ACCESSION: MSBNK-Athens_Univ-AU301405
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.21
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3014
CH$NAME: Fenthion-sulfoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O4PS2
CH$EXACT_MASS: 294.0149376
CH$SMILES: Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC
CH$IUPAC: InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3
CH$LINK: CAS
3761-41-9
CH$LINK: PUBCHEM
CID:19577
CH$LINK: INCHIKEY
DLAPIMGBBDILHJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
18444
CH$LINK: COMPTOX
DTXSID9058076
AC$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 50 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$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$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 295.0218
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0uk9-0900000000-793ce83db5ff86c90d8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0064 C9H+ 2 109.0073 -7.66
110.0178 C6H6S+ 1 110.0185 -5.79
121.0095 C7H5S+ 3 121.0106 -9.38
121.065 C8H9O+ 2 121.0648 1.77
122.0176 C7H6S+ 3 122.0185 -6.89
122.0728 C8H10O+ 2 122.0726 1.85
123.0062 H12OPS2+ 2 123.0062 0.57
123.0248 H12O3PS+ 3 123.0239 6.82
124.0339 C7H8S+ 2 124.0341 -1.64
124.9809 C2H6O2PS+ 2 124.9821 -9.28
125.0408 C7H9S+ 3 125.0419 -9.07
125.9849 C5H3O2P+ 1 125.9865 -12.72
126.0124 C6H6OS+ 2 126.0134 -7.88
126.9698 C5H3S2+ 1 126.9671 21.27
126.9764 C5H4PS+ 1 126.9766 -1.43
127.0156 C2H8O4P+ 2 127.0155 0.84
134.017 CH11O3PS+ 2 134.0161 6.45
135.0253 C8H7S+ 2 135.0263 -7.16
135.9955 H9O4PS+ 3 135.9954 1.23
136.0324 CH13O3PS+ 2 136.0318 4.52
137.0045 C7H5OS+ 3 137.0056 -7.43
137.0409 C8H9S+ 2 137.0419 -7.9
138.013 C7H6OS+ 3 138.0134 -2.62
138.0461 CH15O3PS+ 2 138.0474 -9.45
138.9743 C9P+ 2 138.9732 7.57
139.0203 C7H7OS+ 3 139.0212 -6.43
140.9821 C6H5S2+ 2 140.9827 -4.74
141.9886 C9H2S+ 2 141.9872 10.16
142.9766 C2H8OPS2+ 2 142.9749 12.4
142.9916 C2H8O3PS+ 2 142.9926 -7.06
151.0558 C2H16O3PS+ 2 151.0552 3.48
151.9749 C7H4S2+ 3 151.9749 0.03
152.9815 H10O3PS2+ 3 152.9803 7.36
153.0359 C8H9OS+ 2 153.0369 -6.59
153.9883 H11O3PS2+ 4 153.9882 0.79
154.0413 CH15O4PS+ 3 154.0423 -6.36
154.9751 H10O3PS[34]S+ 1 154.9767 -10.19
154.9962 H12O3PS2+ 4 154.996 1.02
155.0138 C10H3O2+ 3 155.0128 6.79
155.9862 C6H4O3S+ 3 155.9876 -8.85
166.9973 C8H7S2+ 2 166.9984 -6.66
167.9782 C7H5OPS+ 2 167.9793 -6.52
168.0048 CH13O3PS2+ 2 168.0038 5.71
169.0127 CH14O3PS2+ 2 169.0116 6.12
169.9879 C7H6OS2+ 2 169.9855 14.65
170.0179 CH15O3PS2+ 2 170.0195 -9.3
170.9909 H12O4PS2+ 4 170.9909 -0.3
171.0098 C7H7O3S+ 3 171.011 -7.37
184.9812 C7H6O2PS+ 3 184.9821 -4.5
185.9889 C7H7O2PS+ 2 185.9899 -5.56
186.942 C6H4OPS2+ 2 186.9436 -8.64
198.9435 C7H4OPS2+ 2 198.9436 -0.43
198.9967 C8H8O2PS+ 2 198.9977 -5.12
199.0498 C9H12O3P+ 2 199.0519 -10.45
200.0041 C8H9O2PS+ 1 200.0055 -7.06
200.9599 C7H6OPS2+ 3 200.9592 3.43
201.0101 C8H10O2PS+ 1 201.0134 -16.45
202.9928 C7H8O3PS+ 3 202.9926 0.93
213.0109 C9H10O2PS+ 1 213.0134 -11.41
214.9386 C7H4O2PS2+ 2 214.9385 0.49
215.9467 C7H5O2PS2+ 3 215.9463 1.76
217.007 C8H10O3PS+ 2 217.0083 -5.87
230.9686 C8H8O2PS2+ 1 230.9698 -5.09
231.0228 C9H12O3PS+ 2 231.0239 -5.06
262.9948 C9H12O3PS2+ 1 262.996 -4.54
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
109.0064 692 55
110.0178 344 27
121.0095 4820 388
121.065 420 33
122.0176 1844 148
122.0728 380 30
123.0062 396 31
123.0248 1536 123
124.0339 496 39
124.9809 9232 744
125.0408 680 54
125.9849 448 36
126.0124 600 48
126.9698 348 28
126.9764 772 62
127.0156 888 71
134.017 648 52
135.0253 2424 195
135.9955 748 60
136.0324 1348 108
137.0045 2652 213
137.0409 832 67
138.013 936 75
138.0461 380 30
138.9743 356 28
139.0203 956 77
140.9821 2240 180
141.9886 1048 84
142.9766 300 24
142.9916 4332 349
151.0558 924 74
151.9749 640 51
152.9815 12396 999
153.0359 688 55
153.9883 3956 318
154.0413 492 39
154.9751 1568 126
154.9962 884 71
155.0138 460 37
155.9862 380 30
166.9973 388 31
167.9782 1068 86
168.0048 384 30
169.0127 5292 426
169.9879 2116 170
170.0179 956 77
170.9909 980 78
171.0098 544 43
184.9812 756 60
185.9889 412 33
186.942 300 24
198.9435 1252 100
198.9967 380 30
199.0498 508 40
200.0041 2496 201
200.9599 536 43
201.0101 352 28
202.9928 916 73
213.0109 512 41
214.9386 328 26
215.9467 464 37
217.007 448 36
230.9686 604 48
231.0228 300 24
262.9948 596 48
//
