ACCESSION: MSBNK-LCSB-LU100304
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 9067
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9066
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.503 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 17147542.40625
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$SPLASH: splash10-00kf-9370000000-f8cc447970aa47f9d80d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.18
  63.0229 C5H3+ 2 63.0229 -0.79
  65.0385 C5H5+ 2 65.0386 -1.53
  91.0541 C7H7+ 3 91.0542 -1.06
  105.0573 C7H7N+ 3 105.0573 0.29
  106.065 C7H8N+ 3 106.0651 -0.76
  109.0321 C6H4FN+ 3 109.0322 -1.26
  110.04 C6H5FN+ 3 110.0401 -0.73
  117.057 C8H7N+ 4 117.0573 -2.45
  117.0697 C4H8FN3+ 4 117.0697 -0.05
  119.0855 C9H11+ 4 119.0855 -0.51
  128.0493 C9H6N+ 4 128.0495 -0.99
  129.0444 C8H5N2+ 3 129.0447 -2.48
  129.057 C9H7N+ 4 129.0573 -2.02
  132.0441 C8H6NO+ 3 132.0444 -2.43
  134.0963 C9H12N+ 4 134.0964 -1.06
  137.0269 C7H4FNO+ 4 137.0271 -1.54
  138.0349 C7H5FNO+ 4 138.035 -0.84
  144.0443 C9H6NO+ 3 144.0444 -0.64
  145.0521 C9H7NO+ 3 145.0522 -0.51
  146.0599 C9H8NO+ 3 146.06 -1.01
  154.0536 C7H7FN2O+ 3 154.0537 -0.91
  155.0375 C7H6FNO2+ 3 155.0377 -1.14
  156.0442 C10H6NO+ 3 156.0444 -1.02
  156.0553 C9H6N3+ 4 156.0556 -2.11
  160.0214 C9H6NS+ 3 160.0215 -0.77
  160.0755 C10H10NO+ 3 160.0757 -1.19
  161.0292 C9H7NS+ 3 161.0294 -0.93
  169.0531 C8H8FNO2+ 4 169.0534 -1.69
  170.0611 C8H9FNO2+ 4 170.0612 -0.68
  174.0551 C10H8NO2+ 2 174.055 1.01
  177.024 C9H7NOS+ 3 177.0243 -1.52
  190.0649 C14H8N+ 7 190.0651 -1.02
  192.0112 C9H6NO2S+ 4 192.0114 -1.11
  194.0268 C9H8NO2S+ 4 194.027 -1.29
  210.0218 C9H8NO3S+ 4 210.0219 -0.9
  216.0679 C15H8N2+ 4 216.0682 -1.46
  217.0758 C15H9N2+ 4 217.076 -1
  221.0706 C14H9N2O+ 2 221.0709 -1.46
  222.0711 C15H9FN+ 6 222.0714 -0.96
  237.0821 C15H10FN2+ 4 237.0823 -0.83
  238.0663 C15H9FNO+ 7 238.0663 0.06
  245.0709 C16H9N2O+ 3 245.0709 -0.1
  247.0663 C13H13NO2S+ 6 247.0662 0.72
  263.0614 C16H8FN2O+ 6 263.0615 -0.48
  264.0693 C16H9FN2O+ 6 264.0693 -0.29
  265.0769 C13H15NO3S+ 6 265.0767 0.69
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.0494 15076.8 1
  63.0229 10026.3 1
  65.0385 155931.7 15
  91.0541 9823988 999
  105.0573 43922.4 4
  106.065 65740.2 6
  109.0321 14928.2 1
  110.04 46987.6 4
  117.057 19822.2 2
  117.0697 30653.5 3
  119.0855 123574.3 12
  128.0493 635396.8 64
  129.0444 15181.1 1
  129.057 47242.8 4
  132.0441 24375.2 2
  134.0963 421735.9 42
  137.0269 32975.7 3
  138.0349 744684.9 75
  144.0443 69632.6 7
  145.0521 11336.9 1
  146.0599 781363.2 79
  154.0536 117652.3 11
  155.0375 357083.4 36
  156.0442 16616.8 1
  156.0553 25961.7 2
  160.0214 116362.6 11
  160.0755 106790.5 10
  161.0292 77370.5 7
  169.0531 14362.6 1
  170.0611 20694.4 2
  174.0551 19372.2 1
  177.024 17859.7 1
  190.0649 32779.9 3
  192.0112 153007.8 15
  194.0268 31455 3
  210.0218 126149.9 12
  216.0679 86489 8
  217.0758 254074.8 25
  221.0706 15006.3 1
  222.0711 15239.8 1
  237.0821 286405.8 29
  238.0663 34266.5 3
  245.0709 80085.2 8
  247.0663 105416.2 10
  263.0614 19557.4 1
  264.0693 805255.7 81
  265.0769 6280899.5 638
//