ACCESSION: MSBNK-Eawag-EQ01120503
RECORD_TITLE: Benfuracarb; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0002-1900000000-e446ea39c55322a2e886
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.78
  58.0651 C3H8N+ 1 58.0651 0.17
  70.0651 C4H8N+ 1 70.0651 -0.73
  73.0284 C3H5O2+ 1 73.0284 0.48
  74.0059 C2H4NS+ 1 74.0059 -0.52
  74.0601 C3H8NO+ 1 74.06 0.64
  90.0372 C3H8NS+ 1 90.0372 0.09
  101.0595 C5H9O2+ 1 101.0597 -1.98
  102.0008 C3H4NOS+ 1 102.0008 0.09
  111.0805 C7H11O+ 1 111.0804 0.21
  112.0755 C6H10NO+ 1 112.0757 -1.99
  116.0523 C5H10NS+ 1 116.0528 -4.56
  116.0705 C5H10NO2+ 1 116.0706 -0.91
  120.0113 C3H6NO2S+ 1 120.0114 -0.9
  130.0865 C6H12NO2+ 2 130.0863 1.56
  143.0489 C10H7O+ 2 143.0491 -1.57
  144.0475 C6H10NOS+ 1 144.0478 -1.83
  148.0428 C5H10NO2S+ 1 148.0427 1.13
  153.0368 C8H9OS+ 1 153.0369 -0.32
  158.1176 C8H16NO2+ 2 158.1176 0.32
  161.0598 C10H9O2+ 2 161.0597 0.32
  162.0677 C10H10O2+ 1 162.0675 1.17
  167.0526 C9H11OS+ 1 167.0525 0.23
  177.0375 C10H9OS+ 1 177.0369 3.43
  190.0892 C8H16NO2S+ 1 190.0896 -2.26
  195.0475 C10H11O2S+ 1 195.0474 0.28
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.0288 18933 4
  58.0651 15210.5 3
  70.0651 59698.6 14
  73.0284 167093.5 41
  74.0059 131092.8 32
  74.0601 25504 6
  90.0372 339188 85
  101.0595 99367.9 24
  102.0008 529175.1 132
  111.0805 17149.4 4
  112.0755 92636.4 23
  116.0523 22433.4 5
  116.0705 50054.1 12
  120.0113 33498.4 8
  130.0865 21580 5
  143.0489 14250.2 3
  144.0475 168959.2 42
  148.0428 152753.5 38
  153.0368 88743.8 22
  158.1176 280247.3 70
  161.0598 61473.8 15
  162.0677 372486.2 93
  167.0526 75010.5 18
  177.0375 61536.1 15
  190.0892 43286.8 10
  195.0475 3985124.8 999
//