ACCESSION: MSBNK-LCSB-LU026454
RECORD_TITLE: Besonprodil; 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 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 3297
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3295
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 9881545.657227
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$SPLASH: splash10-001j-1900000000-e7547517a134e1ec211b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -0.95
  57.9757 CNS- 1 57.9757 -0.7
  63.9624 O2S- 1 63.9624 -0.94
  64.0192 C4H2N- 1 64.0193 -0.53
  65.0033 C4HO- 1 65.0033 0.75
  65.9985 C3NO- 1 65.9985 -0.38
  68.0142 C3H2NO- 1 68.0142 0.16
  68.9982 C3HO2- 1 68.9982 0.11
  81.022 C4H3NO- 2 81.022 -0.04
  81.9757 C3NS- 2 81.9757 0.32
  83.9914 C3H2NS- 2 83.9913 0.12
  84.9752 C3HOS- 1 84.9754 -1.88
  92.0141 C5H2NO- 2 92.0142 -0.49
  93.022 C5H3NO- 2 93.022 0.29
  93.9883 C5H2S- 2 93.9883 -0.05
  96.0093 C4H2NO2- 2 96.0091 1.64
  97.9832 C4H2OS- 2 97.9832 -0.32
  98.9785 C3HNOS- 2 98.9784 0.49
  107.9913 C5H2NS- 2 107.9913 -0.29
  108.999 C5H3NS- 2 108.9992 -1.31
  109.0169 C5H3NO2- 2 109.0169 -0.16
  110.991 C5H3OS- 2 110.991 0.35
  111.9862 C4H2NOS- 2 111.9863 -0.55
  112.9941 C4H3NOS- 2 112.9941 0.03
  120.0091 C6H2NO2- 2 120.0091 -0.43
  121.0168 C6H3NO2- 2 121.0169 -0.65
  122.0247 C6H4NO2- 2 122.0248 -0.49
  123.986 C5H2NOS- 2 123.9863 -2.16
  124.0041 C5H2NO3- 1 124.004 0.33
  124.9941 C5H3NOS- 2 124.9941 0.39
  125.978 C5H2O2S- 2 125.9781 -0.57
  133.017 C7H3NO2- 2 133.0169 0.63
  134.0247 C7H4NO2- 2 134.0248 -0.72
  135.9862 C6H2NOS- 2 135.9863 -0.73
  136.0039 C6H2NO3- 1 136.004 -0.71
  136.994 C6H3NOS- 2 136.9941 -0.37
  137.9781 C6H2O2S- 2 137.9781 -0.19
  138.0019 C6H4NOS- 2 138.0019 -0.01
  138.9858 C6H3O2S- 2 138.9859 -0.6
  139.9811 C5H2NO2S- 2 139.9812 -0.67
  149.0118 C7H3NO3- 1 149.0118 -0.41
  151.9811 C6H2NO2S- 2 151.9812 -0.41
  152.989 C6H3NO2S- 3 152.989 -0.09
  164.9889 C7H3NO2S- 3 164.989 -0.37
  179.976 C7H2NO3S- 1 179.9761 -0.46
  180.9839 C7H3NO3S- 2 180.9839 -0.02
  181.9917 C7H4NO3S- 2 181.9917 -0.17
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.9804 7426.9 2
  57.9757 198670.2 74
  63.9624 10479.5 3
  64.0192 3074.6 1
  65.0033 26479.2 9
  65.9985 53162.5 20
  68.0142 40113.2 15
  68.9982 13317.6 5
  81.022 10625.2 4
  81.9757 36666.2 13
  83.9914 195208.4 73
  84.9752 3315 1
  92.0141 6872.4 2
  93.022 4862.8 1
  93.9883 131778.5 49
  96.0093 5085.2 1
  97.9832 4611.5 1
  98.9785 3916.1 1
  107.9913 35550.3 13
  108.999 3252.4 1
  109.0169 30261.2 11
  110.991 14610.7 5
  111.9862 21477.6 8
  112.9941 119408.3 45
  120.0091 192030.4 72
  121.0168 37808.9 14
  122.0247 2720.1 1
  123.986 5638.2 2
  124.0041 2764.9 1
  124.9941 36482 13
  125.978 32882.9 12
  133.017 9269.4 3
  134.0247 9495 3
  135.9862 40189 15
  136.0039 30979.6 11
  136.994 156480.6 59
  137.9781 34409.9 12
  138.0019 3518.3 1
  138.9858 22635.2 8
  139.9811 8908.6 3
  149.0118 1655740.2 625
  151.9811 73249.8 27
  152.989 153207.8 57
  164.9889 692618.1 261
  179.976 21260.5 8
  180.9839 2646472.5 999
  181.9917 40515.3 15
//