ACCESSION: MSBNK-Eawag-EQ01124703
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014i-0090000000-592fac4f0bf31ce08efc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0807 C3H10N+ 1 60.0808 -0.9
  107.0492 C7H7O+ 2 107.0491 0.72
  137.0418 C8H9S+ 2 137.0419 -0.8
  153.0368 C8H9OS+ 2 153.0369 -0.32
  155.0524 C8H11OS+ 2 155.0525 -0.88
  168.9866 C7H6OPS+ 1 168.9871 -3.25
  201.9847 C7H7O3PS+ 2 201.9848 -0.54
  217.0081 C8H10O3PS+ 1 217.0083 -0.94
  234.0348 C8H13NO3PS+ 2 234.0348 0.02
  262.0662 C10H17NO3PS+ 1 262.0661 0.28
  276.0819 C11H19NO3PS+ 1 276.0818 0.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  60.0807 18675832 69
  107.0492 2040075.4 7
  137.0418 2082153.4 7
  153.0368 3454046.5 12
  155.0524 10146184 37
  168.9866 1985888.2 7
  201.9847 11706131 43
  217.0081 268299472 999
  234.0348 44330760 165
  262.0662 1995445.8 7
  276.0819 5750964.5 21
//