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MassBank Record: MSBNK-UFZ-UF418102

2-Isopropylthioxanthon; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-UF418102
RECORD_TITLE: 2-Isopropylthioxanthon; LC-ESI-ITFT; MS2; CE: 80; 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
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
CH$LINK: COMPTOX DTXSID50430818

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-03di-0090000000-c1f9f5e40e090bc74830
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  213.0372 C13H9OS+ 1 213.0369 1.51
  214.0414 C16H6O+ 1 214.0413 0.2
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  213.0372 2009.6 122
  214.0414 16368.1 999
//

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