ACCESSION: MSBNK-BAFG-CSL23111027558
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 130 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 130
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$SPLASH: splash10-044r-9000000000-1f184e744e6f9bad3fd7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  35.9988 1.2 56
  37.0071 3.1 144
  38.0157 2.3 107
  39.0231 4.4 205
  44.9793 2.5 116
  49.0076 3.2 149
  50.0153 14.6 681
  51.0226 6.3 294
  57.9875 0.6 28
  59.9986 2.1 98
  61.0074 10.2 476
  62.0149 14.7 686
  63.0226 13.7 639
  65.0391 0.7 32
  67.9711 4.3 200
  68.9792 21.4 999
  73.0073 5.6 261
  74.015 19.8 924
  75.0237 4 186
  76.0308 0.7 32
  77.0388 0.7 32
  80.9788 1 46
  81.9878 1.1 51
  83.9988 1.8 84
  85.0075 10.6 494
  86.015 16 746
  87.0226 8.7 406
  88.0302 1.8 84
  89.0378 5.6 261
  91.9709 1.6 74
  92.979 5.2 242
  97.0079 2.3 107
  98.0152 12.7 592
  99.0222 1.5 70
  102.0464 0.4 18
  109.0073 3.1 144
  110.0148 4 186
  111.0233 0.6 28
  113.0379 2.6 121
  116.9811 0.4 18
  121.0083 0.4 18
  122.0178 1.6 74
  125.0386 0.4 18
  126.047 0.5 23
  134.0151 0.4 18
  137.0391 2.1 98
  138.046 0.9 42
  139.0565 1.4 65
  149.0427 0.5 23
  150.0445 3.4 158
//
