ACCESSION: MSBNK-Eawag-EQ01125305
RECORD_TITLE: Fenthion Oxon; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0fr7-8930000000-9daa9d8f7258310b3040
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.19
58.995 C2H3S+ 1 58.995 -0.02
65.0385 C5H5+ 1 65.0386 -0.74
70.9951 C3H3S+ 1 70.995 1.54
77.0384 C6H5+ 1 77.0386 -1.93
78.0464 C6H6+ 1 78.0464 -0.01
78.9947 CH4O2P+ 1 78.9943 4.4
79.0543 C6H7+ 1 79.0542 0.9
89.0385 C7H5+ 1 89.0386 -1.37
91.0542 C7H7+ 1 91.0542 0.01
93.0699 C7H9+ 1 93.0699 -0.01
95.0494 C6H7O+ 1 95.0491 2.54
97.0106 C5H5S+ 1 97.0106 -0.39
103.0542 C8H7+ 1 103.0542 -0.3
104.0621 C8H8+ 1 104.0621 0.02
105.0701 C8H9+ 1 105.0699 2.36
107.0493 C7H7O+ 1 107.0491 1.22
109.0648 C7H9O+ 1 109.0648 0.39
110.0184 C6H6S+ 1 110.0185 -0.31
121.0107 C7H5S+ 1 121.0106 0.07
121.0647 C8H9O+ 1 121.0648 -0.61
122.0185 C7H6S+ 1 122.0185 -0.1
127.0156 C2H8O4P+ 1 127.0155 1.01
135.0264 C8H7S+ 1 135.0263 0.5
136.0345 C8H8S+ 1 136.0341 2.76
137.0418 C8H9S+ 1 137.0419 -1.02
138.0136 C7H6OS+ 1 138.0134 1.39
139.0213 C7H7OS+ 1 139.0212 0.96
153.0099 C7H6O2P+ 1 153.01 -0.62
154.0443 C8H10OS+ 1 154.0447 -2.58
168.9874 C7H6OPS+ 1 168.9871 1.63
183.0203 C8H8O3P+ 1 183.0206 -1.64
185.99 C7H7O2PS+ 1 185.9899 0.43
200.9768 C7H6O3PS+ 1 200.977 -1.02
216.0006 C8H9O3PS+ 1 216.0005 0.45
231.0243 C9H12O3PS+ 1 231.0239 1.81
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0386 4172276 73
58.995 19321190 338
65.0385 1252236.8 21
70.9951 2844694.2 49
77.0384 8576748 150
78.0464 9201611 161
78.9947 2155547.2 37
79.0543 2778752.5 48
89.0385 1293340.8 22
91.0542 43880808 769
93.0699 16627282 291
95.0494 2656077.8 46
97.0106 42138304 739
103.0542 16536326 290
104.0621 20159100 353
105.0701 3333246.5 58
107.0493 2038484.1 35
109.0648 3155820.2 55
110.0184 4468753 78
121.0107 6830595 119
121.0647 2761049 48
122.0185 27219382 477
127.0156 8657935 151
135.0264 8020203.5 140
136.0345 1663138.2 29
137.0418 5636687 98
138.0136 3745089.8 65
139.0213 3704202.8 64
153.0099 3754711 65
154.0443 7605215.5 133
168.9874 3717781.8 65
183.0203 2541725.8 44
185.99 29418466 516
200.9768 4738743 83
216.0006 56953340 999
231.0243 2810822 49
//
