MassBank Record: UF402702



 Ethion; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402702
RECORD_TITLE: Ethion; 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 4027

CH$NAME: Ethion CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H22O4P2S4 CH$EXACT_MASS: 383.9876 CH$SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC CH$IUPAC: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 CH$LINK: CAS 563-12-2 CH$LINK: CHEBI 38663 CH$LINK: KEGG C18725 CH$LINK: PUBCHEM CID:3286 CH$LINK: INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3171
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 27.505 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 377.0904 MS$FOCUSED_ION: PRECURSOR_M/Z 384.9949 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$SPLASH: splash10-01ot-9700000000-ab9c668fa27781929a0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 75.0262 C3H7S+ 1 75.0263 -1.89 96.9507 H2O2PS+ 1 96.9508 -0.41 114.9613 H4O3PS+ 1 114.9613 -0.01 142.9384 CH4O2PS2+ 1 142.9385 -0.86 198.9069 C6O2PS2+ 1 198.9072 -1.29 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 75.0262 2184.4 56 96.9507 38841 999 114.9613 29891.5 768 142.9384 4187.5 107 198.9069 1814.9 46 //