ACCESSION: MSBNK-BAFG-CSL23111027556
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 110 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 110
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$SPLASH: splash10-01p9-9300000000-39c639c91e29cac40177
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  37.0072 1.7 64
  38.0153 1.3 49
  39.0231 4.2 160
  44.9791 2.8 106
  49.0073 1.8 68
  50.0152 11.6 442
  51.0229 8.4 320
  57.9873 0.9 34
  59.999 1.4 53
  61.0075 7.3 278
  62.015 12.5 476
  63.0231 21.6 823
  65.0378 2.5 95
  67.9714 2.8 106
  68.9796 26.2 999
  73.0067 2.6 99
  74.0152 19.4 739
  75.0226 6.2 236
  76.0309 4.4 167
  77.0387 2.4 91
  78.0446 0.5 19
  80.9785 0.8 30
  81.9877 2.6 99
  84.0005 1 38
  85.0072 6.2 236
  86.0151 14.1 537
  87.0228 13.6 518
  88.031 5 190
  89.0385 22.8 869
  90.0453 0.9 34
  91.971 1.1 41
  92.9787 6.6 251
  97.0063 1.5 57
  98.015 13.2 503
  99.0219 5.1 194
  100.0319 0.7 26
  102.047 2.2 83
  108.0018 0.9 34
  109.0071 1.3 49
  110.0158 5.3 202
  111.0226 2.3 87
  112.0321 0.6 22
  113.0382 14.3 545
  114.0451 1 38
  115.054 3.2 122
  116.9793 1.4 53
  122.0144 2 76
  125.0388 1.3 49
  126.0477 4.1 156
  134.0163 1 38
  137.0378 6.6 251
  138.0459 5.3 202
  139.0539 18.3 697
  149.0386 0.6 22
  150.0467 10.5 400
  151.0541 3.4 129
  152.0634 0.6 22
  182.0191 0.5 19
//
