ACCESSION: MSBNK-Eawag-EQ01120504
RECORD_TITLE: Benfuracarb; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-01ot-2900000000-96254c60f68d83cc8c2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.25
56.0495 C3H6N+ 1 56.0495 -0.44
58.0288 C2H4NO+ 1 58.0287 0.39
58.0651 C3H8N+ 1 58.0651 -0.35
70.0652 C4H8N+ 1 70.0651 0.8
73.0285 C3H5O2+ 1 73.0284 1.52
74.006 C2H4NS+ 1 74.0059 0.82
74.0601 C3H8NO+ 1 74.06 1.15
84.9743 C3HOS+ 1 84.9743 0.39
90.0372 C3H8NS+ 1 90.0372 0.51
97.0104 C5H5S+ 1 97.0106 -2.05
101.0598 C5H9O2+ 1 101.0597 0.67
102.0009 C3H4NOS+ 1 102.0008 0.76
105.0699 C8H9+ 1 105.0699 0.04
109.0284 C6H5O2+ 1 109.0284 -0.16
109.0648 C7H9O+ 1 109.0648 0.25
111.0804 C7H11O+ 1 111.0804 -0.47
112.0757 C6H10NO+ 1 112.0757 0.19
115.0544 C9H7+ 1 115.0542 1.12
116.062 C9H8+ 1 116.0621 -0.32
116.071 C5H10NO2+ 1 116.0706 3.29
120.0114 C3H6NO2S+ 1 120.0114 0.43
123.0438 C7H7O2+ 1 123.0441 -2.3
125.0056 C6H5OS+ 1 125.0056 0.12
125.0424 C7H9S+ 1 125.0419 3.78
133.0648 C9H9O+ 2 133.0648 0.09
137.0602 C8H9O2+ 1 137.0597 3.56
143.0485 C10H7O+ 2 143.0491 -4.66
148.0422 C5H10NO2S+ 1 148.0427 -2.89
149.0424 C9H9S+ 1 149.0419 3.04
153.0012 C7H5O2S+ 1 153.0005 4.63
153.0368 C8H9OS+ 1 153.0369 -0.32
158.1172 C8H16NO2+ 1 158.1176 -2.48
161.0603 C10H9O2+ 1 161.0597 3.54
162.0676 C10H10O2+ 2 162.0675 0.52
167.0525 C9H11OS+ 1 167.0525 0.04
177.037 C10H9OS+ 1 177.0369 0.5
195.0476 C10H11O2S+ 1 195.0474 0.75
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0178 29344.3 18
56.0495 12490.7 7
58.0288 50374.2 31
58.0651 27911.6 17
70.0652 110513.5 69
73.0285 234998.3 148
74.006 322025.8 203
74.0601 25536.3 16
84.9743 126929.8 80
90.0372 241802.8 152
97.0104 17657.7 11
101.0598 39845.5 25
102.0009 420631 265
105.0699 35421.4 22
109.0284 58740.7 37
109.0648 32708.3 20
111.0804 49609 31
112.0757 46885.2 29
115.0544 74009.7 46
116.062 33619.2 21
116.071 44039.5 27
120.0114 41627.1 26
123.0438 17953.1 11
125.0056 85112 53
125.0424 12332.3 7
133.0648 65529.3 41
137.0602 20874.2 13
143.0485 63030.6 39
148.0422 31503 19
149.0424 67657.3 42
153.0012 41734.6 26
153.0368 185805.1 117
158.1172 50833.9 32
161.0603 74697 47
162.0676 1001610.5 632
167.0525 113247.2 71
177.037 168546.5 106
195.0476 1581159.9 999
//
