ACCESSION: MSBNK-Athens_Univ-AU302706
RECORD_TITLE: Omethoate; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.8 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3027
CH$NAME: Omethoate
CH$NAME: 2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H12NO4PS
CH$EXACT_MASS: 213.0224655
CH$SMILES: CNC(=O)CSP(=O)(OC)OC
CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
CH$LINK: CAS
1113-02-6
CH$LINK: CHEBI
38730
CH$LINK: KEGG
C18662
CH$LINK: PUBCHEM
CID:14210
CH$LINK: INCHIKEY
PZXOQEXFMJCDPG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13574
CH$LINK: COMPTOX
DTXSID4037580
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.5-27.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.289 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 214.0291
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0297
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0fdo-0900000000-1e16773eb212a8d3a10c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.01 C2H5S+ 1 61.0106 -10.8
63.0064 C2H5[34]S+ 1 63.007 -10.09
72.0439 C3H6NO+ 1 72.0444 -7.34
76.0207 C2H6NS+ 1 76.0215 -11.04
78.9945 CH4O2P+ 1 78.9943 2.39
88.0218 C3H6NS+ 1 88.0215 2.75
104.0173 C3H6NOS+ 1 104.0165 7.99
109.0044 C2H6O3P+ 1 109.0049 -4.94
111.022 C5H6NP+ 2 111.0232 -11.42
124.9813 C2H6O2PS+ 2 124.9821 -5.72
125.9833 C[13]CH6O2PS+ 1 125.986 -21.16
126.9768 C2H6O2P[34]S+ 1 126.9784 -12.63
127.0151 C2H8O4P+ 2 127.0155 -3.23
128.0182 C[13]CH8O4P+ 1 128.0194 -9.42
128.976 CH6O3PS+ 2 128.977 -7.22
140.9747 C5H2O3P+ 2 140.9736 7.56
142.9916 C5H4O3P+ 2 142.9893 16.22
143.9942 C4[13]CH4O3P+ 1 143.9932 7.23
144.9873 C5H6OPS+ 1 144.9871 0.81
150.0299 C4H9NO3P+ 2 150.0315 -10.23
154.9915 C3H8O3PS+ 1 154.9926 -7.12
155.9943 C2[13]CH8O3PS+ 1 155.9965 -14.59
156.9875 C3H8O3P[34]S+ 1 156.989 -9.19
157.0064 C3H10O3PS+ 1 157.0083 -12.12
173.0019 C3H10O4PS+ 1 173.0032 -7.25
182.0016 C4H9NO3PS+ 1 182.0035 -10.56
182.9865 C4H8O4PS+ 1 182.9875 -5.66
183.9906 C3[13]CH8O4PS+ 1 183.9914 -4.85
184.9826 C4H8O4P[34]S+ 1 184.9839 -6.95
196.0179 C5H11NO3PS+ 1 196.0192 -6.41
197.0201 C4[13]CH11NO3PS+ 1 197.0231 -15.19
198.0148 C5H11NO3P[34]S+ 1 198.0155 -3.79
214.0287 C5H13NO4PS+ 1 214.0297 -4.71
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
61.01 16916 128
63.0064 832 6
72.0439 6780 51
76.0207 2664 20
78.9945 1880 14
88.0218 2100 15
104.0173 3808 28
109.0044 1284 9
111.022 1000 7
124.9813 70656 535
125.9833 1780 13
126.9768 2536 19
127.0151 47036 356
128.0182 1164 8
128.976 1124 8
140.9747 864 6
142.9916 131704 999
143.9942 5312 40
144.9873 7960 60
150.0299 1136 8
154.9915 73840 560
155.9943 2396 18
156.9875 2472 18
157.0064 860 6
173.0019 10956 83
182.0016 4412 33
182.9865 54868 416
183.9906 3568 27
184.9826 1932 14
196.0179 22504 170
197.0201 784 5
198.0148 664 5
214.0287 6524 49
//
