ACCESSION: MSBNK-LCSB-LU100305
RECORD_TITLE: AVE3295; LC-ESI-QFT; MS2; CE: 75; 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 9059
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9057
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 15250548.5
MS$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$SPLASH: splash10-0006-9450000000-f5565e6b835e91b6989d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.38
56.0495 C3H6N+ 1 56.0495 -0.09
65.0385 C5H5+ 2 65.0386 -1.06
75.0229 C6H3+ 2 75.0229 -0.27
77.0385 CH4FN3+ 2 77.0384 1.22
79.0541 CH6FN3+ 2 79.054 0.97
83.0291 C5H4F+ 1 83.0292 -0.77
89.0383 C2H4FN3+ 2 89.0384 -1.12
91.0542 C7H7+ 3 91.0542 -0.81
95.049 CH6FN3O+ 4 95.0489 0.56
102.0464 C8H6+ 4 102.0464 -0.37
105.0446 C6H5N2+ 3 105.0447 -1.21
105.0573 C7H7N+ 3 105.0573 0.07
106.065 C7H8N+ 3 106.0651 -1.12
108.0444 C6H6NO+ 2 108.0444 -0.16
109.0322 C6H4FN+ 3 109.0322 -0.49
110.016 C6H3FO+ 4 110.0162 -1.85
110.04 C6H5FN+ 3 110.0401 -0.59
117.0572 C8H7N+ 4 117.0573 -1.02
117.0697 C4H8FN3+ 4 117.0697 0.6
119.0491 C8H7O+ 5 119.0491 -0.18
119.0856 C9H11+ 4 119.0855 0.77
127.0425 C3H11O3S+ 4 127.0423 1.23
128.0494 C9H6N+ 4 128.0495 -0.87
129.0446 C8H5N2+ 3 129.0447 -0.94
129.0571 C9H7N+ 4 129.0573 -1.67
132.0443 C8H6NO+ 3 132.0444 -0.93
134.0599 C8H8NO+ 3 134.06 -0.99
134.0963 C9H12N+ 4 134.0964 -0.83
137.027 C7H4FNO+ 4 137.0271 -0.87
138.0349 C7H5FNO+ 4 138.035 -0.62
142.0523 C9H6N2+ 3 142.0525 -2.03
144.0443 C9H6NO+ 3 144.0444 -0.32
145.0524 C9H7NO+ 3 145.0522 1.6
146.0599 C9H8NO+ 3 146.06 -0.8
148.0215 C8H6NS+ 3 148.0215 -0.39
154.0535 C7H7FN2O+ 3 154.0537 -1.3
155.0376 C7H6FNO2+ 3 155.0377 -0.74
156.0445 C10H6NO+ 3 156.0444 0.94
156.0552 C9H6N3+ 5 156.0556 -2.5
160.0215 C9H6NS+ 3 160.0215 -0.39
160.0755 C10H10NO+ 3 160.0757 -1
161.0292 C9H7NS+ 3 161.0294 -0.84
161.0472 C9H7NO2+ 2 161.0471 0.22
166.0651 C12H8N+ 5 166.0651 -0.08
169.0535 C8H8FNO2+ 4 169.0534 0.93
170.0609 C8H9FNO2+ 4 170.0612 -1.58
174.0547 C10H8NO2+ 2 174.055 -1.54
176.0165 C9H6NOS+ 3 176.0165 0.19
177.0241 C9H7NOS+ 3 177.0243 -1.09
183.0604 C13H8F+ 3 183.0605 -0.5
190.0649 C14H8N+ 7 190.0651 -1.02
191.0728 C14H9N+ 7 191.073 -0.68
192.0113 C9H6NO2S+ 4 192.0114 -0.24
194.0602 C13H8NO+ 3 194.06 0.63
197.0635 C13H8FN+ 6 197.0635 -0.17
208.0557 C14H7FN+ 6 208.0557 -0.25
208.0755 C14H10NO+ 3 208.0757 -1.05
209.0633 C14H8FN+ 6 209.0635 -1.03
210.0217 C9H8NO3S+ 5 210.0219 -1.33
216.0681 C15H8N2+ 4 216.0682 -0.68
217.0759 C15H9N2+ 4 217.076 -0.72
218.0838 C15H10N2+ 4 218.0838 -0.41
221.0708 C14H9N2O+ 2 221.0709 -0.76
222.0713 C15H9FN+ 6 222.0714 -0.41
227.0595 C16H7N2+ 4 227.0604 -3.72
235.0667 C15H8FN2+ 5 235.0666 0.22
236.0743 C15H9FN2+ 5 236.0744 -0.66
237.0821 C15H10FN2+ 5 237.0823 -0.76
238.0661 C15H9FNO+ 7 238.0663 -0.71
244.063 C16H8N2O+ 3 244.0631 -0.5
245.0708 C16H9N2O+ 3 245.0709 -0.6
246.0783 C16H10N2O+ 3 246.0788 -1.87
247.0664 C16H8FN2+ 6 247.0666 -0.68
263.0615 C16H8FN2O+ 6 263.0615 0.1
264.0692 C16H9FN2O+ 6 264.0693 -0.52
265.077 C16H10FN2O+ 6 265.0772 -0.78
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0386 14994.3 1
56.0495 47816.2 4
65.0385 317745.8 31
75.0229 14406.3 1
77.0385 21320.8 2
79.0541 20696.3 2
83.0291 44570.4 4
89.0383 16052 1
91.0542 10019448 999
95.049 54824 5
102.0464 12406.3 1
105.0446 13040.2 1
105.0573 71343.8 7
106.065 59210.7 5
108.0444 13190.4 1
109.0322 87070.6 8
110.016 35861.5 3
110.04 249549.7 24
117.0572 62870 6
117.0697 94909.4 9
119.0491 40994.8 4
119.0856 17094.8 1
127.0425 12877.2 1
128.0494 1027523.4 102
129.0446 104190.5 10
129.0571 96714.8 9
132.0443 26628.6 2
134.0599 63528 6
134.0963 319057.5 31
137.027 48350.3 4
138.0349 742646.9 74
142.0523 15375.4 1
144.0443 107222.1 10
145.0524 16108.5 1
146.0599 789598.3 78
148.0215 38873.1 3
154.0535 24514.3 2
155.0376 461308.1 45
156.0445 17501.8 1
156.0552 28592.1 2
160.0215 96507.4 9
160.0755 105696.2 10
161.0292 59841.7 5
161.0472 16838.5 1
166.0651 14631.9 1
169.0535 17494.1 1
170.0609 24433.9 2
174.0547 23309.9 2
176.0165 14928.6 1
177.0241 10855.6 1
183.0604 34599.1 3
190.0649 138461.1 13
191.0728 20151.7 2
192.0113 27640.9 2
194.0602 12208.6 1
197.0635 13535.6 1
208.0557 11212.7 1
208.0755 13027.3 1
209.0633 145017.6 14
210.0217 14243.5 1
216.0681 432097.1 43
217.0759 424769.3 42
218.0838 25204.8 2
221.0708 12259.2 1
222.0713 17169.1 1
227.0595 16966.3 1
235.0667 49070.7 4
236.0743 1575962.5 157
237.0821 285613.4 28
238.0661 63114.4 6
244.063 16051.5 1
245.0708 76748.2 7
246.0783 19412.8 1
247.0664 190785 19
263.0615 26842.2 2
264.0692 1429252.1 142
265.077 1876522.5 187
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