ACCESSION: MSBNK-Eawag-EQ01120505
RECORD_TITLE: Benfuracarb; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-03k9-4900000000-7feb45a1b93fc10fbaae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.42
56.0496 C3H6N+ 1 56.0495 1.67
58.0288 C2H4NO+ 1 58.0287 1.04
58.9952 C2H3S+ 1 58.995 3.15
70.0652 C4H8N+ 1 70.0651 0.8
73.0285 C3H5O2+ 1 73.0284 1.31
74.0059 C2H4NS+ 1 74.0059 0.1
74.0602 C3H8NO+ 1 74.06 2.7
78.0006 CH4NOS+ 1 78.0008 -2.49
79.0542 C6H7+ 1 79.0542 0.04
81.0701 C6H9+ 1 81.0699 2.67
84.9743 C3HOS+ 1 84.9743 0.03
90.0372 C3H8NS+ 1 90.0372 0.17
91.0544 C7H7+ 1 91.0542 1.6
97.0106 C5H5S+ 1 97.0106 -0.55
102.0009 C3H4NOS+ 1 102.0008 0.47
105.07 C8H9+ 1 105.0699 0.84
109.0284 C6H5O2+ 1 109.0284 0.05
109.0646 C7H9O+ 1 109.0648 -1.43
111.0805 C7H11O+ 1 111.0804 0.56
115.0546 C9H7+ 1 115.0542 3.31
116.0621 C9H8+ 1 116.0621 0.08
119.0493 C8H7O+ 1 119.0491 1.09
120.0115 C3H6NO2S+ 1 120.0114 1.39
120.0569 C8H8O+ 2 120.057 -0.94
123.0441 C7H7O2+ 1 123.0441 0.24
125.0055 C6H5OS+ 1 125.0056 -0.18
125.0422 C7H9S+ 1 125.0419 1.95
133.0649 C9H9O+ 1 133.0648 1.12
137.0599 C8H9O2+ 1 137.0597 1.23
143.0492 C10H7O+ 1 143.0491 0.57
144.0572 C10H8O+ 1 144.057 1.43
149.0416 C9H9S+ 1 149.0419 -2.28
153.0011 C7H5O2S+ 1 153.0005 3.83
153.0369 C8H9OS+ 1 153.0369 0.08
162.0676 C10H10O2+ 2 162.0675 0.33
167.0158 C8H7O2S+ 1 167.0161 -1.73
167.0525 C9H11OS+ 1 167.0525 -0.14
177.0369 C10H9OS+ 1 177.0369 0.07
195.0476 C10H11O2S+ 1 195.0474 0.83
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
55.0178 78703.3 105
56.0496 38489.8 51
58.0288 73880.4 99
58.9952 14594.1 19
70.0652 121430.2 163
73.0285 202956.5 273
74.0059 441828.4 594
74.0602 26258.2 35
78.0006 12611.6 16
79.0542 21154.6 28
81.0701 35827.2 48
84.9743 262491.9 353
90.0372 134002.8 180
91.0544 35653.5 48
97.0106 124059.7 167
102.0009 233457.4 314
105.07 75863.9 102
109.0284 313365.4 421
109.0646 54842.4 73
111.0805 29800.2 40
115.0546 103579.8 139
116.0621 163115.6 219
119.0493 24598.2 33
120.0115 17064.1 22
120.0569 14625 19
123.0441 47486.4 63
125.0055 194473.5 261
125.0422 15124.7 20
133.0649 80746.2 108
137.0599 24764.1 33
143.0492 63444.2 85
144.0572 331958.8 447
149.0416 59814.9 80
153.0011 40449.9 54
153.0369 128724.1 173
162.0676 741851.9 999
167.0158 54643.2 73
167.0525 68469.4 92
177.0369 93156.5 125
195.0476 263466.8 354
//
