ACCESSION: MSBNK-LCSB-LU026453
RECORD_TITLE: Besonprodil; LC-ESI-QFT; MS2; CE: 45; 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 264
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3287
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3286
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Besonprodil
CH$NAME: 6-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-3H-1,3-benzoxazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₃FN₂O₃S
CH$EXACT_MASS: 402.1413
CH$SMILES: FC1=CC=C(CC2CCN(CCS(=O)C3=CC=C4NC(=O)OC4=C3)CC2)C=C1
CH$IUPAC: InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
CH$LINK: CAS 253450-09-8
CH$LINK: KEGG D03100
CH$LINK: PUBCHEM CID:156328
CH$LINK: INCHIKEY FCBQJNCAKZSIAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 137662

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13.201 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 118.0299
MS$FOCUSED_ION: PRECURSOR_M/Z 401.1341
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10176406.10938
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$SPLASH: splash10-001i-0900000000-3cb4f2bc6e8076dace5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.5
  63.9624 O2S- 1 63.9624 -1.06
  65.0032 C4HO- 1 65.0033 -0.66
  65.9985 C3NO- 1 65.9985 -0.5
  81.9756 C3NS- 2 81.9757 -0.98
  83.9913 C3H2NS- 2 83.9913 0.03
  93.9883 C5H2S- 2 93.9883 0.85
  107.9912 C5H2NS- 2 107.9913 -1.07
  109.0169 C5H3NO2- 2 109.0169 -0.23
  110.991 C5H3OS- 2 110.991 -0.48
  111.9861 C4H2NOS- 2 111.9863 -1.23
  112.9941 C4H3NOS- 2 112.9941 0.44
  120.0091 C6H2NO2- 2 120.0091 0.01
  121.0168 C6H3NO2- 2 121.0169 -0.9
  122.0246 C6H4NO2- 2 122.0248 -0.86
  124.994 C5H3NOS- 2 124.9941 -0.34
  125.9781 C5H2O2S- 2 125.9781 0.1
  133.0171 C7H3NO2- 2 133.0169 1.32
  134.0245 C7H4NO2- 2 134.0248 -1.63
  135.9859 C6H2NOS- 2 135.9863 -2.3
  136.9941 C6H3NOS- 2 136.9941 -0.03
  137.9781 C6H2O2S- 2 137.9781 0.36
  138.0018 C6H4NOS- 2 138.0019 -0.45
  138.9859 C6H3O2S- 2 138.9859 0.06
  149.0118 C7H3NO3- 1 149.0118 -0.31
  151.9811 C6H2NO2S- 2 151.9812 -0.41
  152.989 C6H3NO2S- 3 152.989 -0.29
  164.989 C7H3NO2S- 3 164.989 -0.18
  179.9764 C7H2NO3S- 2 179.9761 1.57
  180.9839 C7H3NO3S- 2 180.9839 0.15
  181.9917 C7H4NO3S- 2 181.9917 -0.17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.9757 105822.1 17
  63.9624 7205.1 1
  65.0032 10279.6 1
  65.9985 10897.7 1
  81.9756 9042.3 1
  83.9913 48695.1 8
  93.9883 30900.7 5
  107.9912 9185.8 1
  109.0169 13840.2 2
  110.991 10871.4 1
  111.9861 7527.8 1
  112.9941 63681 10
  120.0091 75154.5 12
  121.0168 8161.4 1
  122.0246 11135.3 1
  124.994 14391.5 2
  125.9781 12343.4 2
  133.0171 8094.4 1
  134.0245 6571.2 1
  135.9859 12631.9 2
  136.9941 83370.4 14
  137.9781 17650.8 2
  138.0018 9813.8 1
  138.9859 40240.2 6
  149.0118 519908.8 87
  151.9811 25553.9 4
  152.989 105611.9 17
  164.989 662147.2 111
  179.9764 8289.3 1
  180.9839 5910655.5 999
  181.9917 321799 54
//