ACCESSION: MSBNK-Eawag-EQ01120507
RECORD_TITLE: Benfuracarb; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-067i-9600000000-038e9e06579214a86e44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.55
55.0178 C3H3O+ 1 55.0178 -0.01
56.0495 C3H6N+ 1 56.0495 0.58
56.9794 C2HS+ 1 56.9793 0.57
58.0287 C2H4NO+ 1 58.0287 -0.07
58.995 C2H3S+ 1 58.995 -0.34
59.9903 CH2NS+ 1 59.9902 0.86
65.0386 C5H5+ 1 65.0386 0.32
67.0177 C4H3O+ 1 67.0178 -1.62
67.0543 C5H7+ 1 67.0542 1.78
68.9792 C3HS+ 1 68.9793 -1.51
70.0651 C4H8N+ 1 70.0651 -0.83
73.0283 C3H5O2+ 1 73.0284 -1.3
74.0058 C2H4NS+ 1 74.0059 -0.83
77.0388 C6H5+ 1 77.0386 2.63
79.0542 C6H7+ 1 79.0542 0.04
81.0335 C5H5O+ 1 81.0335 -0.05
81.0702 C6H9+ 1 81.0699 3.99
84.9743 C3HOS+ 1 84.9743 0.21
90.0372 C3H8NS+ 1 90.0372 0.26
91.0543 C7H7+ 1 91.0542 0.76
95.0494 C6H7O+ 1 95.0491 2.7
97.0106 C5H5S+ 1 97.0106 -0.32
102.0011 C3H4NOS+ 1 102.0008 2.56
103.0543 C8H7+ 1 103.0542 0.66
105.0449 C6H5N2+ 2 105.0447 1.98
105.0698 C8H9+ 1 105.0699 -1.2
109.0284 C6H5O2+ 1 109.0284 0.4
111.0268 C6H7S+ 1 111.0263 4.39
115.0542 C9H7+ 1 115.0542 0.13
116.062 C9H8+ 1 116.0621 -0.18
119.0492 C8H7O+ 1 119.0491 0.45
123.0444 C7H7O2+ 1 123.0441 2.41
133.0647 C9H9O+ 2 133.0648 -0.72
134.0188 C8H6S+ 1 134.0185 2.65
144.057 C10H8O+ 2 144.057 -0.06
147.0439 C9H7O2+ 2 147.0441 -1.29
161.0598 C10H9O2+ 2 161.0597 0.51
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0386 156044.9 377
55.0178 112245 271
56.0495 37505.3 90
56.9794 39511.5 95
58.0287 97207.9 235
58.995 27284.3 66
59.9903 25121.1 60
65.0386 42934.5 103
67.0177 50798.1 122
67.0543 25860.6 62
68.9792 13111.4 31
70.0651 66809.5 161
73.0283 49763.7 120
74.0058 161078.1 389
77.0388 31591.2 76
79.0542 91369.9 221
81.0335 253355.2 613
81.0702 26003.1 62
84.9743 252703.4 611
90.0372 27044.4 65
91.0543 133324.2 322
95.0494 35148.4 85
97.0106 227411.8 550
102.0011 18643.6 45
103.0543 34972 84
105.0449 19551.9 47
105.0698 53867.9 130
109.0284 296443.8 717
111.0268 13683.9 33
115.0542 412843.5 999
116.062 273038.3 660
119.0492 25596.6 61
123.0444 32438.1 78
133.0647 15288 36
134.0188 42208.8 102
144.057 41419.8 100
147.0439 95728.2 231
161.0598 23070 55
//
