ACCESSION: MSBNK-Athens_Univ-AU246503
RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2465

CH$NAME: 2-Isopropylthioxanthone
CH$NAME: 2-propan-2-ylthioxanthen-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄OS
CH$EXACT_MASS: 254.0765361
CH$SMILES: CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1
CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3
CH$LINK: CAS 5495-84-1
CH$LINK: PUBCHEM CID:79633
CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71936
CH$LINK: COMPTOX DTXSID1044691

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.976 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 255.0835
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0090000000-614da2df8c1bbdf4a192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  184.0333 C12H8S+ 2 184.0341 -4.55
  185.0394 C15H5+ 2 185.0386 4.55
  213.0363 C13H9OS+ 2 213.0369 -2.54
  214.0392 C12[13]CH9OS+ 1 214.0408 -7.39
  215.0326 C13H9O[34]S+ 1 215.0332 -2.98
  239.0519 C15H11OS+ 1 239.0525 -2.65
  240.0592 C15H12OS+ 1 240.0603 -4.56
  255.0832 C16H15OS+ 1 255.0838 -2.25
  256.0858 C15[13]CH15OS+ 1 256.0877 -7.57
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  184.0333 17480 50
  185.0394 5240 15
  213.0363 347500 999
  214.0392 53236 153
  215.0326 13800 39
  239.0519 4096 11
  240.0592 4384 12
  255.0832 22812 65
  256.0858 3564 10
//