ACCESSION: MSBNK-Eawag-EQ01124705
RECORD_TITLE: Fenamiphos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0udi-1490000000-9bc0606eda269907b4e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.17
  60.0807 C3H10N+ 1 60.0808 -0.9
  77.0387 C6H5+ 2 77.0386 1.04
  79.054 C6H7+ 1 79.0542 -2.96
  79.9895 C4O2+ 2 79.9893 2.96
  91.0542 C7H7+ 2 91.0542 -0.24
  93.0699 C7H9+ 2 93.0699 0.56
  97.0105 C5H5S+ 2 97.0106 -1.57
  97.9998 H5NO3P+ 2 98.0002 -3.34
  103.0538 C8H7+ 1 103.0542 -4.52
  104.0621 C8H8+ 2 104.0621 0.16
  107.049 C7H7O+ 2 107.0491 -1.42
  108.0569 C7H8O+ 2 108.057 -1.03
  109.0646 C7H9O+ 2 109.0648 -1.5
  122.0184 C7H6S+ 2 122.0185 -0.79
  125.0419 C7H9S+ 2 125.0419 -0.31
  135.0265 C8H7S+ 2 135.0263 1.29
  137.0417 C8H9S+ 2 137.0419 -1.47
  138.0131 C7H6OS+ 2 138.0134 -2.15
  139.0213 C7H7OS+ 2 139.0212 0.96
  140.029 C7H8OS+ 2 140.029 -0.56
  153.0368 C8H9OS+ 2 153.0369 -0.52
  155.0525 C8H11OS+ 2 155.0525 -0.09
  168.9869 C7H6OPS+ 1 168.9871 -1.53
  169.0047 C7H6O3P+ 1 169.0049 -1.06
  184.9814 C7H6O2PS+ 1 184.9821 -3.79
  198.9976 C8H8O2PS+ 1 198.9977 -0.33
  201.9847 C7H7O3PS+ 2 201.9848 -0.62
  202.9924 C7H8O3PS+ 2 202.9926 -1.05
  214.9933 C8H8O3PS+ 1 214.9926 3.21
  217.0082 C8H10O3PS+ 1 217.0083 -0.24
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  58.995 2879327.5 26
  60.0807 2242608.2 20
  77.0387 1476855.4 13
  79.054 3625006.5 33
  79.9895 1115068.2 10
  91.0542 4774616 44
  93.0699 2749980.5 25
  97.0105 7487506.5 69
  97.9998 1142436.9 10
  103.0538 2885390.8 26
  104.0621 3447720.8 31
  107.049 11697397 107
  108.0569 7397790 68
  109.0646 2951740 27
  122.0184 3844774.5 35
  125.0419 1516328.1 13
  135.0265 1745855.5 16
  137.0417 5138493.5 47
  138.0131 2177651 20
  139.0213 3555685.8 32
  140.029 923392.4 8
  153.0368 12945599 119
  155.0525 2927568.2 27
  168.9869 7270517 67
  169.0047 2204449.8 20
  184.9814 3722261 34
  198.9976 4143451.5 38
  201.9847 108254272 999
  202.9924 4786347 44
  214.9933 1621666 14
  217.0082 36715420 338
//