ACCESSION: MSBNK-Eawag-EQ01130907
RECORD_TITLE: Spirotetramat Metabolite BYI08330 Enol-Glucoside; 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 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 120 % (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$SPLASH: splash10-016r-2900000000-09f7ff7d079b8a870f17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.19
55.0177 C3H3O+ 1 55.0178 -1.92
55.0543 C4H7+ 1 55.0542 0.63
65.0386 C5H5+ 1 65.0386 0.54
67.0542 C5H7+ 1 67.0542 -0.01
77.0386 C6H5+ 1 77.0386 0.25
78.0463 C6H6+ 1 78.0464 -1.47
79.0542 C6H7+ 1 79.0542 -0.34
91.0542 C7H7+ 1 91.0542 -0.29
103.0545 C8H7+ 1 103.0542 2.37
104.0618 C8H8+ 1 104.0621 -2.61
105.0698 C8H9+ 1 105.0699 -0.44
115.0542 C9H7+ 1 115.0542 -0.22
116.0622 C9H8+ 1 116.0621 1.33
117.0699 C9H9+ 1 117.0699 0.11
119.0854 C9H11+ 1 119.0855 -0.87
127.0545 C10H7+ 1 127.0542 2.21
128.062 C10H8+ 1 128.0621 -0.37
129.0698 C10H9+ 1 129.0699 -0.95
130.0651 C9H8N+ 1 130.0651 -0.21
130.0778 C10H10+ 1 130.0777 1.06
141.0704 C11H9+ 1 141.0699 3.46
142.0777 C11H10+ 1 142.0777 0.21
143.0855 C11H11+ 1 143.0855 -0.33
144.0806 C10H10N+ 1 144.0808 -1.15
145.0886 C10H11N+ 1 145.0886 -0.2
145.1016 C11H13+ 1 145.1012 3.15
152.0624 C12H8+ 1 152.0621 2.44
153.0698 C12H9+ 1 153.0699 -0.35
154.0645 C11H8N+ 1 154.0651 -4.28
155.0855 C12H11+ 1 155.0855 -0.22
156.0808 C11H10N+ 1 156.0808 0.3
157.0646 C11H9O+ 1 157.0648 -1.3
158.0725 C11H10O+ 1 158.0726 -0.99
165.07 C13H9+ 1 165.0699 0.6
167.0853 C13H11+ 1 167.0855 -1.28
178.0776 C14H10+ 1 178.0777 -0.71
179.0849 C14H11+ 1 179.0855 -3.24
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0386 191740 70
55.0177 87076.6 31
55.0543 90810.6 33
65.0386 228385.3 83
67.0542 142351.4 52
77.0386 337578.5 123
78.0463 85169.1 31
79.0542 486041.6 178
91.0542 2629927.8 963
103.0545 377239.6 138
104.0618 236817.3 86
105.0698 1412521.1 517
115.0542 2726235.2 999
116.0622 282169.5 103
117.0699 1420929.5 520
119.0854 1181025.5 432
127.0545 210075.2 76
128.062 1565050 573
129.0698 1305756.5 478
130.0651 315941.8 115
130.0778 1179413.8 432
141.0704 271194.6 99
142.0777 87262.6 31
143.0855 405572.9 148
144.0806 436736.4 160
145.0886 470508.2 172
145.1016 281544.1 103
152.0624 128719.8 47
153.0698 372221.7 136
154.0645 114958.3 42
155.0855 156413.8 57
156.0808 102840.7 37
157.0646 126462.7 46
158.0725 441167.2 161
165.07 189795.7 69
167.0853 172099.7 63
178.0776 168244.5 61
179.0849 143131.7 52
//
