ACCESSION: MSBNK-Eawag-EQ01130905
RECORD_TITLE: Spirotetramat Metabolite BYI08330 Enol-Glucoside; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-014i-0890000000-79d961f2d81f976ac669
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.95
79.0544 C6H7+ 1 79.0542 2.17
81.0698 C6H9+ 1 81.0699 -0.71
91.0541 C7H7+ 1 91.0542 -1.8
96.0806 C6H10N+ 1 96.0808 -1.51
105.0701 C8H9+ 1 105.0699 2.1
115.0541 C9H7+ 1 115.0542 -1.41
117.0698 C9H9+ 1 117.0699 -0.41
119.0854 C9H11+ 1 119.0855 -1.19
128.0618 C10H8+ 1 128.0621 -1.92
129.0696 C10H9+ 1 129.0699 -2.02
130.0775 C10H10+ 1 130.0777 -1.41
131.0854 C10H11+ 1 131.0855 -1.04
133.0648 C9H9O+ 1 133.0648 0.08
143.0854 C11H11+ 1 143.0855 -1.18
145.0649 C10H9O+ 1 145.0648 0.79
145.0882 C10H11N+ 1 145.0886 -2.82
145.1009 C11H13+ 1 145.1012 -1.58
155.0857 C12H11+ 1 155.0855 0.86
160.1117 C11H14N+ 1 160.1121 -2.22
167.086 C13H11+ 1 167.0855 2.65
169.1014 C13H13+ 1 169.1012 1.4
172.1113 C12H14N+ 1 172.1121 -4.65
173.0595 C11H9O2+ 1 173.0597 -1.17
179.0847 C14H11+ 1 179.0855 -4.6
182.1087 C14H14+ 1 182.109 -1.71
183.1169 C14H15+ 1 183.1168 0.24
188.107 C12H14NO+ 1 188.107 -0.2
197.1324 C15H17+ 1 197.1325 -0.5
207.1159 C16H15+ 1 207.1168 -4.61
216.1019 C13H14NO2+ 1 216.1019 0.07
270.1491 C17H20NO2+ 1 270.1489 0.95
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
67.0541 231095 16
79.0544 143637.8 10
81.0698 167267.3 12
91.0541 361564.2 26
96.0806 258213.5 18
105.0701 485168.2 35
115.0541 276318.3 20
117.0698 3485239 255
119.0854 1583950.4 116
128.0618 123101 9
129.0696 206124.7 15
130.0775 356091.8 26
131.0854 345976.8 25
133.0648 97423.8 7
143.0854 929689.8 68
145.0649 365869.5 26
145.0882 304367.1 22
145.1009 1537149 112
155.0857 1000944 73
160.1117 419407.6 30
167.086 128179.5 9
169.1014 316893.4 23
172.1113 82189.4 6
173.0595 579822.6 42
179.0847 103419.3 7
182.1087 202149.7 14
183.1169 132523.2 9
188.107 708673.5 51
197.1324 332928.8 24
207.1159 125551.9 9
216.1019 13633398 999
270.1491 674984.9 49
//
