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MassBank Record: MSBNK-LCSB-LU108106

2-(Propan-2-yl)-9H-thioxanthen-9-one; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU108106
RECORD_TITLE: 2-(Propan-2-yl)-9H-thioxanthen-9-one; LC-ESI-QFT; MS2; CE: 90; 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 1081
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10555
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10552
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-(Propan-2-yl)-9H-thioxanthen-9-one
CH$NAME: 2-Isopropylthioxanthone
CH$NAME: 2-propan-2-ylthioxanthen-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14OS
CH$EXACT_MASS: 254.0765
CH$SMILES: CC(C)C1=CC2=C(SC3=C(C=CC=C3)C2=O)C=C1
CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3
CH$LINK: CAS 5495-84-1
CH$LINK: PUBCHEM CID:79633
CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71936

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 20.292 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 255.0838
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4274013.875
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$SPLASH: splash10-001i-0920000000-2510041708a1fffb852f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.19
  95.0493 C6H7O+ 1 95.0491 1.87
  105.0337 C7H5O+ 1 105.0335 2.37
  115.0546 C9H7+ 1 115.0542 3.04
  139.0542 C11H7+ 1 139.0542 0.07
  141.0699 C11H9+ 1 141.0699 0
  152.0621 C12H8+ 1 152.0621 0.53
  180.0568 C13H8O+ 1 180.057 -0.82
  181.0651 C13H9O+ 1 181.0648 1.48
  183.0265 C12H7S+ 1 183.0263 0.95
  184.0343 C12H8S+ 1 184.0341 0.96
  185.0421 C12H9S+ 1 185.0419 0.9
  197.0423 C13H9S+ 1 197.0419 1.81
  201.0367 C12H9OS+ 1 201.0369 -0.66
  212.0293 C13H8OS+ 1 212.029 1.3
  213.037 C13H9OS+ 1 213.0369 0.46
  221.0419 C15H9S+ 1 221.0419 -0.02
  224.0296 C14H8OS+ 1 224.029 2.62
  225.0366 C14H9OS+ 1 225.0369 -1.3
  239.0527 C15H11OS+ 1 239.0525 0.83
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0023 26427.7 18
  95.0493 4526 3
  105.0337 10936.1 7
  115.0546 6348.4 4
  139.0542 14775.2 10
  141.0699 29011.7 20
  152.0621 63264.6 44
  180.0568 5320.2 3
  181.0651 2601.5 1
  183.0265 21139.6 14
  184.0343 1428571.5 999
  185.0421 62676.5 43
  197.0423 20738.9 14
  201.0367 3550.6 2
  212.0293 11626.5 8
  213.037 369013.6 258
  221.0419 5299.3 3
  224.0296 11037.3 7
  225.0366 10499 7
  239.0527 58603.5 40
//

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