ACCESSION: MSBNK-LCSB-LU127106
RECORD_TITLE: Demeton-S-methylsulphon; LC-ESI-QFT; MS2; CE: 90; 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 5742
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5740
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 6305201.5
MS$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$SPLASH: splash10-004i-5900000000-5975b1935afa568fb654
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.06
58.995 C2H3S+ 1 58.995 0.06
59.9663 COS+ 1 59.9664 -1.52
61.0106 C2H5S+ 1 61.0106 -0.26
62.0185 C2H6S+ 1 62.0185 -0.19
62.9899 CH3OS+ 1 62.9899 0.26
64.9787 H2O2P+ 1 64.9787 -0.56
74.9899 C2H3OS+ 1 74.9899 -0.09
75.0263 C3H7S+ 1 75.0263 0.61
77.0055 C2H5OS+ 1 77.0056 -0.9
78.9943 CH4O2P+ 1 78.9943 -0.08
80.9464 HOS2+ 1 80.9463 0.52
90.967 C2H3S2+ 1 90.9671 -0.42
93.0005 C2H5O2S+ 1 93.0005 0.49
94.9716 CH4OPS+ 1 94.9715 0.81
96.9604 HO4S+ 1 96.959 14.14
97.0049 CH6O3P+ 1 97.0049 0.18
98.9843 H4O4P+ 1 98.9842 1.49
108.9776 C2H5OS2+ 1 108.9776 -0.28
112.9999 CH6O4P+ 1 112.9998 0.32
114.9709 H3O5S+ 1 114.9696 11.69
124.982 C2H6O2PS+ 1 124.9821 -0.3
127.0155 C2H8O4P+ 1 127.0155 0.08
128.977 CH6O3PS+ 1 128.977 0
141.0312 C3H10O4P+ 1 141.0311 0.73
142.9927 C2H8O3PS+ 1 142.9926 0.38
145.0265 C2H10O5P+ 2 145.026 2.96
157.0081 C3H10O3PS+ 1 157.0083 -0.95
174.974 C2H7O5S2+ 1 174.9729 5.95
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0022 2365.8 1
58.995 58269.5 44
59.9663 2367.9 1
61.0106 32579.8 25
62.0185 26125.1 20
62.9899 6448.6 4
64.9787 11831.8 9
74.9899 39111 30
75.0263 3459.6 2
77.0055 11035.4 8
78.9943 703290.6 539
80.9464 29352 22
90.967 7087.2 5
93.0005 40193.2 30
94.9716 2632.5 2
96.9604 3167.9 2
97.0049 37946.6 29
98.9843 10661.6 8
108.9776 9852.7 7
112.9999 29541.1 22
114.9709 40744.4 31
124.982 10424.6 8
127.0155 1301587.5 999
128.977 131096.2 100
141.0312 4881.3 3
142.9927 216275.7 165
145.0265 2815.5 2
157.0081 4704 3
174.974 2754.7 2
//
