ACCESSION: MSBNK-Eawag-EQ01124706
RECORD_TITLE: Fenamiphos; 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 11247
CH$NAME: Fenamiphos
CH$NAME: N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22NO3PS
CH$EXACT_MASS: 303.1058
CH$SMILES: CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C
CH$IUPAC: InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)
CH$LINK: CAS
22224-92-6
CH$LINK: CHEBI
38680
CH$LINK: KEGG
C18659
CH$LINK: PUBCHEM
CID:31070
CH$LINK: INCHIKEY
ZCJPOPBZHLUFHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28827
AC$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 50-331
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 10.489 min
MS$FOCUSED_ION: BASE_PEAK 304.1128
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1131
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$SPLASH: splash10-0udi-4980000000-a81e3967fb873652f9af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.11
58.995 C2H3S+ 1 58.995 -0.15
60.0806 C3H10N+ 1 60.0808 -3.18
77.0383 C6H5+ 1 77.0386 -3.02
78.0464 C6H6+ 2 78.0464 -0.1
79.0541 C6H7+ 1 79.0542 -1.12
79.9897 C4O2+ 2 79.9893 4.97
91.0541 C7H7+ 1 91.0542 -1.67
93.0695 C7H9+ 1 93.0699 -3.7
95.0493 C6H7O+ 2 95.0491 1.18
97.0106 C5H5S+ 2 97.0106 -0.39
103.0542 C8H7+ 2 103.0542 0
104.0618 C8H8+ 1 104.0621 -2.55
107.049 C7H7O+ 2 107.0491 -0.99
108.0568 C7H8O+ 2 108.057 -1.25
109.0108 C6H5S+ 2 109.0106 1.42
110.0184 C6H6S+ 2 110.0185 -0.38
111.0266 C6H7S+ 2 111.0263 2.74
122.0185 C7H6S+ 2 122.0185 -0.04
125.0419 C7H9S+ 2 125.0419 -0.07
135.0259 C8H7S+ 1 135.0263 -2.89
137.0056 C7H5OS+ 2 137.0056 -0.07
137.042 C8H9S+ 2 137.0419 0.31
138.0133 C7H6OS+ 2 138.0134 -0.38
139.0211 C7H7OS+ 2 139.0212 -0.47
153.0366 C8H9OS+ 2 153.0369 -1.81
168.9872 C7H6OPS+ 1 168.9871 0.46
169.0049 C7H6O3P+ 1 169.0049 0.2
184.9821 C7H6O2PS+ 1 184.9821 0.09
198.9982 C8H8O2PS+ 1 198.9977 2.35
201.9847 C7H7O3PS+ 2 201.9848 -0.62
202.9925 C7H8O3PS+ 2 202.9926 -0.52
214.9928 C8H8O3PS+ 1 214.9926 0.79
217.0086 C8H10O3PS+ 1 217.0083 1.66
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0385 1061663.5 17
58.995 3274649.8 54
60.0806 556329.8 9
77.0383 2560720.5 42
78.0464 2324754.8 38
79.0541 5067942.5 83
79.9897 1124491.2 18
91.0541 8029790 132
93.0695 2492201.8 41
95.0493 698461.6 11
97.0106 9866350 162
103.0542 2706263.8 44
104.0618 3195511.2 52
107.049 9094221 150
108.0568 7011589.5 115
109.0108 1029698.1 17
110.0184 4444190 73
111.0266 1981420.5 32
122.0185 9054430 149
125.0419 1375346.5 22
135.0259 1874066.2 30
137.0056 629376.7 10
137.042 1352064.2 22
138.0133 8933111 147
139.0211 2413496.2 39
153.0366 5091670.5 84
168.9872 4071182 67
169.0049 6076675 100
184.9821 2958602.2 48
198.9982 1122912.1 18
201.9847 60479648 999
202.9925 1899765.8 31
214.9928 1291070.4 21
217.0086 3758081.5 62
//
