ACCESSION: MSBNK-Eawag-EQ01120502
RECORD_TITLE: Benfuracarb; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-0910000000-cb4271cb3771d44caadb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0285 C3H5O2+ 1 73.0284 1.31
  90.0372 C3H8NS+ 1 90.0372 0.26
  101.0598 C5H9O2+ 1 101.0597 1.04
  102.0008 C3H4NOS+ 1 102.0008 0.17
  130.086 C6H12NO2+ 1 130.0863 -1.73
  131.0166 C5H7O2S+ 1 131.0161 3.39
  144.0478 C6H10NOS+ 1 144.0478 0.29
  148.0428 C5H10NO2S+ 1 148.0427 0.93
  158.1176 C8H16NO2+ 2 158.1176 0.32
  190.0897 C8H16NO2S+ 1 190.0896 0.47
  195.0475 C10H11O2S+ 1 195.0474 0.52
  252.0692 C18H8N2+ 2 252.0682 4.07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  73.0285 39946.9 11
  90.0372 370479.8 109
  101.0598 95851.6 28
  102.0008 152423.9 45
  130.086 15958 4
  131.0166 25971.1 7
  144.0478 280239 82
  148.0428 146471.3 43
  158.1176 639662.9 189
  190.0897 439007.5 129
  195.0475 3376992.2 999
  252.0692 973948.8 288
//