ACCESSION: MSBNK-Eawag-EQ01125306
RECORD_TITLE: Fenthion Oxon; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0ffy-9700000000-2440ea8d551f08afbbc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.53
58.995 C2H3S+ 1 58.995 -0.41
65.0387 C5H5+ 1 65.0386 1.14
70.995 C3H3S+ 1 70.995 -0.29
77.0386 C6H5+ 1 77.0386 0.25
78.0464 C6H6+ 1 78.0464 0.09
78.9945 CH4O2P+ 1 78.9943 1.69
79.0543 C6H7+ 1 79.0542 1.48
89.0386 C7H5+ 1 89.0386 0.26
91.0542 C7H7+ 1 91.0542 0.09
93.0699 C7H9+ 1 93.0699 0.32
95.0491 C6H7O+ 1 95.0491 -0.27
97.0106 C5H5S+ 1 97.0106 -0.32
103.0543 C8H7+ 1 103.0542 0.74
104.0621 C8H8+ 1 104.0621 0.24
105.0701 C8H9+ 1 105.0699 2
107.0495 C7H7O+ 1 107.0491 3.35
109.0651 C7H9O+ 1 109.0648 2.77
110.0184 C6H6S+ 1 110.0185 -0.72
121.0105 C7H5S+ 1 121.0106 -0.81
121.0648 C8H9O+ 1 121.0648 0.47
122.0185 C7H6S+ 1 122.0185 0.21
127.0156 C2H8O4P+ 1 127.0155 0.65
135.026 C8H7S+ 1 135.0263 -2.32
138.0136 C7H6OS+ 1 138.0134 1.61
139.0211 C7H7OS+ 1 139.0212 -0.58
153.0371 C8H9OS+ 1 153.0369 1.28
154.045 C8H10OS+ 1 154.0447 2.28
168.9873 C7H6OPS+ 1 168.9871 0.73
183.0212 C8H8O3P+ 1 183.0206 3.61
185.9898 C7H7O2PS+ 1 185.9899 -0.23
200.9777 C7H6O3PS+ 1 200.977 3.54
216.0001 C8H9O3PS+ 1 216.0005 -1.53
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0385 7401023 180
58.995 14890023 364
65.0387 5746584.5 140
70.995 2144861 52
77.0386 14476123 354
78.0464 18016506 440
78.9945 2261894 55
79.0543 2734466.8 66
89.0386 2799411 68
91.0542 40849420 999
93.0699 7691708 188
95.0491 4467374 109
97.0106 37349584 913
103.0543 12171051 297
104.0621 11983387 293
105.0701 2857117 69
107.0495 2684443.8 65
109.0651 1946876 47
110.0184 7013089 171
121.0105 16260376 397
121.0648 2198583.5 53
122.0185 22057552 539
127.0156 6502544 159
135.026 5609684 137
138.0136 2871392.5 70
139.0211 6150080 150
153.0371 1680962.8 41
154.045 4066072.5 99
168.9873 3402340 83
183.0212 999721.6 24
185.9898 16786928 410
200.9777 3668865.8 89
216.0001 10726573 262
//
