ACCESSION: MSBNK-Athens_Univ-AU246505
RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.963 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$FOCUSED_ION: BASE_PEAK 255.0833
MS$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$SPLASH: splash10-001i-0920000000-93d45ce0f6f10b203c72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0536 C11H7+ 1 139.0542 -4.16
  141.0698 C11H9+ 2 141.0699 -0.35
  152.0615 C12H8+ 1 152.0621 -3.46
  153.0657 C11[13]CH8+ 1 153.066 -1.53
  165.0686 C13H9+ 1 165.0699 -7.48
  178.0778 C14H10+ 2 178.0777 0.34
  183.0261 C12H7S+ 2 183.0263 -1.14
  184.0337 C12H8S+ 2 184.0341 -2.42
  185.0372 C11[13]CH8S+ 1 185.038 -4.56
  186.029 C12H8[34]S+ 1 186.0305 -7.96
  193.0638 C14H9O+ 2 193.0648 -5.35
  196.0324 C16H4+ 2 196.0308 8.6
  197.0412 C13H9S+ 2 197.0419 -3.92
  211.0572 C14H11S+ 1 211.0576 -1.86
  212.0283 C13H8OS+ 2 212.029 -3.61
  213.0363 C13H9OS+ 2 213.0369 -2.78
  214.039 C12[13]CH9OS+ 1 214.0408 -8.34
  215.0347 C13H9O[34]S+ 1 215.0332 7.03
  221.0426 C15H9S+ 1 221.0419 3.02
  224.0283 C14H8OS+ 1 224.029 -3.41
  225.0359 C14H9OS+ 1 225.0369 -4.21
  239.0516 C15H11OS+ 1 239.0525 -3.81
  240.0551 C14[13]CH11OS+ 1 240.0564 -5.56
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  139.0536 4712 25
  141.0698 3868 20
  152.0615 13384 72
  153.0657 1756 9
  165.0686 1192 6
  178.0778 2144 11
  183.0261 4044 21
  184.0337 184492 999
  185.0372 29752 161
  186.029 7632 41
  193.0638 928 5
  196.0324 1480 8
  197.0412 6804 36
  211.0572 1060 5
  212.0283 2780 15
  213.0363 40692 220
  214.039 6788 36
  215.0347 2100 11
  221.0426 1204 6
  224.0283 3488 18
  225.0359 2760 14
  239.0516 12632 68
  240.0551 1868 10
//