MassBank Record: UF402703



 Ethion; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402703
RECORD_TITLE: Ethion; LC-ESI-ITFT; MS2; CE: 35; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$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$SPLASH: splash10-014j-0691000000-abb20671de495da52a58 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 96.9508 H2O2PS+ 1 96.9508 0.3 124.9819 C2H6O2PS+ 1 124.9821 -1.13 142.9384 CH4O2PS2+ 1 142.9385 -0.43 153.0133 C4H10O2PS+ 1 153.0134 -0.27 170.9699 C3H8O2PS2+ 1 170.9698 0.6 188.0912 C6H22P2S+ 1 188.0912 -0.06 199.0012 C5H12O2PS2+ 1 199.0011 0.49 215.0324 C6H16O2PS2+ 1 215.0324 0.26 230.9736 C5H12O2PS3+ 1 230.9732 1.84 261.0202 C7H18O2PS3+ 1 261.0201 0.4 294.945 C5H13O4P2S3+ 1 294.9446 1.56 322.9761 C7H17O4P2S3+ 1 322.9759 0.57 339.0077 C8H21O4P2S3+ 1 339.0072 1.61 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 96.9508 3432.5 24 124.9819 4449.4 31 142.9384 13201.1 93 153.0133 7120.9 50 170.9699 14751.2 104 188.0912 1814.4 12 199.0012 92390.1 651 215.0324 141661.8 999 230.9736 2219.7 15 261.0202 22610.8 159 294.945 10468 73 322.9761 24084.1 169 339.0077 6266.6 44 //