ACCESSION: MSBNK-BAFG-CSL23111027554
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 90 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 90
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$SPLASH: splash10-0f79-5900000000-119b499f6a0712da0f1e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  39.0232 3.3 28
  44.9789 2.4 20
  50.0147 7.6 66
  51.0231 7.4 64
  61.0069 3.6 31
  62.0148 7 61
  63.023 16 139
  65.038 6.2 54
  67.971 2 17
  68.9792 31.4 274
  74.015 11 96
  75.0221 5.2 45
  76.0306 6.4 55
  77.0386 7 61
  78.0459 1.6 13
  80.9795 1.6 13
  81.9869 8 69
  85.0062 2.5 21
  86.0146 7.3 63
  87.0223 12.5 109
  88.0306 7.7 67
  89.0384 41.1 358
  90.0456 3.8 33
  92.9794 5.4 47
  98.0149 8.6 75
  99.0223 5.6 48
  100.0306 1.5 13
  102.046 8.2 71
  108.0025 4.9 42
  110.0136 1.5 13
  113.0387 27 235
  114.0459 12 104
  115.0544 18.4 160
  125.0373 3.8 33
  126.0464 16.6 144
  134.0175 8.1 70
  137.0385 8.9 77
  138.0455 10.8 94
  139.0538 114.4 999
  149.0385 1.4 12
  150.0464 32.3 282
  151.0537 32.6 284
  152.0619 23.6 206
  158.0176 3.8 33
  179.0592 1.3 11
  182.0167 2.5 21
  183.0263 3.9 34
  184.0347 2 17
//
