ACCESSION: MSBNK-BAFG-CSL23111027553
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 80 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 80
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$SPLASH: splash10-0f79-2900000000-d6ae54bfb6bb1ed24ce4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  50.0147 5.5 24
  51.0229 7.3 32
  62.0148 3.1 13
  63.0233 10.8 47
  65.0385 7.4 32
  68.9792 26.4 117
  74.0147 5.3 23
  75.0229 3.4 15
  76.0305 5.8 25
  77.0385 8.9 39
  81.9871 7.1 31
  86.0147 3.4 15
  87.0222 5.8 25
  88.0304 6.4 28
  89.0384 38.6 171
  90.0462 4.9 21
  92.9796 4.6 20
  98.015 4.7 20
  99.0223 3.1 13
  102.0465 9.3 41
  108.002 6.9 30
  113.0379 23.9 105
  114.0464 17.3 76
  115.0542 42.9 190
  125.0379 5.1 22
  126.0465 21.8 96
  134.0182 23.5 104
  137.0391 6.2 27
  138.0462 16.5 73
  139.0541 225.3 999
  140.0613 2.9 12
  145.0104 2.4 10
  150.0461 37.4 165
  151.0541 58.4 258
  152.0619 85.8 380
  158.0186 10.5 46
  179.0598 2.5 11
  182.0181 6.1 27
  183.0266 17.5 77
  184.0345 14.8 65
//
