ACCESSION: MSBNK-BAFG-CSL23111027555
RECORD_TITLE: Thioxanthen-9-one; LC-ESI-QTOF; MS2; 100 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 100
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$SPLASH: splash10-000i-9600000000-5ef9aeb372ca6df219ba
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  37.0071 1.6 32
  38.0149 0.8 16
  39.0229 3.8 76
  44.9792 2.3 46
  49.007 1.1 22
  50.015 11.5 230
  51.0227 8.9 178
  57.9862 0.7 14
  59.999 1 20
  61.0066 4.1 82
  62.0148 9.3 186
  63.0229 18.1 363
  65.0381 5.2 104
  67.9711 4.3 86
  68.9792 28.5 571
  73.0078 1.6 32
  74.0148 14 280
  75.0225 7 140
  76.0308 5.2 104
  77.0388 5.2 104
  78.0457 0.8 16
  80.9793 1.5 30
  81.9868 5.7 114
  84.0007 0.6 12
  85.006 4.4 88
  86.0147 12.3 246
  87.0228 14.1 282
  88.0304 7.9 158
  89.0383 37 742
  90.0454 2.1 42
  92.9791 6.4 128
  97.0071 0.7 14
  98.015 12.1 242
  99.0226 5.7 114
  100.0309 1.1 22
  102.0454 4.4 88
  108.0025 2.3 46
  109.0063 1 20
  110.0146 2.1 42
  111.0227 1.2 24
  112.0302 0.5 10
  113.0385 23.6 473
  114.0461 4.9 98
  115.0547 8.8 176
  116.9785 0.9 18
  122.0152 1.3 26
  125.038 2 40
  126.0461 9.6 192
  133.0095 0.8 16
  134.0184 2.8 56
  137.0382 12.5 250
  138.0454 8.8 176
  139.0539 49.8 999
  145.0124 0.5 10
  149.0381 1.5 30
  150.0459 22.3 447
  151.0544 14.3 286
  152.062 5.4 108
  158.0182 0.7 14
  182.0151 0.7 14
//
