ACCESSION: MSBNK-Eawag-EQ01120506
RECORD_TITLE: Benfuracarb; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-060r-6900000000-51744034942c6b6d2675
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.7
55.0179 C3H3O+ 1 55.0178 1.66
56.0496 C3H6N+ 1 56.0495 1.67
58.0288 C2H4NO+ 1 58.0287 0.72
58.9951 C2H3S+ 1 58.995 0.95
59.9904 CH2NS+ 1 59.9902 2.26
67.0178 C4H3O+ 1 67.0178 -0.48
70.0652 C4H8N+ 1 70.0651 1.13
73.0285 C3H5O2+ 1 73.0284 1
74.0059 C2H4NS+ 1 74.0059 0.41
78.0009 CH4NOS+ 1 78.0008 1.62
79.0543 C6H7+ 1 79.0542 1.29
81.0335 C5H5O+ 1 81.0335 -0.43
81.07 C6H9+ 1 81.0699 1.73
84.9743 C3HOS+ 1 84.9743 0.75
90.0372 C3H8NS+ 1 90.0372 -0.33
91.0544 C7H7+ 1 91.0542 1.68
97.0107 C5H5S+ 1 97.0106 0.63
102.001 C3H4NOS+ 1 102.0008 1.96
103.0545 C8H7+ 1 103.0542 2.51
105.0698 C8H9+ 1 105.0699 -1.13
109.0284 C6H5O2+ 1 109.0284 0.33
109.0652 C7H9O+ 1 109.0648 3.96
111.0807 C7H11O+ 1 111.0804 2.21
115.0542 C9H7+ 1 115.0542 -0.4
116.0621 C9H8+ 1 116.0621 0.01
119.0496 C8H7O+ 1 119.0491 3.59
120.0569 C8H8O+ 2 120.057 -0.5
123.0443 C7H7O2+ 1 123.0441 2.04
125.0058 C6H5OS+ 1 125.0056 1.53
133.0649 C9H9O+ 1 133.0648 1
134.0186 C8H6S+ 1 134.0185 1.17
139.0212 C7H7OS+ 1 139.0212 -0.03
143.0493 C10H7O+ 1 143.0491 0.89
144.0572 C10H8O+ 1 144.057 1.32
147.044 C9H7O2+ 2 147.0441 -0.46
149.0419 C9H9S+ 1 149.0419 -0.03
153.0372 C8H9OS+ 1 153.0369 2.48
161.0597 C10H9O2+ 2 161.0597 -0.06
162.0677 C10H10O2+ 1 162.0675 0.99
167.0524 C9H11OS+ 1 167.0525 -0.69
177.0371 C10H9OS+ 1 177.0369 1.36
195.0475 C10H11O2S+ 1 195.0474 0.52
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
53.0387 31332.1 54
55.0179 95190.3 164
56.0496 58419.9 100
58.0288 80792.9 139
58.9951 29405.9 50
59.9904 22349.3 38
67.0178 46904.9 80
70.0652 135507.2 233
73.0285 148930.2 256
74.0059 451658.5 778
78.0009 18729.4 32
79.0543 52381.8 90
81.0335 62074.4 107
81.07 56069.1 96
84.9743 308768.3 532
90.0372 107706.7 185
91.0544 74668 128
97.0107 273452.6 471
102.001 107822.9 185
103.0545 14916.9 25
105.0698 102212.6 176
109.0284 579331.4 999
109.0652 55006.3 94
111.0807 21149.8 36
115.0542 187366 323
116.0621 352369.7 607
119.0496 25610.2 44
120.0569 26004.2 44
123.0443 67219.2 115
125.0058 166692.6 287
133.0649 54408.7 93
134.0186 36938.9 63
139.0212 18871.3 32
143.0493 38179.4 65
144.0572 297231.5 512
147.044 120457 207
149.0419 35818.8 61
153.0372 34354.2 59
161.0597 59910.4 103
162.0677 237941.2 410
167.0524 24309.7 41
177.0371 44133.6 76
195.0475 25940.4 44
//
