ACCESSION: MSBNK-Eawag-EQ00353802
RECORD_TITLE: Terbufos; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3538
CH$NAME: Terbufos
CH$NAME: tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H21O2PS3
CH$EXACT_MASS: 288.0441295
CH$SMILES: CCOP(=S)(OCC)SCSC(C)(C)C
CH$IUPAC: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
CH$LINK: CAS 13071-79-9
CH$LINK: CHEBI 38960
CH$LINK: KEGG C18693
CH$LINK: PUBCHEM CID:25670
CH$LINK: INCHIKEY XLNZEKHULJKQBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23912
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.736 min
MS$FOCUSED_ION: BASE_PEAK 289.0513
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 75883939.91
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4i-9300000000-38a4d1658b3ea6f7d1ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.63
  103.0575 C5H11S+ 1 103.0576 -0.69
  142.9389 CH4O2PS2+ 1 142.9385 2.67
  158.9697 C2H8O2PS2+ 1 158.9698 -0.74
  170.9695 C3H8O2PS2+ 1 170.9698 -1.84
  187.001 C4H12O2PS2+ 1 187.0011 -0.55
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0698 4012830.2 999
  103.0575 1140822.9 284
  142.9389 85209.3 21
  158.9697 146600.8 36
  170.9695 121483.6 30
  187.001 218712.1 54
//
