611 0.15
150.0234 C7H3FN2O- 3 150.0235 -0.32
151.0313 C7H4FN2O- 4 151.0313 0
152.0516 C8H7FNO- 5 152.0517 -0.8
154.0308 C7H5FNO2- 3 154.031 -1.09
155.9925 C6H3FNOS- 2 155.9925 -0.02
163.0314 C8H4FN2O- 4 163.0313 0.33
166.0662 C12H8N- 5 166.0662 -0.11
172.0405 C10H6NO2- 2 172.0404 0.46
175.0098 C9H5NOS- 3 175.0097 0.1
176.0506 C13H6N- 5 176.0506 0.07
177.0472 C9H6FN2O- 4 177.047 1.06
190.0663 C14H8N- 6 190.0662 0.23
191.0621 C7H13NO3S- 4 191.0622 -0.24
192.0125 C9H6NO2S- 4 192.0125 0.2
197.0644 C10H13O2S- 6 197.0642 1.02
208.0567 C14H7FN- 6 208.0568 -0.65
210.0725 C14H9FN- 6 210.0725 0.03
215.0615 C15H7N2- 4 215.0615 0.34
217.0771 C15H9N2- 4 217.0771 -0.21
218.0724 C14H8N3- 6 218.0724 0.02
221.0647 C15H8FN- 7 221.0646 0.33
222.0598 C14H7FN2- 4 222.0599 -0.47
225.0598 C14H8FNO- 7 225.0595 1.14
230.0723 C15H8N3- 6 230.0724 -0.48
234.0594 C12H12NO2S- 5 234.0594 0
235.0677 C15H8FN2- 5 235.0677 -0.09
237.0833 C15H10FN2- 5 237.0834 -0.14
239.0628 C14H8FN2O- 5 239.0626 0.74
241.0778 C11H15NO3S- 5 241.0778 -0.15
242.0866 C14H11FN2O- 5 242.0861 2.15
253.0784 C15H10FN2O- 5 253.0783 0.53
258.0673 C16H8N3O- 5 258.0673 0.19
259.0511 C16H7N2O2- 4 259.0513 -0.78
263.0625 C16H8FN2O- 6 263.0626 -0.28
272.0194 C14H7FNO2S- 4 272.0187 2.4
299.0302 C23H4F- 6 299.0303 -0.07
301.0449 C15H10FN2O2S- 7 301.0453 -1.13
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
61.9706 12272.5 3
63.9625 59110.7 18
64.0192 19080.2 6
65.9985 5826.1 1
77.0146 11552 3
77.9655 4906.4 1
79.9574 7497.7 2
79.9812 18356.8 5
84.0255 38853.8 12
90.035 18647.7 5
95.0304 5680.4 1
103.0061 7711.8 2
108.0255 22502.1 7
109.0333 36341.6 11
110.0411 777199.3 245
111.0251 22290.4 7
116.0508 11262.7 3
128.0506 1827095.4 576
135.0366 5909.5 1
135.9864 7629.1 2
137.0155 3420.8 1
138.9898 12387.7 3
141.0457 4850.7 1
143.0613 21632.3 6
144.0455 1634811.2 515
146.0612 32885.1 10
150.0234 43927.6 13
151.0313 7508 2
152.0516 10239 3
154.0308 4950 1
155.9925 4698 1
163.0314 285387.3 90
166.0662 363916.3 114
172.0405 139607.5 44
175.0098 4038.8 1
176.0506 3274 1
177.0472 39627.2 12
190.0663 42020.5 13
191.0621 55426.8 17
192.0125 172949.5 54
197.0644 3694.3 1
208.0567 26895.4 8
210.0725 189035.5 59
215.0615 205508.3 64
217.0771 694618.4 219
218.0724 15965.2 5
221.0647 12599.6 3
222.0598 48896.5 15
225.0598 18914.1 5
230.0723 31548.7 9
234.0594 4725.6 1
235.0677 3166688.2 999
237.0833 233632.2 73
239.0628 40675.2 12
241.0778 4239.5 1
242.0866 10217.2 3
253.0784 21896.5 6
258.0673 42591.5 13
259.0511 4393.9 1
263.0625 35842.6 11
272.0194 5300.9 1
299.0302 4915.6 1
301.0449 5325.9 1
//
