ACCESSION: MSBNK-Eawag-EQ01130909
RECORD_TITLE: Spirotetramat Metabolite BYI08330 Enol-Glucoside; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-016r-7900000000-9832400733210ec389c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.66
53.0385 C4H5+ 1 53.0386 -1.46
63.023 C5H3+ 1 63.0229 0.7
65.0386 C5H5+ 1 65.0386 0.07
77.0386 C6H5+ 1 77.0386 -0.34
78.0465 C6H6+ 1 78.0464 1.08
79.0543 C6H7+ 1 79.0542 1.4
89.0384 C7H5+ 1 89.0386 -2.41
91.0542 C7H7+ 1 91.0542 -0.37
95.0493 C6H7O+ 1 95.0491 1.72
102.0463 C8H6+ 1 102.0464 -0.62
103.0544 C8H7+ 1 103.0542 2
104.0623 C8H8+ 1 104.0621 2.08
105.0699 C8H9+ 1 105.0699 0.21
115.0542 C9H7+ 1 115.0542 0.18
116.0622 C9H8+ 1 116.0621 0.87
117.07 C9H9+ 1 117.0699 1.15
128.062 C10H8+ 1 128.0621 -0.61
129.07 C10H9+ 1 129.0699 0.58
130.0651 C9H8N+ 1 130.0651 -0.56
131.0493 C9H7O+ 1 131.0491 1.12
139.0545 C11H7+ 1 139.0542 2.21
144.0811 C10H10N+ 1 144.0808 2.13
145.0647 C10H9O+ 1 145.0648 -0.89
152.0618 C12H8+ 1 152.0621 -1.37
165.0701 C13H9+ 1 165.0699 1.06
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.0228 528469.6 149
53.0385 420172.7 118
63.023 270355.6 76
65.0386 1516484.4 428
77.0386 1218332.1 344
78.0465 569786.3 160
79.0543 378545.3 106
89.0384 512576.9 144
91.0542 2434174.5 687
95.0493 491567.9 138
102.0463 519132.8 146
103.0544 751220.3 212
104.0623 116347 32
105.0699 197116.9 55
115.0542 3538119.8 999
116.0622 192653.8 54
117.07 202471.4 57
128.062 1997567.6 564
129.07 553950.8 156
130.0651 326211.6 92
131.0493 116276.3 32
139.0545 197804.1 55
144.0811 270104.9 76
145.0647 148964.2 42
152.0618 435382.6 122
165.0701 269679.7 76
//
