ACCESSION: MSBNK-BAFG-CSL23111027557
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 120 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 120
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$SPLASH: splash10-03y0-9100000000-18a4c21898fcb75c13b4
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  36.0001 0.6 24
  37.0073 3.2 133
  38.0151 1.4 58
  39.023 5 208
  44.9789 3.4 141
  49.007 2.4 99
  50.0152 15 624
  51.0227 8.4 349
  57.9868 0.6 24
  59.9988 1.8 74
  61.0068 8.9 370
  62.0153 14.6 607
  63.023 19.6 815
  65.0386 2.4 99
  67.9714 3.8 158
  68.9792 24 999
  73.0072 3.7 154
  74.015 17.7 736
  75.0233 4.7 195
  76.0303 1.8 74
  77.0381 1.7 70
  78.0479 0.5 20
  80.9786 1 41
  81.9867 1.9 79
  84.0005 1.7 70
  85.0071 6.7 278
  86.015 15.8 657
  87.023 12.6 524
  88.0311 2.6 108
  89.0389 14 582
  91.9709 0.8 33
  92.979 5.4 224
  97.0061 1.8 74
  98.0152 17.6 732
  99.0232 2.8 116
  100.0294 0.7 29
  102.0466 0.9 37
  108.002 0.5 20
  109.0069 1.9 79
  110.0154 4.2 174
  111.0235 1.3 54
  112.0321 0.4 16
  113.0375 5.9 245
  114.0446 0.5 20
  115.0541 0.8 33
  116.9785 0.9 37
  121.0081 0.4 16
  122.0152 1.2 49
  126.0437 1.1 45
  133.0091 0.4 16
  137.0385 4.2 174
  138.0474 2.1 87
  139.0537 5.4 224
  149.0402 0.7 29
  150.0462 5.6 233
  151.054 0.5 20
//
