ACCESSION: MSBNK-Eawag-EQ311505
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3115
CH$NAME: Parathion
CH$NAME: diethoxy-(4-nitrophenoxy)-sulfanylidene-$l^{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14NO5PS
CH$EXACT_MASS: 291.03303
CH$SMILES: S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC
CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
CH$LINK: CAS
56-38-2
CH$LINK: CHEBI
27928
CH$LINK: HMDB
HMDB01355
CH$LINK: KEGG
C06604
CH$LINK: PUBCHEM
CID:991
CH$LINK: INCHIKEY
LCCNCVORNKJIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13844817
CH$LINK: COMPTOX
DTXSID7021100
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 12.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.0402
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0403
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-01vo-4900000000-c58ec980fa6b4210133c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9453 PS+ 1 62.9453 -0.38
63.0228 C5H3+ 1 63.0229 -1.85
64.0307 C5H4+ 1 64.0308 -0.34
64.9787 H2O2P+ 1 64.9787 -0.65
65.0385 C5H5+ 1 65.0386 -1.18
66.0464 C5H6+ 1 66.0464 -0.78
68.0256 C4H4O+ 1 68.0257 -1.27
68.9793 C3HS+ 1 68.9793 -0.54
75.0229 C6H3+ 1 75.0229 -1.02
78.0339 C5H4N+ 1 78.0338 0.31
78.0464 C6H6+ 2 78.0464 0.36
78.9401 OPS+ 1 78.9402 -1
79.0178 C5H3O+ 2 79.0178 -0.65
80.0494 C5H6N+ 1 80.0495 -0.32
80.9734 H2O3P+ 1 80.9736 -2.06
81.0334 C5H5O+ 1 81.0335 -1.37
82.0413 C5H6O+ 2 82.0413 -0.2
84.0028 C4H4S+ 2 84.0028 -0.74
91.0542 C7H7+ 2 91.0542 -0.62
92.0255 C6H4O+ 2 92.0257 -1.26
93.0334 C6H5O+ 2 93.0335 -0.98
94.0412 C6H6O+ 2 94.0413 -0.92
95.0489 C6H7O+ 1 95.0491 -2.54
96.0027 C5H4S+ 1 96.0028 -1.8
96.9506 H2O2PS+ 1 96.9508 -1.58
97.0105 C5H5S+ 2 97.0106 -1.01
98.0183 C5H6S+ 2 98.0185 -1.45
98.9841 H4O4P+ 1 98.9842 -0.82
100.0073 C4H5OP+ 1 100.0073 0.57
105.0697 C8H9+ 2 105.0699 -1.21
107.0491 C7H7O+ 2 107.0491 -0.57
108.0028 C6H4S+ 2 108.0028 0.07
109.0106 C6H5S+ 2 109.0106 -0.44
109.0282 C6H5O2+ 2 109.0284 -1.61
110.0184 C6H6S+ 2 110.0185 -1.02
110.0361 C6H6O2+ 2 110.0362 -1.46
111.0439 C6H7O2+ 2 111.0441 -1.31
114.9612 H4O3PS+ 1 114.9613 -1.2
120.0569 C8H8O+ 2 120.057 -0.47
121.0395 C6H5N2O+ 2 121.0396 -1.15
123.0313 C6H5NO2+ 1 123.0315 -1.46
123.9976 C6H4OS+ 2 123.9977 -0.7
125.0054 C6H5OS+ 2 125.0056 -1.22
126.0132 C6H6OS+ 2 126.0134 -1.33
127.021 C6H7OS+ 2 127.0212 -1.67
128.0021 C5H5O2P+ 1 128.0022 -0.61
132.9717 H6O4PS+ 2 132.9719 -1.52
137.0166 C6H5N2S+ 2 137.0168 -1.5
138.0009 C6H4NOS+ 1 138.0008 0.5
138.9943 C6H4O2P+ 1 138.9943 -0.59
139.0085 C6H5NOS+ 1 139.0086 -1.05
140.034 C6H6NO3+ 1 140.0342 -1.28
150.0297 C6H4N3O2+ 1 150.0298 -0.42
153.9956 C6H4NO2S+ 1 153.9957 -1.14
154.9714 C6H4OPS+ 1 154.9715 -0.7
155.997 C6H5O3P+ 1 155.9971 -0.59
156.0112 C6H6NO2S+ 1 156.0114 -1.19
170.9662 C6H4O2PS+ 1 170.9664 -1.37
171.9741 C6H5O2PS+ 1 171.9742 -0.98
174.0075 C6H7O4P+ 1 174.0076 -0.79
184.9872 C6H4NO4P+ 2 184.9872 -0.46
187.969 C6H5O3PS+ 1 187.9692 -0.81
188.9767 C6H6O3PS+ 1 188.977 -1.26
189.9847 C6H7O3PS+ 1 189.9848 -0.6
198.9728 C10HNO2S+ 1 198.9723 2.91
200.9646 C6H4NO3PS+ 2 200.9644 1.13
201.006 C10H3NO4+ 1 201.0057 1.65
202.9976 C10H3O5+ 2 202.9975 0.35
204.9721 C6H6O4PS+ 1 204.9719 0.82
205.9795 C6H7O4PS+ 1 205.9797 -0.91
216.9831 C10H3NO3S+ 1 216.9828 1.27
217.9675 C6H5NO4PS+ 2 217.9671 1.51
218.9749 C6H6NO4PS+ 2 218.975 -0.53
220.0001 C10H4O6+ 2 220.0002 -0.45
221.9747 C6H7O5PS+ 1 221.9746 0.44
235.9775 C10H4O5S+ 2 235.9774 0.32
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
62.9453 29050.3 3
63.0228 16806.1 2
64.0307 36431 4
64.9787 244879.9 31
65.0385 289622.6 37
66.0464 315485 40
68.0256 9097.6 1
68.9793 13787.5 1
75.0229 262940.4 34
78.0339 34552.6 4
78.0464 10183.9 1
78.9401 12367 1
79.0178 30183.4 3
80.0494 11597.7 1
80.9734 8032.6 1
81.0334 54483.8 7
82.0413 33783.1 4
84.0028 51980.1 6
91.0542 16798 2
92.0255 244818.9 31
93.0334 34460.1 4
94.0412 7706641.8 999
95.0489 27812.6 3
96.0027 63330.9 8
96.9506 45794.8 5
97.0105 131793.6 17
98.0183 33869.3 4
98.9841 227394.8 29
100.0073 14429.5 1
105.0697 28816.2 3
107.0491 26719.4 3
108.0028 54510.1 7
109.0106 258390.8 33
109.0282 114630.2 14
110.0184 3739416.7 484
110.0361 214092.5 27
111.0439 307960.4 39
114.9612 4610207.2 597
120.0569 12325.1 1
121.0395 372192.5 48
123.0313 4548853.4 589
123.9976 91956.9 11
125.0054 610871.7 79
126.0132 189985.9 24
127.021 52804.7 6
128.0021 46129.4 5
132.9717 49915.2 6
137.0166 37410.3 4
138.0009 40301.4 5
138.9943 130550.6 16
139.0085 459206.1 59
140.034 1016385.8 131
150.0297 308328.8 39
153.9956 112128.2 14
154.9714 281216.2 36
155.997 191906.5 24
156.0112 275517.6 35
170.9662 61475.9 7
171.9741 1319739.5 171
174.0075 1104652.2 143
184.9872 43196.9 5
187.969 34446.3 4
188.9767 123317 15
189.9847 572734.4 74
198.9728 29872.6 3
200.9646 49660.1 6
201.006 10894.2 1
202.9976 163050.9 21
204.9721 32812.2 4
205.9795 87900.6 11
216.9831 10930.7 1
217.9675 13313.7 1
218.9749 158055.4 20
220.0001 84988.2 11
221.9747 14763.5 1
235.9775 284999.3 36
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