ACCESSION: MSBNK-Eawag-EQ01130908
RECORD_TITLE: Spirotetramat Metabolite BYI08330 Enol-Glucoside; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-016u-4900000000-a76427931b95adc646db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.55
53.0386 C4H5+ 1 53.0386 1.34
55.0179 C3H3O+ 1 55.0178 1.75
65.0385 C5H5+ 1 65.0386 -0.75
77.0386 C6H5+ 1 77.0386 0.05
78.0464 C6H6+ 1 78.0464 -0.1
79.0543 C6H7+ 1 79.0542 0.43
89.0388 C7H5+ 1 89.0386 2.65
91.0542 C7H7+ 1 91.0542 -0.63
95.0493 C6H7O+ 1 95.0491 2.04
102.0465 C8H6+ 1 102.0464 0.73
103.0542 C8H7+ 1 103.0542 -0.08
104.0621 C8H8+ 1 104.0621 0.54
105.0699 C8H9+ 1 105.0699 0.07
115.0542 C9H7+ 1 115.0542 -0.55
116.0623 C9H8+ 1 116.0621 2.12
117.0694 C9H9+ 1 117.0699 -3.67
119.0856 C9H11+ 1 119.0855 0.73
127.0542 C10H7+ 1 127.0542 -0.44
128.062 C10H8+ 1 128.0621 -0.73
129.0698 C10H9+ 1 129.0699 -0.24
130.0654 C9H8N+ 1 130.0651 2.25
130.078 C10H10+ 1 130.0777 2.11
131.049 C9H7O+ 1 131.0491 -0.98
141.0695 C11H9+ 1 141.0699 -2.59
144.0806 C10H10N+ 1 144.0808 -0.94
152.0623 C12H8+ 1 152.0621 1.74
153.0702 C12H9+ 1 153.0699 1.94
154.0656 C11H8N+ 1 154.0651 3.35
156.0809 C11H10N+ 1 156.0808 0.89
157.0652 C11H9O+ 1 157.0648 2.68
165.07 C13H9+ 1 165.0699 0.6
178.0783 C14H10+ 1 178.0777 3.24
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
51.023 264826.5 73
53.0386 282691.2 78
55.0179 106217.2 29
65.0385 818103 226
77.0386 776402.3 214
78.0464 343406.4 94
79.0543 606815.1 167
89.0388 128658.7 35
91.0542 3292674.8 910
95.0493 265948.4 73
102.0465 332315.8 91
103.0542 724391.8 200
104.0621 233572.1 64
105.0699 640476 177
115.0542 3613821.2 999
116.0623 259410.4 71
117.0694 608991.1 168
119.0856 275963.4 76
127.0542 353557.5 97
128.062 2162602 597
129.0698 1241824.9 343
130.0654 405232.5 112
130.078 320472.5 88
131.049 173269.4 47
141.0695 393678 108
144.0806 469796.1 129
152.0623 295000.3 81
153.0702 187415.9 51
154.0656 170355.2 47
156.0809 80288.3 22
157.0652 225149.7 62
165.07 281939.8 77
178.0783 227470.9 62
//
