ACCESSION: MSBNK-Eawag-EQ01120509
RECORD_TITLE: Benfuracarb; 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 11205

CH$NAME: Benfuracarb
CH$NAME: ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₀N₂O₅S
CH$EXACT_MASS: 410.1875
CH$SMILES: CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
CH$IUPAC: InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
CH$LINK: CAS 82560-54-1
CH$LINK: CHEBI 3014
CH$LINK: KEGG C11073
CH$LINK: PUBCHEM CID:54886
CH$LINK: INCHIKEY FYZBOYWSHKHDMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49560

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$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 12.809 min

MS$FOCUSED_ION: BASE_PEAK 411.1952
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1948
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$SPLASH: splash10-0gb9-9200000000-6ab9940c4d3aa1df0faf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.86
  53.0386 C4H5+ 1 53.0386 0.55
  55.0179 C3H3O+ 1 55.0178 1.73
  56.0496 C3H6N+ 1 56.0495 1.39
  56.9794 C2HS+ 1 56.9793 0.3
  58.0289 C2H4NO+ 1 58.0287 2.1
  58.9951 C2H3S+ 1 58.995 1.85
  65.0386 C5H5+ 1 65.0386 0.32
  66.0464 C5H6+ 1 66.0464 0.71
  68.9794 C3HS+ 1 68.9793 1.26
  75.023 C6H3+ 1 75.0229 0.49
  77.0384 C6H5+ 1 77.0386 -1.83
  79.0543 C6H7+ 1 79.0542 0.42
  81.0336 C5H5O+ 1 81.0335 1.46
  84.9744 C3HOS+ 1 84.9743 1.2
  89.0386 C7H5+ 1 89.0386 0.77
  91.0542 C7H7+ 1 91.0542 -0.41
  95.0492 C6H7O+ 1 95.0491 1.01
  97.0109 C5H5S+ 1 97.0106 2.12
  105.0451 C6H5N2+ 2 105.0447 3.72
  115.0542 C9H7+ 1 115.0542 0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.023 79274.7 274
  53.0386 177670.4 614
  55.0179 44845.3 155
  56.0496 19259.2 66
  56.9794 110594.8 382
  58.0289 38934.8 134
  58.9951 26045.7 90
  65.0386 134223.3 464
  66.0464 14882.8 51
  68.9794 31966.9 110
  75.023 52317.3 181
  77.0384 62510.6 216
  79.0543 29911.3 103
  81.0336 57118.6 197
  84.9744 109733.9 379
  89.0386 92632.3 320
  91.0542 76985.6 266
  95.0492 29684.8 102
  97.0109 37797 130
  105.0451 30468.7 105
  115.0542 288667.5 999
//