ACCESSION: MSBNK-Eawag-EQ01124702
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00o0-0091000000-8e35dd7add5fd1243921
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0807 C3H10N+ 1 60.0808 -0.9
  155.052 C8H11OS+ 1 155.0525 -3.34
  217.0082 C8H10O3PS+ 1 217.0083 -0.17
  234.0347 C8H13NO3PS+ 2 234.0348 -0.5
  245.0393 C10H14O3PS+ 1 245.0396 -0.96
  262.066 C10H17NO3PS+ 1 262.0661 -0.31
  276.0817 C11H19NO3PS+ 1 276.0818 -0.44
  304.113 C13H23NO3PS+ 1 304.1131 -0.41
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  60.0807 15758317 200
  155.052 1305535.2 16
  217.0082 67805936 864
  234.0347 78378048 999
  245.0393 6328480 80
  262.066 22083636 281
  276.0817 55540572 707
  304.113 31647666 403
//