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MassBank Record: MSBNK-LCSB-LU026402

Besonprodil; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU026402
RECORD_TITLE: Besonprodil; LC-ESI-QFT; MS2; CE: 30; 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 6952
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6949
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.242 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 403.1486
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13098847.5
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$SPLASH: splash10-00di-1290000000-919a3bee52890adc1a10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0497 C3H6N+ 1 56.0495 3.78
  58.0651 C3H8N+ 1 58.0651 -0.06
  68.0495 C4H6N+ 1 68.0495 0.13
  69.0573 C4H7N+ 1 69.0573 -0.58
  82.0651 C5H8N+ 2 82.0651 -0.79
  84.0808 C5H10N+ 2 84.0808 -0.03
  96.0809 C6H10N+ 3 96.0808 0.86
  97.0886 C6H11N+ 3 97.0886 0.02
  109.0452 C7H6F+ 1 109.0448 3.81
  112.112 C7H14N+ 3 112.1121 -0.43
  136.0393 C7H6NO2+ 2 136.0393 -0.3
  148.0683 C10H9F+ 3 148.0683 0.04
  165.9958 C7H4NO2S+ 3 165.9957 0.6
  180.0113 C8H6NO2S+ 4 180.0114 -0.4
  192.1182 C12H15FN+ 4 192.1183 -0.67
  193.1262 C12H16FN+ 4 193.1261 0.3
  194.1338 C12H17FN+ 4 194.134 -0.69
  206.134 C13H17FN+ 4 206.134 0.08
  220.1495 C14H19FN+ 3 220.1496 -0.43
  222.1284 C10H22O3S+ 5 222.1284 -0.23
  236.1443 C14H19FNO+ 4 236.1445 -0.91
  238.1601 C14H21FNO+ 3 238.1602 -0.47
  403.1487 C21H24FN2O3S+ 1 403.1486 0.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0497 11191.3 1
  58.0651 16512.8 2
  68.0495 15030.6 1
  69.0573 726236.7 92
  82.0651 64792.9 8
  84.0808 29274.5 3
  96.0809 7961.4 1
  97.0886 334475 42
  109.0452 41183 5
  112.112 86961.7 11
  136.0393 42542.8 5
  148.0683 17757.1 2
  165.9958 24959.8 3
  180.0113 312284.5 39
  192.1182 52181.1 6
  193.1262 1706918 216
  194.1338 8233.5 1
  206.134 1995538.9 253
  220.1495 7870388 999
  222.1284 28552.2 3
  236.1443 63087.7 8
  238.1601 55442.2 7
  403.1487 240268.2 30
//

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