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Copy pathMSBNK-CASMI_2016-SM847702.txt
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MSBNK-CASMI_2016-SM847702.txt
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ACCESSION: MSBNK-CASMI_2016-SM847702
RECORD_TITLE: Ethion; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8477
CH$NAME: Ethion
CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-$l^{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H22O4P2S4
CH$EXACT_MASS: 383.98762
CH$SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
CH$IUPAC: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
CH$LINK: CAS 563-12-2
CH$LINK: CHEBI 38663
CH$LINK: KEGG C18725
CH$LINK: PUBCHEM CID:3286
CH$LINK: INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3171
CH$LINK: COMPTOX DTXSID2024086
AC$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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.793 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 384.9946
MS$FOCUSED_ION: PRECURSOR_M/Z 384.9949
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-01vn-0900000000-ec58bd8bbff6a945898d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0265 C2H7S+ 1 63.0263 3.35
64.979 H2O2P+ 1 64.9787 4.64
75.0263 C3H7S+ 1 75.0263 0.54
78.9402 OPS+ 1 78.9402 -0.55
78.9671 CH3S2+ 1 78.9671 1.01
96.9508 H2O2PS+ 1 96.9508 0
110.9664 CH4O2PS+ 1 110.9664 0.27
112.9998 CH6O4P+ 1 112.9998 -0.37
114.9613 H4O3PS+ 1 114.9613 0.09
115.9677 C2N2O2S+ 1 115.9675 2.12
124.9821 C2H6O2PS+ 1 124.9821 0.05
126.9436 CH4OPS2+ 1 126.9436 -0.02
128.9228 H2O2PS2+ 1 128.9228 -0.49
128.977 CH6O3PS+ 1 128.977 0.18
132.9717 H6O4PS+ 1 132.9719 -1.19
140.9595 C2H6OPS2+ 1 140.9592 1.79
142.9385 CH4O2PS2+ 1 142.9385 0.01
153.0133 C4H10O2PS+ 1 153.0134 -0.11
154.9748 C3H8OPS2+ 1 154.9749 -0.32
156.9541 C2H6O2PS2+ 1 156.9541 -0.21
157.0085 C3H10O3PS+ 1 157.0083 1.41
158.9698 C2H8O2PS2+ 1 158.9698 -0.16
170.9698 C3H8O2PS2+ 1 170.9698 -0.17
171.0239 C4H12O3PS+ 1 171.0239 -0.29
174.9105 CH4O2PS3+ 1 174.9106 -0.18
174.9644 C2H8O3PS2+ 1 174.9647 -1.96
184.9854 C4H10O2PS2+ 1 184.9854 -0.15
185.0396 C5H14O3PS+ 1 185.0396 0.07
187.001 C4H12O2PS2+ 1 187.0011 -0.27
199.0011 C5H12O2PS2+ 1 199.0011 0.05
202.9415 C3H8O2PS3+ 1 202.9419 -1.52
215.0324 C6H16O2PS2+ 1 215.0324 -0.1
230.9732 C5H12O2PS3+ 1 230.9732 0.21
276.9878 C6H15O4P2S2+ 1 276.9882 -1.37
292.9652 C6H15O3P2S3+ 1 292.9653 -0.26
338.9536 C7H17O3P2S4+ 1 338.953 1.6
339.0076 C8H21O4P2S3+ 1 339.0072 1.13
384.9949 C9H23O4P2S4+ 1 384.9949 0.09
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
63.0265 220522.8 4
64.979 279329.8 5
75.0263 1066889.5 19
78.9402 74061.3 1
78.9671 111233.1 2
96.9508 7591976.5 138
110.9664 919204.2 16
112.9998 252771.2 4
114.9613 38002108 691
115.9677 77046.7 1
124.9821 1578928.4 28
126.9436 1396433.4 25
128.9228 705608.6 12
128.977 2764640 50
132.9717 66680 1
140.9595 92260.4 1
142.9385 54893680 999
153.0133 2018197.9 36
154.9748 1086833 19
156.9541 353073.4 6
157.0085 353667.7 6
158.9698 499705.9 9
170.9698 27595040 502
171.0239 7465846 135
174.9105 900299.7 16
174.9644 62870.8 1
184.9854 393100.8 7
185.0396 1105910.5 20
187.001 270229.8 4
199.0011 50156372 912
202.9415 485813.2 8
215.0324 5315290 96
230.9732 3184530 57
276.9878 68827.4 1
292.9652 339183.4 6
338.9536 81559.8 1
339.0076 632276.8 11
384.9949 235150.3 4
//