ACCESSION: MSBNK-Eawag-EQ01124708
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00or-9300000000-cc983b16d27296c37c92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.9
  53.0386 C4H5+ 1 53.0386 0.11
  58.9951 C2H3S+ 1 58.995 2.05
  62.9453 PS+ 1 62.9453 -0.21
  65.0385 C5H5+ 1 65.0386 -0.74
  66.0464 C5H6+ 1 66.0464 -0.68
  68.9794 C3HS+ 1 68.9793 1.37
  70.9949 C3H3S+ 1 70.995 -1.58
  77.0385 C6H5+ 2 77.0386 -0.74
  78.0464 C6H6+ 2 78.0464 -0.4
  79.0541 C6H7+ 1 79.0542 -1.12
  79.9894 C4O2+ 2 79.9893 1.72
  84.0024 C4H4S+ 1 84.0028 -4.84
  89.0384 C7H5+ 1 89.0386 -2.48
  91.0542 C7H7+ 2 91.0542 -0.41
  94.0411 C6H6O+ 1 94.0413 -2.33
  95.0492 C6H7O+ 2 95.0491 0.45
  97.0107 C5H5S+ 2 97.0106 0.55
  98.0003 H5NO3P+ 2 98.0002 1.25
  103.0542 C8H7+ 2 103.0542 -0.3
  107.0492 C7H7O+ 2 107.0491 0.36
  109.0105 C6H5S+ 2 109.0106 -1.24
  110.0184 C6H6S+ 2 110.0185 -0.38
  111.0263 C6H7S+ 2 111.0263 0.13
  121.0106 C7H5S+ 2 121.0106 -0.43
  122.0185 C7H6S+ 2 122.0185 0.02
  137.0057 C7H5OS+ 2 137.0056 0.82
  138.0132 C7H6OS+ 2 138.0134 -1.49
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0228 3732405.8 274
  53.0386 5095416.5 375
  58.9951 2838197.2 208
  62.9453 1171363 86
  65.0385 8514859 626
  66.0464 12785530 941
  68.9794 894323 65
  70.9949 658283.2 48
  77.0385 13144698 967
  78.0464 13568146 999
  79.0541 5341781 393
  79.9894 991157 72
  84.0024 2497984.2 183
  89.0384 1284627.9 94
  91.0542 7981873 587
  94.0411 733845.2 54
  95.0492 3457877.8 254
  97.0107 4656989 342
  98.0003 824468.7 60
  103.0542 1805765 132
  107.0492 7801609 574
  109.0105 5306119 390
  110.0184 8710559 641
  111.0263 1193639.8 87
  121.0106 11110112 818
  122.0185 1098293.1 80
  137.0057 1869218.8 137
  138.0132 895341.9 65
//