ACCESSION: MSBNK-Eawag-EQ01124704
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-014i-0290000000-0c2a2c8d26670b6d5cc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9949 C2H3S+ 1 58.995 -0.86
60.0808 C3H10N+ 1 60.0808 1.2
79.0541 C6H7+ 1 79.0542 -1.41
79.9892 C4O2+ 1 79.9893 -1.33
91.0539 C7H7+ 1 91.0542 -3.68
93.0697 C7H9+ 1 93.0699 -1.73
97.0103 C5H5S+ 1 97.0106 -3.3
98.0001 H5NO3P+ 2 98.0002 -0.54
103.0544 C8H7+ 2 103.0542 1.7
104.0617 C8H8+ 1 104.0621 -3.14
107.049 C7H7O+ 2 107.0491 -1.56
108.0568 C7H8O+ 2 108.057 -1.18
109.0647 C7H9O+ 2 109.0648 -1.08
137.0418 C8H9S+ 2 137.0419 -1.36
139.0208 C7H7OS+ 1 139.0212 -3.1
153.0369 C8H9OS+ 2 153.0369 -0.02
155.0522 C8H11OS+ 2 155.0525 -1.76
168.9875 C7H6OPS+ 1 168.9871 1.9
184.982 C7H6O2PS+ 1 184.9821 -0.08
198.9979 C8H8O2PS+ 1 198.9977 0.74
201.9847 C7H7O3PS+ 2 201.9848 -0.54
202.9927 C7H8O3PS+ 2 202.9926 0.23
217.0082 C8H10O3PS+ 1 217.0083 -0.52
230.0153 C9H11O3PS+ 1 230.0161 -3.63
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.9949 1557204.2 11
60.0808 4584870.5 35
79.0541 1106494.2 8
79.9892 626813.2 4
91.0539 747130 5
93.0697 1072260 8
97.0103 2687730.8 20
98.0001 709498.1 5
103.0544 1217562.4 9
104.0617 623244.2 4
107.049 7052743 54
108.0568 2162435.2 16
109.0647 742393.1 5
137.0418 5362936 41
139.0208 1562307.9 11
153.0369 9535799 73
155.0522 6480187 49
168.9875 4578367.5 35
184.982 2645266.8 20
198.9979 4679095.5 35
201.9847 56652004 434
202.9927 2414563.2 18
217.0082 130149488 999
230.0153 1129664.5 8
//
