ACCESSION: MSBNK-Eawag-EQ01125307
RECORD_TITLE: Fenthion Oxon; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11253
CH$NAME: Fenthion Oxon
CH$NAME: dimethyl (3-methyl-4-methylsulfanylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15O4PS
CH$EXACT_MASS: 262.0429
CH$SMILES: CC1=C(C=CC(=C1)OP(=O)(OC)OC)SC
CH$IUPAC: InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3
CH$LINK: CAS
6552-12-1
CH$LINK: PUBCHEM
CID:23046
CH$LINK: INCHIKEY
ZNRZGJAHNMGWQN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21567
AC$INSTRUMENT: Exploris 240 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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289
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 7.813 min
MS$FOCUSED_ION: BASE_PEAK 263.0501
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0501
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-00bc-9400000000-07165d027653697bb09a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.19
53.0386 C4H5+ 1 53.0386 -0.1
58.995 C2H3S+ 1 58.995 0.5
63.0227 C5H3+ 1 63.0229 -2.9
65.0385 C5H5+ 1 65.0386 -0.62
66.0463 C5H6+ 1 66.0464 -1.02
68.9796 C3HS+ 1 68.9793 3.47
70.9953 C3H3S+ 1 70.995 4.54
77.0386 C6H5+ 1 77.0386 -0.04
78.0464 C6H6+ 1 78.0464 0.48
78.9942 CH4O2P+ 1 78.9943 -1.88
79.0541 C6H7+ 1 79.0542 -1.7
89.0386 C7H5+ 1 89.0386 0.52
91.0542 C7H7+ 1 91.0542 -0.16
93.0698 C7H9+ 1 93.0699 -1.24
95.0489 C6H7O+ 1 95.0491 -2.28
96.0028 C5H4S+ 1 96.0028 -0.42
97.0107 C5H5S+ 1 97.0106 0.08
103.0544 C8H7+ 1 103.0542 1.55
104.0621 C8H8+ 1 104.0621 0.38
105.0702 C8H9+ 1 105.0699 3.45
107.0493 C7H7O+ 1 107.0491 1.36
109.0109 C6H5S+ 1 109.0106 2.19
110.0183 C6H6S+ 1 110.0185 -1.97
111.0265 C6H7S+ 1 111.0263 1.91
121.0106 C7H5S+ 1 121.0106 -0.69
122.0186 C7H6S+ 1 122.0185 0.77
127.0155 C2H8O4P+ 1 127.0155 0.41
135.0265 C8H7S+ 1 135.0263 1.75
139.0217 C7H7OS+ 1 139.0212 3.15
153.0099 C7H6O2P+ 1 153.01 -0.72
168.9872 C7H6OPS+ 1 168.9871 0.46
185.9901 C7H7O2PS+ 1 185.9899 1.17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
51.0229 4121461 142
53.0386 10333843 358
58.995 10263988 355
63.0227 1073805.5 37
65.0385 15156366 525
66.0463 4543052 157
68.9796 1195484.8 41
70.9953 1327069.2 46
77.0386 22701920 787
78.0464 27951378 969
78.9942 2439355.5 84
79.0541 2118759.8 73
89.0386 1877100.1 65
91.0542 27759918 962
93.0698 1508778.2 52
95.0489 4864995.5 168
96.0028 1312585.5 45
97.0107 20849390 723
103.0544 8555103 296
104.0621 3148557 109
105.0702 1119802.5 38
107.0493 2084394.4 72
109.0109 3498007 121
110.0183 6016759.5 208
111.0265 2087293.8 72
121.0106 28805300 999
122.0186 7236434.5 250
127.0155 1606812.2 55
135.0265 2148287.8 74
139.0217 3366870.2 116
153.0099 2340580 81
168.9872 1623448 56
185.9901 1826481.1 63
//
