ACCESSION: MSBNK-UFZ-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
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
CH$LINK: COMPTOX DTXSID2024086

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-014j-0691000000-5db8ef20942945e5520e
PK$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
//