ACCESSION: MSBNK-LCSB-LU100306
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 9056
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9054
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.503 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18559241.5
MS$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$SPLASH: splash10-0006-9440000000-86503f2964fdb2fd49e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.82
53.0386 C4H5+ 1 53.0386 0.88
56.0495 C3H6N+ 1 56.0495 0.05
57.0135 C3H2F+ 1 57.0135 0.41
63.0229 C5H3+ 2 63.0229 -1.09
65.0385 C5H5+ 2 65.0386 -1.06
75.0229 C6H3+ 2 75.0229 -0.88
77.0385 CH4FN3+ 2 77.0384 1.02
80.0494 C5H6N+ 1 80.0495 -1.03
83.0291 C5H4F+ 1 83.0292 -1.23
89.0385 C2H4FN3+ 3 89.0384 0.93
91.0542 C7H7+ 3 91.0542 -0.64
101.0385 C8H5+ 4 101.0386 -0.79
102.0464 C8H6+ 4 102.0464 -0.07
104.0495 C7H6N+ 3 104.0495 0.18
105.0447 C6H5N2+ 3 105.0447 -0.63
105.0572 C7H7N+ 3 105.0573 -0.58
106.065 C7H8N+ 3 106.0651 -0.97
108.0444 C6H6NO+ 2 108.0444 0.55
109.0322 C6H4FN+ 3 109.0322 -0.28
110.0161 C6H3FO+ 3 110.0162 -0.95
110.04 C6H5FN+ 3 110.0401 -0.52
116.0494 C8H6N+ 4 116.0495 -1
117.0572 C8H7N+ 4 117.0573 -0.82
117.0698 C9H9+ 4 117.0699 -0.85
119.0491 C8H7O+ 5 119.0491 -0.57
127.0425 C3H11O3S+ 4 127.0423 1.17
128.0494 C9H6N+ 4 128.0495 -0.63
129.0447 C8H5N2+ 3 129.0447 -0.47
129.057 C9H7N+ 4 129.0573 -2.02
132.0443 C8H6NO+ 3 132.0444 -0.58
134.0599 C8H8NO+ 3 134.06 -0.76
134.0963 C9H12N+ 4 134.0964 -0.71
137.027 C7H4FNO+ 4 137.0271 -0.76
138.0349 C7H5FNO+ 4 138.035 -0.62
142.0525 C9H6N2+ 3 142.0525 -0.41
144.0443 C9H6NO+ 3 144.0444 -0.85
145.0522 C9H7NO+ 3 145.0522 -0.19
146.0599 C9H8NO+ 3 146.06 -0.69
148.0213 C8H6NS+ 3 148.0215 -1.84
155.0376 C7H6FNO2+ 4 155.0377 -0.55
156.0554 C9H6N3+ 4 156.0556 -1.43
160.0214 C9H6NS+ 3 160.0215 -0.68
160.0755 C10H10NO+ 3 160.0757 -1.19
161.0294 C9H7NS+ 3 161.0294 -0.08
161.047 C9H7NO2+ 2 161.0471 -0.92
163.054 C8H6FN3+ 5 163.054 -0.43
166.0649 C12H8N+ 6 166.0651 -1.37
169.0532 C8H8FNO2+ 4 169.0534 -1.15
170.0607 C8H9FNO2+ 3 170.0612 -3.1
174.0551 C10H8NO2+ 2 174.055 0.83
183.0604 C13H8F+ 3 183.0605 -0.08
190.065 C14H8N+ 7 190.0651 -0.86
191.0604 C13H7N2+ 4 191.0604 0.22
191.0728 C14H9N+ 7 191.073 -0.6
194.0599 C13H8NO+ 3 194.06 -0.55
197.0635 C13H8FN+ 6 197.0635 -0.01
208.0556 C14H7FN+ 6 208.0557 -0.55
208.0756 C14H10NO+ 3 208.0757 -0.53
209.0633 C14H8FN+ 6 209.0635 -0.95
215.06 C15H7N2+ 4 215.0604 -1.71
216.0681 C15H8N2+ 4 216.0682 -0.54
217.0759 C15H9N2+ 4 217.076 -0.58
218.0597 C7H12N3O3S+ 3 218.0594 1.2
218.0836 C15H10N2+ 4 218.0838 -1.04
222.0713 C15H9FN+ 6 222.0714 -0.41
226.0663 C14H9FNO+ 7 226.0663 0.08
227.0602 C16H7N2+ 4 227.0604 -0.76
234.0589 C15H7FN2+ 5 234.0588 0.71
235.0665 C15H8FN2+ 5 235.0666 -0.43
236.0743 C15H9FN2+ 5 236.0744 -0.6
237.0821 C15H10FN2+ 5 237.0823 -0.63
238.0662 C15H9FNO+ 7 238.0663 -0.39
244.063 C16H8N2O+ 3 244.0631 -0.38
245.0709 C16H9N2O+ 3 245.0709 -0.04
247.0664 C13H13NO2S+ 6 247.0662 0.84
263.0615 C16H8FN2O+ 6 263.0615 -0.02
264.0692 C16H9FN2O+ 6 264.0693 -0.52
265.077 C16H10FN2O+ 6 265.0772 -0.67
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0022 20020.3 1
53.0386 47504.5 4
56.0495 85929.3 8
57.0135 12462.1 1
63.0229 51208 5
65.0385 675722.2 66
75.0229 67477.6 6
77.0385 46626.1 4
80.0494 14990.3 1
83.0291 147029.5 14
89.0385 47576.9 4
91.0542 10118892 999
101.0385 49527.8 4
102.0464 60985.6 6
104.0495 22625.5 2
105.0447 63990.7 6
105.0572 75191.1 7
106.065 60437 5
108.0444 41110.6 4
109.0322 279897.3 27
110.0161 89298 8
110.04 551705.5 54
116.0494 24215 2
117.0572 79973.8 7
117.0698 115262.1 11
119.0491 118963.2 11
127.0425 30039.2 2
128.0494 1146101.8 113
129.0447 297905.3 29
129.057 179508 17
132.0443 30766.2 3
134.0599 98401.7 9
134.0963 175354.5 17
137.027 34757.3 3
138.0349 457241.2 45
142.0525 26392.8 2
144.0443 107238.2 10
145.0522 15368.5 1
146.0599 473562.9 46
148.0213 35681.2 3
155.0376 352059.8 34
156.0554 15065.1 1
160.0214 61411 6
160.0755 70812.6 6
161.0294 42415.1 4
161.047 40157.7 3
163.054 19545.7 1
166.0649 17285.6 1
169.0532 11452.4 1
170.0607 16860 1
174.0551 17682.9 1
183.0604 81301.5 8
190.065 205349.4 20
191.0604 17159.3 1
191.0728 35171.4 3
194.0599 21336.4 2
197.0635 24356.5 2
208.0556 63876.9 6
208.0756 15583 1
209.0633 353576.5 34
215.06 30375.9 2
216.0681 601645.2 59
217.0759 211859.2 20
218.0597 12806 1
218.0836 43031 4
222.0713 17239.8 1
226.0663 10165.6 1
227.0602 26115.4 2
234.0589 31692.1 3
235.0665 230782.8 22
236.0743 2377886.5 234
237.0821 103273.7 10
238.0662 38799.1 3
244.063 11147.7 1
245.0709 30779.2 3
247.0664 119641.5 11
263.0615 36195.8 3
264.0692 788276.6 77
265.077 268693.1 26
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