ACCESSION: MSBNK-Eawag-EQ01130903
RECORD_TITLE: Spirotetramat Metabolite BYI08330 Enol-Glucoside; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0uk9-0089000000-9a0a29c71c84ec459145
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0697 C9H9+ 1 117.0699 -1.26
  155.0853 C12H11+ 1 155.0855 -1.5
  173.0593 C11H9O2+ 1 173.0597 -2.58
  183.1175 C14H15+ 1 183.1168 3.9
  197.1331 C15H17+ 1 197.1325 3.29
  207.1175 C16H15+ 1 207.1168 3.12
  216.1018 C13H14NO2+ 1 216.1019 -0.35
  225.1266 C16H17O+ 1 225.1274 -3.37
  242.1539 C16H20NO+ 1 242.1539 -0.31
  253.122 C17H17O2+ 1 253.1223 -1.24
  270.1488 C17H20NO2+ 1 270.1489 -0.18
  302.1749 C18H24NO3+ 1 302.1751 -0.4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  117.0697 112315.5 5
  155.0853 181851 9
  173.0593 662515.1 34
  183.1175 118771.1 6
  197.1331 310299.2 16
  207.1175 108088.6 5
  216.1018 4323904.5 226
  225.1266 404654.7 21
  242.1539 117983.1 6
  253.122 1193607.2 62
  270.1488 10817878 567
  302.1749 19052786 999
//