ACCESSION: MSBNK-BAFG-CSL23111027559
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 140 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 140
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$SPLASH: splash10-03dr-9000000000-8c8310d2b5888ee30f09
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  35.9991 0.6 31
  37.0073 4.7 245
  38.0148 2.7 141
  39.0231 5 261
  43.9713 0.8 41
  44.9791 2.2 115
  49.0072 3.9 203
  50.0154 15.8 826
  51.0225 5.9 308
  57.9874 0.7 36
  59.9996 2.3 120
  61.0069 12.5 653
  62.0149 14.9 779
  63.0228 13.2 690
  65.0378 0.5 26
  67.9708 5.2 271
  68.9792 19.1 999
  73.0074 5.4 282
  74.015 17.8 931
  75.0231 2.5 130
  76.0298 0.8 41
  80.9796 0.8 41
  81.9869 0.8 41
  83.9992 2.7 141
  85.007 12.2 638
  86.0153 16.8 878
  87.0234 6 313
  88.0297 0.7 36
  89.0398 2.5 130
  91.9705 1.6 83
  92.9787 3.5 183
  97.0071 2.9 151
  98.0149 11 575
  99.0237 0.6 31
  107.9973 0.4 20
  109.0061 4.1 214
  110.014 3.4 177
  113.0394 0.9 47
  116.9796 0.5 26
  121.007 0.5 26
  122.0153 0.9 47
  126.0519 0.4 20
  137.037 0.9 47
  139.0544 0.6 31
  150.0475 0.9 47
//
