ACCESSION: MSBNK-BAFG-CSL23111027552
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Thioxanthen-9-one
CH$FORMULA: C13H8OS
CH$EXACT_MASS: 212.0296
CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2
CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
CH$LINK: CAS 492-22-8
CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.479 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0369
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0uei-0900000000-0247fea72a2f92bc4a30
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0151 3.2 11
  51.023 5.6 20
  63.0226 4.2 15
  65.0382 3 10
  68.9797 24.1 87
  76.0308 4.5 16
  77.0384 9.9 35
  81.9872 7.5 27
  88.0305 2.8 10
  89.0387 21.7 78
  90.0465 2.8 10
  102.0472 5.7 20
  108.0026 12.6 45
  113.0389 12.3 44
  114.0467 16.8 60
  115.0543 71 256
  125.0374 3.9 14
  126.0462 17.5 63
  134.0185 34 122
  138.0465 8 28
  139.0544 276.2 999
  140.0626 16.1 58
  145.0122 4.4 15
  150.0466 30 108
  151.0543 66.9 241
  152.062 218.9 791
  158.0188 27.7 100
  179.0611 3.4 12
  182.0183 7 25
  183.0263 69.7 252
  184.0343 113.3 409
//
