ACCESSION: MSBNK-Eawag-EQ311205
RECORD_TITLE: Fonofos; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-057i-6900000000-1763febe2045eb714ba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9453 PS+ 1 62.9453 0.09
64.9786 H2O2P+ 1 64.9787 -2.04
77.0151 C2H6OP+ 1 77.0151 0.16
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 0.62
80.9558 H2OPS+ 1 80.9558 -0.35
90.9765 C2H4PS+ 1 90.9766 -0.49
94.9173 PS2+ 1 94.9174 -0.26
95.0491 C6H7O+ 1 95.0491 -0.12
105.0448 C6H5N2+ 1 105.0447 0.72
108.9871 C2H6OPS+ 1 108.9871 -0.26
110.0184 C6H6S+ 1 110.0185 -0.39
111.0262 C6H7S+ 1 111.0263 -0.61
126.9977 C2H8O2PS+ 1 126.9977 -0.34
137.0185 C4H10OPS+ 1 137.0184 0.01
138.9764 C6H4PS+ 1 138.9766 -1.11
140.9591 C2H6OPS2+ 1 140.9592 -1.13
141.0135 C3H10O2PS+ 1 141.0134 0.61
156.9873 C6H6OPS+ 1 156.9871 1.22
170.9485 C6H4PS2+ 1 170.9487 -0.73
172.9643 C6H6PS2+ 1 172.9643 0.09
174.998 C6H8O2PS+ 1 174.9977 1.41
200.9961 C8H10PS2+ 1 200.9956 2.66
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
62.9453 59751867 426
64.9786 940033.9 6
77.0151 642555.4 4
77.0385 211770.6 1
78.0464 192818 1
80.9558 95216386.7 679
90.9765 2313132.4 16
94.9173 7705074.3 54
95.0491 3240290.1 23
105.0448 955135 6
108.9871 97409638.6 694
110.0184 494630 3
111.0262 6627476.3 47
126.9977 140053176 999
137.0185 428437.7 3
138.9764 839626.8 5
140.9591 184670.2 1
141.0135 537270.9 3
156.9873 248161.4 1
170.9485 976224.6 6
172.9643 637683.1 4
174.998 462845.1 3
200.9961 566312.6 4
//
