ACCESSION: MSBNK-Eawag-EQ01130904
RECORD_TITLE: Spirotetramat Metabolite BYI08330 Enol-Glucoside; 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 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 60 % (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$SPLASH: splash10-014i-0290000000-f23fd20edea7e9fc5035
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.69
91.0544 C7H7+ 1 91.0542 1.89
96.0808 C6H10N+ 1 96.0808 0.39
117.0697 C9H9+ 1 117.0699 -1.85
119.0855 C9H11+ 1 119.0855 -0.49
131.0856 C10H11+ 1 131.0855 0.36
136.0758 C8H10NO+ 1 136.0757 0.79
143.0854 C11H11+ 1 143.0855 -1.18
145.0646 C10H9O+ 1 145.0648 -1.1
145.1007 C11H13+ 1 145.1012 -3.37
147.0807 C10H11O+ 1 147.0804 1.62
155.0854 C12H11+ 1 155.0855 -0.52
169.1009 C13H13+ 1 169.1012 -1.48
173.0598 C11H9O2+ 1 173.0597 0.33
181.1017 C14H13+ 1 181.1012 2.9
182.1083 C14H14+ 1 182.109 -3.63
183.1167 C14H15+ 1 183.1168 -0.93
188.1073 C12H14NO+ 1 188.107 1.83
197.1325 C15H17+ 1 197.1325 -0.03
207.1171 C16H15+ 1 207.1168 1.28
216.1018 C13H14NO2+ 1 216.1019 -0.28
242.1537 C16H20NO+ 1 242.1539 -0.81
253.1228 C17H17O2+ 1 253.1223 1.89
270.1489 C17H20NO2+ 1 270.1489 0.05
302.1749 C18H24NO3+ 1 302.1751 -0.7
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
67.0542 175933.6 9
91.0544 211994.7 12
96.0808 317081.6 17
117.0697 1560861.9 88
119.0855 790751.9 44
131.0856 205875.2 11
136.0758 168292.5 9
143.0854 570382.5 32
145.0646 406045 22
145.1007 369662 20
147.0807 186812.2 10
155.0854 863955.5 48
169.1009 123172.5 6
173.0598 1680636.5 95
181.1017 203610.1 11
182.1083 191309.2 10
183.1167 282918.1 16
188.1073 149889.6 8
197.1325 714219.4 40
207.1171 353326.7 20
216.1018 17637500 999
242.1537 185525.7 10
253.1228 690790.5 39
270.1489 7047613 399
302.1749 2303856 130
//
