ACCESSION: MSBNK-Eawag-EQ311206
RECORD_TITLE: Fonofos; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3112
CH$NAME: Fonofos
CH$NAME: ethoxy-ethyl-(phenylthio)-sulfanylidenephosphorane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15OPS2
CH$EXACT_MASS: 246.03019
CH$SMILES: S=P(Sc1ccccc1)(OCC)CC
CH$IUPAC: InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
CH$LINK: CAS
944-22-9
CH$LINK: PUBCHEM
CID:13676
CH$LINK: INCHIKEY
KVGLBTYUCJYMND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13087
CH$LINK: COMPTOX
DTXSID2024113
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.0377
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0375
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-01si-9500000000-e97722576b127f7e1fce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9453 PS+ 1 62.9453 0.09
64.9786 H2O2P+ 1 64.9787 -1.58
77.0151 C2H6OP+ 1 77.0151 0.68
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 -0.15
80.9558 H2OPS+ 1 80.9558 -0.11
90.9765 C2H4PS+ 1 90.9766 -0.49
94.9173 PS2+ 1 94.9174 -0.05
95.0491 C6H7O+ 1 95.0491 -0.33
105.0447 C6H5N2+ 1 105.0447 -0.04
108.9871 C2H6OPS+ 1 108.9871 -0.26
110.0184 C6H6S+ 1 110.0185 -0.48
111.0263 C6H7S+ 1 111.0263 -0.25
126.9977 C2H8O2PS+ 1 126.9977 -0.34
138.9765 C6H4PS+ 1 138.9766 -0.46
140.9595 C2H6OPS2+ 1 140.9592 1.85
141.0134 C3H10O2PS+ 1 141.0134 0.47
145.008 C8H4NP+ 1 145.0076 2.92
156.9868 C6H6OPS+ 1 156.9871 -2.48
170.9485 C6H4PS2+ 1 170.9487 -0.73
174.9977 C6H8O2PS+ 1 174.9977 -0.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
62.9453 88379666.7 965
64.9786 594118.9 6
77.0151 590600.8 6
77.0385 625628.3 6
78.0464 529754.3 5
80.9558 91476204.7 999
90.9765 1880986.4 20
94.9173 7044701.9 76
95.0491 6619035.6 72
105.0447 1520871 16
108.9871 41969473 458
110.0184 786243.1 8
111.0263 3601817.2 39
126.9977 66298926 724
138.9765 770788.2 8
140.9595 114566 1
141.0134 201578.7 2
145.008 158606.6 1
156.9868 139150.4 1
170.9485 1474051.9 16
174.9977 680005.6 7
//
