ACCESSION: MSBNK-BAFG-CSL23111027560
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 150 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 150
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$SPLASH: splash10-0jbi-9000000000-a9ba80388862821721f8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  35.9992 0.8 47
  37.0077 5.4 321
  38.0161 3 178
  39.023 3.3 196
  43.9715 0.9 53
  44.9792 2.1 124
  49.0073 5.4 321
  50.0153 15.7 933
  51.0233 5.3 315
  59.9997 2.8 166
  61.007 11 654
  62.0151 11.1 660
  63.0227 8.1 481
  67.9716 5.5 327
  68.9791 15.2 903
  73.0069 5.2 309
  74.015 16.8 999
  75.0233 1.3 77
  80.9792 0.6 35
  83.9997 3.1 184
  85.007 11.8 701
  86.0149 11.2 666
  87.0233 3 178
  88.0298 0.5 29
  89.0391 0.7 41
  91.9708 1.8 107
  92.9791 2.2 130
  97.0083 3.8 225
  98.0146 7.3 434
  108.0027 0.7 41
  109.0069 3.2 190
  110.0169 1.5 89
  122.0143 0.4 23
  137.038 0.4 23
//
