ACCESSION: MSBNK-Eawag-EQ311506
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-01ox-6900000000-80ce5f0f59ebc4a62681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9452 PS+ 1 62.9453 -0.7
63.0229 C5H3+ 1 63.0229 -0.58
64.0308 C5H4+ 2 64.0308 0.29
64.9787 H2O2P+ 1 64.9787 -0.65
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.63
68.0257 C4H4O+ 2 68.0257 0.64
68.9792 C3HS+ 1 68.9793 -2.28
74.015 C6H2+ 1 74.0151 -1.51
75.0229 C6H3+ 1 75.0229 -0.89
76.0306 C6H4+ 1 76.0308 -1.99
77.0383 C6H5+ 1 77.0386 -2.94
78.0337 C5H4N+ 1 78.0338 -1.22
78.0462 C6H6+ 1 78.0464 -2.97
78.9401 OPS+ 1 78.9402 -1.25
79.0178 C5H3O+ 2 79.0178 -0.52
79.0542 C6H7+ 2 79.0542 -0.97
81.0335 C5H5O+ 2 81.0335 -0.14
82.0412 C5H6O+ 1 82.0413 -1.9
84.0027 C4H4S+ 1 84.0028 -1.58
91.0542 C7H7+ 2 91.0542 -0.73
92.0256 C6H4O+ 2 92.0257 -0.83
93.0335 C6H5O+ 2 93.0335 -0.01
94.0412 C6H6O+ 2 94.0413 -0.81
95.049 C6H7O+ 2 95.0491 -1.28
96.0027 C5H4S+ 2 96.0028 -1.17
96.9506 H2O2PS+ 1 96.9508 -1.58
97.0106 C5H5S+ 2 97.0106 -0.49
98.0184 C5H6S+ 2 98.0185 -1.05
98.9841 H4O4P+ 1 98.9842 -0.93
100.0071 C4H5OP+ 1 100.0073 -1.53
107.0492 C7H7O+ 2 107.0491 0.46
108.0027 C6H4S+ 2 108.0028 -1.13
109.0106 C6H5S+ 2 109.0106 -0.8
109.0283 C6H5O2+ 2 109.0284 -0.6
110.0184 C6H6S+ 2 110.0185 -0.84
110.0361 C6H6O2+ 2 110.0362 -1.01
111.0439 C6H7O2+ 2 111.0441 -0.95
114.9612 H4O3PS+ 1 114.9613 -1.11
120.0568 C8H8O+ 2 120.057 -1.05
121.0395 C6H5N2O+ 2 121.0396 -0.82
123.0313 C6H5NO2+ 1 123.0315 -1.38
123.9975 C6H4OS+ 2 123.9977 -1.99
125.0054 C6H5OS+ 2 125.0056 -0.98
126.0132 C6H6OS+ 2 126.0134 -1.49
127.0212 C6H7OS+ 2 127.0212 -0.1
128.0019 C5H5O2P+ 1 128.0022 -1.86
132.9719 H6O4PS+ 1 132.9719 -0.17
137.0167 C6H5N2S+ 2 137.0168 -0.77
138.9943 C6H4O2P+ 1 138.9943 -0.38
139.0085 C6H5NOS+ 1 139.0086 -1.05
140.0341 C6H6NO3+ 1 140.0342 -1.07
150.0298 C6H4N3O2+ 2 150.0298 0.11
153.9954 C6H4NO2S+ 1 153.9957 -1.99
154.9714 C6H4OPS+ 1 154.9715 -0.7
155.997 C6H5O3P+ 1 155.9971 -0.59
156.0112 C6H6NO2S+ 1 156.0114 -1.38
170.9663 C6H4O2PS+ 1 170.9664 -0.43
171.974 C6H5O2PS+ 1 171.9742 -1.15
174.0075 C6H7O4P+ 1 174.0076 -0.84
184.9871 C6H4NO4P+ 2 184.9872 -0.68
187.969 C6H5O3PS+ 1 187.9692 -0.65
188.9769 C6H6O3PS+ 1 188.977 -0.57
189.9847 C6H7O3PS+ 1 189.9848 -0.7
198.9728 C10HNO2S+ 1 198.9723 2.81
200.9644 C6H4NO3PS+ 2 200.9644 -0.16
201.0053 C10H3NO4+ 1 201.0057 -1.89
202.9974 C10H3O5+ 2 202.9975 -0.24
204.9717 C6H6O4PS+ 1 204.9719 -1.04
205.9792 C6H7O4PS+ 1 205.9797 -2.47
218.9745 C10H3O4S+ 2 218.9747 -0.85
221.9749 C6H7O5PS+ 1 221.9746 1.39
235.9775 C10H4O5S+ 2 235.9774 0.57
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
62.9452 84653.9 11
63.0229 99628.4 13
64.0308 66078.1 8
64.9787 553340.2 75
65.0385 762131.2 103
66.0464 859318.9 117
68.0257 57290.7 7
68.9792 16158.3 2
74.015 12412.6 1
75.0229 584658.2 79
76.0306 51387 6
77.0383 10846.1 1
78.0337 14416.3 1
78.0462 10764.3 1
78.9401 31289.8 4
79.0178 15974.2 2
79.0542 10375.6 1
81.0335 129502.4 17
82.0412 38140.8 5
84.0027 95171.7 12
91.0542 28328.3 3
92.0256 409156.5 55
93.0335 55024.7 7
94.0412 7337123.2 999
95.049 81147.3 11
96.0027 76040.6 10
96.9506 38771.6 5
97.0106 303738.3 41
98.0184 40763.5 5
98.9841 274637.4 37
100.0071 59478.2 8
107.0492 25674.9 3
108.0027 95290.1 12
109.0106 485988.8 66
109.0283 261295.2 35
110.0184 2936988.4 399
110.0361 221170 30
111.0439 588479.3 80
114.9612 3875442.4 527
120.0568 9502.2 1
121.0395 595207.7 81
122.9898 174095.7809 23
123.0313 3260217.8 443
123.9975 77931.3 10
125.0054 569347.7 77
126.0132 84943.9 11
127.0212 50213.2 6
128.0019 49628.7 6
132.9719 68896.5 9
137.0167 48171.8 6
138.9943 207428.1 28
139.0085 313243.7 42
140.0341 255653.9 34
150.0298 217621.1 29
153.9954 10463.3 1
154.9714 472904.7 64
155.997 212993.2 29
156.0112 34600.7 4
170.9663 58483.3 7
171.974 642907 87
174.0075 570360.7 77
184.9871 15082.8 2
187.969 9569.5 1
188.9769 56930.8 7
189.9847 90712.5 12
198.9728 29797.3 4
200.9644 28589.5 3
201.0053 11311.5 1
202.9974 88455.8 12
204.9717 9008.1 1
205.9792 14711.7 2
218.9745 48223.1 6
221.9749 7625.4 1
235.9775 10706.2 1
//
