ACCESSION: MSBNK-UFZ-WANA028825AF82PH
RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Isopropylthioxanthone
CH$NAME: 2-propan-2-ylthioxanthen-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄OS
CH$EXACT_MASS: 254.076536068
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.628 min

MS$FOCUSED_ION: BASE_PEAK 255.0845
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10848133
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-01q9-0970000000-e0d5e284bdfcce58e9df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0335 C7H5O+ 1 105.0335 0.51
  141.0701 C11H9+ 1 141.0699 1.63
  152.0623 C12H8+ 1 152.0621 1.86
  180.0573 C13H8O+ 1 180.057 1.86
  181.0644 C13H9O+ 1 181.0648 -2.36
  183.0267 C12H7S+ 1 183.0263 2.05
  184.0344 C12H8S+ 1 184.0341 1.71
  185.0422 C12H9S+ 1 185.0419 1.21
  196.0346 C13H8S+ 1 196.0341 2.51
  197.0423 C13H9S+ 1 197.0419 1.66
  211.0581 C14H11S+ 1 211.0576 2.51
  212.0294 C13H8OS+ 1 212.029 1.83
  213.0372 C13H9OS+ 1 213.0369 1.54
  225.0371 C14H9OS+ 1 225.0369 1.06
  239.0528 C15H11OS+ 1 239.0525 1.33
  240.0604 C15H12OS+ 1 240.0603 0.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  105.0335 3451.1 6
  141.0701 12640.5 22
  152.0623 21472.9 37
  180.0573 2142 3
  181.0644 1322.9 2
  183.0267 5265.4 9
  184.0344 569627.8 999
  185.0422 56395.8 98
  196.0346 1168.4 2
  197.0423 13003 22
  211.0581 2105.1 3
  212.0294 14306.6 25
  213.0372 482647.5 846
  225.0371 11290.5 19
  239.0528 59304.9 104
  240.0604 3279.8 5
//