ACCESSION: MSBNK-LCSB-LU100355
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 4235
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4234
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.482 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 22314959.60889
MS$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$SPLASH: splash10-000i-0970000000-df84c09ccced853438ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0034 C3N- 1 50.0036 -3.88
61.9706 NOS- 1 61.9706 0.47
63.9624 O2S- 1 63.9624 -0.19
64.0192 C4H2N- 1 64.0193 -0.43
65.9985 C3NO- 1 65.9985 -0.79
77.9657 NO2S- 1 77.9655 1.63
79.9811 H2NO2S- 1 79.9812 -1.07
83.0302 C5H4F- 1 83.0303 -0.77
84.0255 C4H3FN- 2 84.0255 0.29
88.0194 C6H2N- 3 88.0193 1.03
90.035 C6H4N- 3 90.0349 0.35
95.0302 C6H4F- 1 95.0303 -0.82
103.0064 C6HNO- 2 103.0064 0.15
108.0254 C6H3FN- 3 108.0255 -0.57
109.0333 C6H4FN- 3 109.0333 -0.21
110.0411 C6H5FN- 3 110.0412 -0.32
111.0251 C6H4FO- 3 111.0252 -0.66
116.0507 C8H6N- 4 116.0506 1.25
128.0506 C9H6N- 4 128.0506 -0.12
135.0362 C7H4FN2- 3 135.0364 -1.21
135.9868 C6H2NOS- 2 135.9863 4.08
138.9894 C6H2FNS- 1 138.9897 -2.32
141.0458 C9H5N2- 3 141.0458 -0.22
143.0615 C9H7N2- 3 143.0615 0.04
144.0454 C9H6NO- 3 144.0455 -0.31
146.0609 C9H8NO- 3 146.0611 -1.73
150.0234 C7H3FN2O- 3 150.0235 -0.42
152.052 C8H7FNO- 6 152.0517 1.91
154.0309 C7H5FNO2- 3 154.031 -0.59
163.0313 C8H4FN2O- 4 163.0313 0.14
166.0662 C12H8N- 5 166.0662 -0.2
172.0404 C10H6NO2- 2 172.0404 0.02
177.047 C9H6FN2O- 4 177.047 0.2
184.0567 C12H7FN- 6 184.0568 -0.65
190.0662 C14H8N- 6 190.0662 0.07
191.0619 C7H13NO3S- 3 191.0622 -1.2
192.0125 C9H6NO2S- 4 192.0125 0.35
208.0568 C14H7FN- 6 208.0568 0.08
209.0522 C13H6FN2- 4 209.052 0.76
210.0724 C14H9FN- 6 210.0725 -0.12
215.0615 C15H7N2- 4 215.0615 -0.02
217.077 C15H9N2- 4 217.0771 -0.35
218.072 C14H8N3- 6 218.0724 -1.87
222.06 C14H7FN2- 5 222.0599 0.56
225.0599 C14H8FNO- 7 225.0595 1.55
230.0725 C15H8N3- 7 230.0724 0.38
233.0522 C15H6FN2- 5 233.052 0.61
235.0676 C15H8FN2- 5 235.0677 -0.29
237.0832 C15H10FN2- 5 237.0834 -0.59
239.0628 C14H8FN2O- 5 239.0626 0.62
258.0671 C16H8N3O- 6 258.0673 -0.76
263.0623 C13H13NO3S- 6 263.0622 0.51
272.0193 C14H7FNO2S- 4 272.0187 2.29
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
50.0034 2408.6 1
61.9706 9759.8 4
63.9624 51350.2 22
64.0192 23466.5 10
65.9985 4901.6 2
77.9657 4248.4 1
79.9811 8128.9 3
83.0302 3351.3 1
84.0255 21873.6 9
88.0194 4675.3 2
90.035 64246.8 28
95.0302 5028.9 2
103.0064 5312.1 2
108.0254 52286.1 23
109.0333 24528 10
110.0411 782195.2 347
111.0251 17378.4 7
116.0507 20852.3 9
128.0506 788265.1 350
135.0362 5693.1 2
135.9868 3472.6 1
138.9894 11822.9 5
141.0458 15684.2 6
143.0615 36323.2 16
144.0454 1024499.5 455
146.0609 16524 7
150.0234 14737 6
152.052 3523.8 1
154.0309 2527.1 1
163.0313 280332.9 124
166.0662 336099 149
172.0404 67922 30
177.047 37543.7 16
184.0567 21825.6 9
190.0662 52168.5 23
191.0619 28979.9 12
192.0125 7542 3
208.0568 48040.2 21
209.0522 3604 1
210.0724 105800 47
215.0615 288204.7 128
217.077 146771 65
218.072 2771 1
222.06 25286.5 11
225.0599 8134.1 3
230.0725 8611.3 3
233.0522 6246.5 2
235.0676 2246917.8 999
237.0832 19328.7 8
239.0628 35159.2 15
258.0671 7610.6 3
263.0623 17799.2 7
272.0193 3503.5 1
//
