ACCESSION: MSBNK-Eawag-EQ01124709
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0fvi-9100000000-f926f73fd2fff45a919a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.41
  53.0385 C4H5+ 1 53.0386 -0.89
  58.9949 C2H3S+ 1 58.995 -1.12
  63.023 C5H3+ 2 63.0229 0.79
  65.0385 C5H5+ 1 65.0386 -0.5
  66.0463 C5H6+ 1 66.0464 -1.02
  67.0544 C5H7+ 2 67.0542 2.69
  68.9795 C3HS+ 1 68.9793 2.25
  70.9953 C3H3S+ 1 70.995 4.01
  77.0385 C6H5+ 2 77.0386 -0.84
  78.0463 C6H6+ 1 78.0464 -1.08
  79.0541 C6H7+ 1 79.0542 -1.89
  84.0029 C4H4S+ 2 84.0028 1.25
  89.0385 C7H5+ 2 89.0386 -1.02
  91.0543 C7H7+ 2 91.0542 0.85
  94.0415 C6H6O+ 2 94.0413 2.46
  95.049 C6H7O+ 2 95.0491 -1.47
  97.0105 C5H5S+ 1 97.0106 -1.97
  97.9998 H5NO3P+ 2 98.0002 -3.5
  103.0546 C8H7+ 2 103.0542 3.25
  107.0492 C7H7O+ 2 107.0491 0.93
  121.0106 C7H5S+ 2 121.0106 -0.75
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0229 8582656 651
  53.0385 5605861 425
  58.9949 2853870.2 216
  63.023 1605737.6 121
  65.0385 10270235 779
  66.0463 10899664 826
  67.0544 960215.4 72
  68.9795 2371949.2 179
  70.9953 923013 70
  77.0385 13168332 999
  78.0463 10726982 813
  79.0541 3587070.2 272
  84.0029 1707914.4 129
  89.0385 1040448.2 78
  91.0543 3905006.5 296
  94.0415 1207042.2 91
  95.049 3832242.2 290
  97.0105 2665316.2 202
  97.9998 843205.9 63
  103.0546 1624237.5 123
  107.0492 4257513.5 322
  121.0106 8336972 632
//