MassBank Record: UF418104



 2-Isopropylthioxanthon; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF418104
RECORD_TITLE: 2-Isopropylthioxanthon; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4181

CH$NAME: 2-Isopropylthioxanthon CH$NAME: Isopropylthioxanthone CH$NAME: 1-Propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H14OS CH$EXACT_MASS: 254.0765 CH$SMILES: CC(C)C1=C2C(SC3=C(C=CC=C3)C2=O)=CC=C1 CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14/h3-10H,1-2H3 CH$LINK: CAS 75081-21-9 CH$LINK: PUBCHEM CID:9795026 CH$LINK: INCHIKEY YIKSHDNOAYSSPX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7970793
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 28.180 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.0845 MS$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 2.2.1
PK$SPLASH: splash10-00z0000000-48e49655002e4d7133cc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 213.0375 C13H9OS+ 1 213.0369 3.16 214.0411 C16H6O+ 1 214.0413 -0.94 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 213.0375 4901.2 69 214.0411 70482.1 999 //