ACCESSION: MSBNK-Eawag-EQ01130906
RECORD_TITLE: Spirotetramat Metabolite BYI08330 Enol-Glucoside; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-014i-0920000000-303f4bb237185ddecad0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.33
79.0544 C6H7+ 1 79.0542 2.46
91.0541 C7H7+ 1 91.0542 -1.21
96.0809 C6H10N+ 1 96.0808 1.42
105.0699 C8H9+ 1 105.0699 -0.01
115.0541 C9H7+ 1 115.0542 -1.08
117.0698 C9H9+ 1 117.0699 -0.28
119.0855 C9H11+ 1 119.0855 0.09
128.0618 C10H8+ 1 128.0621 -2.04
129.0701 C10H9+ 1 129.0699 1.89
130.0657 C9H8N+ 1 130.0651 4.6
130.0774 C10H10+ 1 130.0777 -2.35
131.0854 C10H11+ 1 131.0855 -0.69
133.0645 C9H9O+ 1 133.0648 -2.09
141.0701 C11H9+ 1 141.0699 1.84
142.0782 C11H10+ 1 142.0777 3.43
143.0854 C11H11+ 1 143.0855 -0.97
144.0809 C10H10N+ 1 144.0808 0.86
145.0655 C10H9O+ 1 145.0648 4.58
145.0883 C10H11N+ 1 145.0886 -1.98
145.1014 C11H13+ 1 145.1012 1.36
147.0805 C10H11O+ 1 147.0804 0.69
153.0702 C12H9+ 1 153.0699 2.14
155.0856 C12H11+ 1 155.0855 0.46
158.0729 C11H10O+ 1 158.0726 1.81
160.1118 C11H14N+ 1 160.1121 -1.65
167.0858 C13H11+ 1 167.0855 1.46
169.1013 C13H13+ 1 169.1012 0.5
173.0834 C11H11NO+ 1 173.0835 -0.94
182.1091 C14H14+ 1 182.109 0.47
183.0674 C12H9NO+ 1 183.0679 -2.62
188.1062 C12H14NO+ 1 188.107 -4.34
216.1018 C13H14NO2+ 1 216.1019 -0.35
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0542 262247.8 55
79.0544 288075.2 61
91.0541 1082092.6 229
96.0809 161868.3 34
105.0699 1255961.8 266
115.0541 790916.6 167
117.0698 3972560.2 841
119.0855 2050684.5 434
128.0618 533839.3 113
129.0701 521494.5 110
130.0657 118435.2 25
130.0774 1174147.6 248
131.0854 306588.7 64
133.0645 212576.1 45
141.0701 75942.6 16
142.0782 143762 30
143.0854 1176314.9 249
144.0809 91839.4 19
145.0655 240769.4 51
145.0883 716681.8 151
145.1014 2077953.8 440
147.0805 274514.6 58
153.0702 199186.6 42
155.0856 956825.3 202
158.0729 571866.4 121
160.1118 487152.5 103
167.0858 196245.6 41
169.1013 200916.4 42
173.0834 294395.8 62
182.1091 128092.8 27
183.0674 101485.4 21
188.1062 557605.3 118
216.1018 4713570.5 999
//
