MassBank Record: MSBNK-Eawag-EQ01129408
ACCESSION: MSBNK-Eawag-EQ01129408
RECORD_TITLE: Phorate Sulfoxide; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11294
CH$NAME: Phorate Sulfoxide
CH$NAME: diethoxy-(ethylsulfinylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H17O3PS3
CH$EXACT_MASS: 276.0077
CH$SMILES: CCOP(=S)(OCC)SCS(=O)CC
CH$IUPAC: InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3
CH$LINK: CAS
2588-03-6
CH$LINK: PUBCHEM
CID:17424
CH$LINK: INCHIKEY
XRQHTUDGPWMPKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16481
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
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 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-304
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 6.677 min
MS$FOCUSED_ION: BASE_PEAK 277.0147
MS$FOCUSED_ION: PRECURSOR_M/Z 277.015
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 3.11.0.1
PK$SPLASH: splash10-03fs-9100000000-3d7fee8a900c6b675fbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.9786 H2O2P+ 1 64.9787 -1.07
78.9401 OPS+ 1 78.9402 -0.84
96.9507 H2O2PS+ 1 96.9508 -1.12
110.9664 CH4O2PS+ 1 110.9664 -0.17
114.9612 H4O3PS+ 1 114.9613 -0.89
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
64.9786 47402348 999
78.9401 32947574 694
96.9507 43794976 922
110.9664 1118997.2 23
114.9612 15303770 322
//