ACCESSION: MSBNK-Eawag-EQ01124707
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0200-9800000000-bbe56df4314ce6a3a92f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.61
  58.995 C2H3S+ 1 58.995 0.56
  62.9453 PS+ 1 62.9453 -0.21
  65.0384 C5H5+ 1 65.0386 -3.2
  66.0463 C5H6+ 1 66.0464 -1.25
  67.0541 C5H7+ 1 67.0542 -2.54
  77.0385 C6H5+ 2 77.0386 -0.64
  78.0463 C6H6+ 1 78.0464 -1.08
  79.0541 C6H7+ 1 79.0542 -1.7
  79.9895 C4O2+ 2 79.9893 2.2
  84.0028 C4H4S+ 2 84.0028 -0.48
  89.0384 C7H5+ 1 89.0386 -2.14
  90.0463 C7H6+ 2 90.0464 -1.05
  91.0542 C7H7+ 2 91.0542 -0.83
  93.07 C7H9+ 2 93.0699 1.55
  95.0491 C6H7O+ 2 95.0491 0.05
  97.0107 C5H5S+ 2 97.0106 0.16
  98.0003 H5NO3P+ 1 98.0002 1.88
  103.054 C8H7+ 1 103.0542 -2.22
  104.0619 C8H8+ 2 104.0621 -1.01
  106.0411 C7H6O+ 2 106.0413 -1.81
  107.0491 C7H7O+ 2 107.0491 -0.71
  108.057 C7H8O+ 2 108.057 0.45
  109.0105 C6H5S+ 2 109.0106 -1.52
  109.0649 C7H9O+ 2 109.0648 1.16
  110.0184 C6H6S+ 2 110.0185 -1.07
  121.0105 C7H5S+ 2 121.0106 -1.25
  122.0182 C7H6S+ 2 122.0185 -2.36
  137.0054 C7H5OS+ 2 137.0056 -1.18
  138.0132 C7H6OS+ 2 138.0134 -1.38
  139.0217 C7H7OS+ 2 139.0212 3.15
  168.9868 C7H6OPS+ 1 168.9871 -2.07
  169.0052 C7H6O3P+ 1 169.0049 2.01
  200.9766 C13NP+ 2 200.9763 1.51
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.0385 4096588.8 171
  58.995 4279681.5 179
  62.9453 2072598.1 86
  65.0384 3847975.2 161
  66.0463 6528378 273
  67.0541 1431696.5 59
  77.0385 11303178 473
  78.0463 13764728 576
  79.0541 8335234.5 348
  79.9895 1227530.4 51
  84.0028 1863718.4 78
  89.0384 894406.9 37
  90.0463 1679012.1 70
  91.0542 13887466 581
  93.07 844779.1 35
  95.0491 3373779.5 141
  97.0107 10131697 424
  98.0003 1364896.1 57
  103.054 2980263.8 124
  104.0619 1354421.1 56
  106.0411 1228717.6 51
  107.0491 11017470 461
  108.057 4798609.5 200
  109.0105 2733508 114
  109.0649 1952710.4 81
  110.0184 23860086 999
  121.0105 12741048 533
  122.0182 8131915 340
  137.0054 2900582.2 121
  138.0132 7816184 327
  139.0217 2187898.2 91
  168.9868 2440499.8 102
  169.0052 4645231 194
  200.9766 5557090.5 232
//