ACCESSION: MSBNK-Eawag-EQ01120508
RECORD_TITLE: Benfuracarb; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0159-9300000000-94c4cd2e8877fa3b066d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.43
  53.0386 C4H5+ 1 53.0386 0.47
  55.0179 C3H3O+ 1 55.0178 0.55
  56.0494 C3H6N+ 1 56.0495 -0.85
  56.9794 C2HS+ 1 56.9793 0.7
  58.0288 C2H4NO+ 1 58.0287 0.19
  58.995 C2H3S+ 1 58.995 0.17
  59.9902 CH2NS+ 1 59.9902 -0.92
  65.0386 C5H5+ 1 65.0386 -0.27
  67.0178 C4H3O+ 1 67.0178 -0.25
  67.054 C5H7+ 1 67.0542 -2.65
  68.9794 C3HS+ 1 68.9793 0.82
  70.0652 C4H8N+ 1 70.0651 0.69
  74.006 C2H4NS+ 1 74.0059 1.75
  77.0386 C6H5+ 1 77.0386 -0.24
  79.0542 C6H7+ 1 79.0542 0.04
  81.0335 C5H5O+ 1 81.0335 0.23
  84.9743 C3HOS+ 1 84.9743 -0.06
  89.0387 C7H5+ 1 89.0386 1.37
  91.0542 C7H7+ 1 91.0542 -0.16
  95.0494 C6H7O+ 1 95.0491 2.3
  97.0107 C5H5S+ 1 97.0106 0.47
  103.0545 C8H7+ 1 103.0542 2.96
  105.0448 C6H5N2+ 1 105.0447 0.74
  105.0699 C8H9+ 1 105.0699 -0.25
  109.0285 C6H5O2+ 1 109.0284 0.96
  115.0543 C9H7+ 1 115.0542 0.46
  116.0621 C9H8+ 1 116.0621 0.8
  119.0497 C8H7O+ 1 119.0491 4.55
  134.0185 C8H6S+ 1 134.0185 0.26
  147.0443 C9H7O2+ 1 147.0441 1.93
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0231 40945.4 91
  53.0386 263460.1 590
  55.0179 58919 132
  56.0494 21540.8 48
  56.9794 79519.5 178
  58.0288 95638.2 214
  58.995 43557.6 97
  59.9902 26687.1 59
  65.0386 100007.7 224
  67.0178 31273.8 70
  67.054 15957.8 35
  68.9794 35176.6 78
  70.0652 26983 60
  74.006 47482.2 106
  77.0386 63916.2 143
  79.0542 61181.9 137
  81.0335 206897.2 464
  84.9743 196505.6 440
  89.0387 33847.6 75
  91.0542 132025.3 296
  95.0494 38782 86
  97.0107 109508.6 245
  103.0545 20765.8 46
  105.0448 38345.4 86
  105.0699 29919.5 67
  109.0285 71477.2 160
  115.0543 445409.4 999
  116.0621 57027.4 127
  119.0497 13632.4 30
  134.0185 21496.5 48
  147.0443 20623.3 46
//