MassBank Record: SM820403



 2-Isopropylthioxanthone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM820403
RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8204

CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H14OS CH$EXACT_MASS: 254.07654 CH$SMILES: CC(C)C1=CC2=C(SC3=CC=CC=C3C2=O)C=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$LINK: CHEMSPIDER 71936
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.592 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.0837 MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0bt9-0090000000-ca28b1315baf655d4d62 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 184.034 C12H8S+ 1 184.0341 -0.8 185.0415 C12H9S+ 1 185.0419 -2.59 212.0293 C13H8OS+ 1 212.029 1.26 213.0369 C13H9OS+ 1 213.0369 0.28 239.0534 C15H11OS+ 1 239.0525 3.64 240.0608 C15H12OS+ 1 240.0603 2.12 255.0839 C16H15OS+ 1 255.0838 0.23 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 184.034 1725401.1 11 185.0415 447005.9 3 212.0293 231912.8 1 213.0369 124025976 849 239.0534 443158.6 3 240.0608 608375.2 4 255.0839 145861056 999 //