ACCESSION: MSBNK-Eawag-EQ365103
RECORD_TITLE: Ethoprop; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3651
CH$NAME: Ethoprop
CH$NAME: 1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H19O2PS2
CH$EXACT_MASS: 242.05641
CH$SMILES: CCCSP(=O)(OCC)SCCC
CH$IUPAC: InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3
CH$LINK: CAS
13194-48-4
CH$LINK: CHEBI
38665
CH$LINK: KEGG
C18687
CH$LINK: PUBCHEM
CID:3289
CH$LINK: INCHIKEY
VJYFKVYYMZPMAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3173
CH$LINK: COMPTOX
DTXSID4032611
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 243.0634
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0637
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 1.9.6
PK$SPLASH: splash10-001i-1900000000-4988f026d1aa5a680fd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.49
63.0264 C2H7S+ 1 63.0263 0.83
64.9784 H2O2P+ 1 64.9787 -4.35
67.9893 C3O2+ 1 67.9893 0.14
77.042 C3H9S+ 1 77.0419 0.16
96.9509 H2O2PS+ 1 96.9508 1.31
97.9586 H3O2PS+ 1 97.9586 -0.39
102.9767 C3H4PS+ 1 102.9766 1.22
105.0733 C5H13S+ 1 105.0732 0.21
110.9666 CH4O2PS+ 1 110.9664 1.77
112.9281 H2OPS2+ 1 112.9279 1.24
114.9614 H4O3PS+ 1 114.9613 1.06
119.0891 C6H15S+ 1 119.0889 1.78
120.9873 C3H6OPS+ 1 120.9871 1.33
123.0206 C3H8O3P+ 1 123.0206 0.51
124.9822 C2H6O2PS+ 1 124.9821 1.09
128.9772 CH6O3PS+ 1 128.977 1.49
130.9386 H4O2PS2+ 1 130.9385 1.11
138.9978 C3H8O2PS+ 1 138.9977 0.98
148.9493 H6O3PS2+ 1 148.949 1.42
154.9751 C3H8OPS2+ 1 154.9749 1.16
158.97 C2H8O2PS2+ 1 158.9698 1.29
172.9857 C3H10O2PS2+ 1 172.9854 1.36
201.017 C5H14O2PS2+ 1 201.0167 1.12
215.0326 C6H16O2PS2+ 1 215.0324 1.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0023 230803.6 5
63.0264 250587.8 5
64.9784 170868.2 3
67.9893 82745.7 1
77.042 5835895.5 131
96.9509 6456296 145
97.9586 47493.9 1
102.9767 65287.6 1
105.0733 102753 2
110.9666 135310.4 3
112.9281 822598.9 18
114.9614 15600124 351
119.0891 56671.8 1
120.9873 326284.8 7
123.0206 190219.4 4
124.9822 687266.6 15
128.9772 150626.5 3
130.9386 44340544 999
138.9978 2847395.5 64
148.9493 144426.2 3
154.9751 461875.6 10
158.97 1181254.2 26
172.9857 11949162 269
201.017 541305.2 12
215.0326 505513.8 11
//