ACCESSION: MSBNK-LCSB-LU127105
RECORD_TITLE: Demeton-S-methylsulphon; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1271
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5758
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5755
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Demeton-S-methylsulphon
CH$NAME: 1-dimethoxyphosphorylsulfanyl-2-ethylsulfonylethane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H15O5PS2
CH$EXACT_MASS: 262.0099
CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC
CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3
CH$LINK: CAS
17040-19-6
CH$LINK: CHEBI
82118
CH$LINK: KEGG
C18979
CH$LINK: PUBCHEM
CID:28213
CH$LINK: INCHIKEY
PZIRJMYRYORVIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26248
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.013 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3818643.0625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004i-2900000000-a3b91e2282cf02417087
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 0.06
59.9665 COS+ 1 59.9664 0.45
61.0107 C2H5S+ 1 61.0106 0.12
62.0185 C2H6S+ 1 62.0185 0.12
62.9899 CH3OS+ 1 62.9899 -0.23
64.9786 H2O2P+ 1 64.9787 -0.68
74.9899 C2H3OS+ 1 74.9899 -0.09
75.0264 C3H7S+ 1 75.0263 0.72
77.0056 C2H5OS+ 1 77.0056 0
78.9943 CH4O2P+ 1 78.9943 0.02
80.9464 HOS2+ 1 80.9463 0.52
90.9672 C2H3S2+ 1 90.9671 1.85
93.0005 C2H5O2S+ 1 93.0005 0.41
94.9714 CH4OPS+ 1 94.9715 -1.43
96.9604 HO4S+ 1 96.959 14.53
97.0049 CH6O3P+ 1 97.0049 0.26
98.9843 H4O4P+ 1 98.9842 1.03
104.9558 C2H2OPS+ 1 104.9558 -0.03
108.9777 C2H5OS2+ 1 108.9776 0.84
112.9998 CH6O4P+ 1 112.9998 -0.15
114.9709 H3O5S+ 1 114.9696 11.69
121.032 C4H9O2S+ 1 121.0318 1.74
124.9821 C2H6O2PS+ 1 124.9821 0.31
127.0155 C2H8O4P+ 1 127.0155 0.14
128.977 CH6O3PS+ 1 128.977 -0.12
136.9819 C3H6O2PS+ 1 136.9821 -1.14
141.0311 C3H10O4P+ 1 141.0311 0.19
142.9927 C2H8O3PS+ 1 142.9926 0.38
152.9779 C3H6O3PS+ 1 152.977 5.92
157.0082 C3H10O3PS+ 1 157.0083 -0.27
169.0082 C4H10O3PS+ 1 169.0083 -0.59
174.9746 C2H7O5S2+ 1 174.9729 9.7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
58.995 40751.1 21
59.9665 2397.2 1
61.0107 41604.5 22
62.0185 21218.8 11
62.9899 4815.1 2
64.9786 5713.2 3
74.9899 39157.8 21
75.0264 7964.6 4
77.0056 16453.4 8
78.9943 467515.5 250
80.9464 21839.3 11
90.9672 6951.9 3
93.0005 73664.2 39
94.9714 2443.6 1
96.9604 2176.2 1
97.0049 16758.5 8
98.9843 5372.3 2
104.9558 2835.1 1
108.9777 20129.2 10
112.9998 22423.2 12
114.9709 33902.3 18
121.032 9069 4
124.9821 24796.3 13
127.0155 1861296.2 999
128.977 152875.9 82
136.9819 4927.1 2
141.0311 8514.9 4
142.9927 471013.2 252
152.9779 2699.6 1
157.0082 7219.9 3
169.0082 13031.1 6
174.9746 2368.6 1
//
