MassBank Record: MSBNK-Eawag-EQ01120509
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
//