ACCESSION: MSBNK-UFZ-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//