ACCESSION: MSBNK-Athens_Univ-AU246504
RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 255.0834
MS$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$SPLASH: splash10-03di-0590000000-1965c43e5327ea6bbf23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0538 C11H7+ 1 139.0542 -2.97
  141.0689 C11H9+ 1 141.0699 -6.98
  152.0611 C12H8+ 1 152.0621 -6.43
  183.0265 C12H7S+ 2 183.0263 1.27
  184.0334 C12H8S+ 2 184.0341 -3.77
  185.0388 C15H5+ 2 185.0386 1.47
  186.0293 C12H8[34]S+ 1 186.0305 -6.4
  186.0433 C15H6+ 1 186.0464 -16.4
  197.0408 C13H9S+ 2 197.0419 -5.69
  212.029 C13H8OS+ 2 212.029 -0.38
  213.0364 C13H9OS+ 2 213.0369 -2.34
  214.039 C12[13]CH9OS+ 1 214.0408 -8.18
  215.0327 C13H9O[34]S+ 1 215.0332 -2.36
  225.0369 C14H9OS+ 1 225.0369 0.35
  239.0516 C15H11OS+ 1 239.0525 -3.75
  240.0575 C14[13]CH11OS+ 1 240.0564 4.71
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  139.0538 1248 7
  141.0689 1460 9
  152.0611 4624 28
  183.0265 1248 7
  184.0334 90180 560
  185.0388 21948 136
  186.0293 3784 23
  186.0433 2572 15
  197.0408 2804 17
  212.029 2932 18
  213.0364 160796 999
  214.039 26272 163
  215.0327 6568 40
  225.0369 2408 14
  239.0516 13452 83
  240.0575 3572 22
//