MassBank Record: MSBNK-Eawag-EQ01130902
ACCESSION: MSBNK-Eawag-EQ01130902
RECORD_TITLE: Spirotetramat Metabolite BYI08330 Enol-Glucoside; LC-ESI-QFT; MS2; CE: 30%; 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 11309
CH$NAME: Spirotetramat Metabolite BYI08330 Enol-Glucoside
CH$NAME: 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H33NO8
CH$EXACT_MASS: 463.2206
CH$SMILES: CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)
CH$LINK: PUBCHEM
CID:139600668
CH$LINK: INCHIKEY
UZUGTDHNHPYPHX-UHFFFAOYSA-N
AC$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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-495
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 3.587 min
MS$FOCUSED_ION: BASE_PEAK 464.2275
MS$FOCUSED_ION: PRECURSOR_M/Z 464.2279
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$SPLASH: splash10-0udi-0009000000-f3531911d42a1a3ab7db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
216.1028 C13H14NO2+ 1 216.1019 4.03
253.1224 C17H17O2+ 1 253.1223 0.21
270.1487 C17H20NO2+ 1 270.1489 -0.52
302.1749 C18H24NO3+ 1 302.1751 -0.7
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
216.1028 86014.9 2
253.1224 166705.8 4
270.1487 1213632.1 30
302.1749 39883164 999
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