MassBank Record: UF402704



 Ethion; 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: UF402704
RECORD_TITLE: Ethion; 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 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: 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 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$SPLASH: splash10-0qz5000000-5db8ef20942945e5520e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 96.951 H2O2PS+ 1 96.9508 2.11 124.9823 C2H6O2PS+ 1 124.9821 1.49 142.9386 CH4O2PS2+ 1 142.9385 0.85 153.0135 C4H10O2PS+ 1 153.0134 1.03 170.9699 C3H8O2PS2+ 1 170.9698 0.6 199.0011 C5H12O2PS2+ 1 199.0011 0.26 215.0324 C6H16O2PS2+ 1 215.0324 0.05 230.9724 C5H12O2PS3+ 1 230.9732 -3.31 261.0202 C7H18O2PS3+ 1 261.0201 0.17 294.945 C5H13O4P2S3+ 1 294.9446 1.46 322.9764 C7H17O4P2S3+ 1 322.9759 1.52 339.0078 C8H21O4P2S3+ 1 339.0072 1.97 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 96.951 2311.2 23 124.9823 4393.8 44 142.9386 10809.9 109 153.0135 5964.1 60 170.9699 11403.6 115 199.0011 60088.9 607 215.0324 98868.5 999 230.9724 1283 12 261.0202 16426.9 165 294.945 8048.9 81 322.9764 16843.1 170 339.0078 3655.8 36 //