ACCESSION: MSBNK-Eawag-EQ01131109
RECORD_TITLE: Spirotetramat BYI08330-ketohydroxy; 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 11311
CH$NAME: Spirotetramat BYI08330-ketohydroxy
CH$NAME: 3-(2,5-Dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro(4.5)decane-2,4-dione
CH$NAME: 3-(2,5-dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO4
CH$EXACT_MASS: 317.1627
CH$SMILES: CC1=CC(=C(C=C1)C)C2(C(=O)C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)
CH$LINK: PUBCHEM
CID:71312325
CH$LINK: INCHIKEY
XOVCVOLJZHNHLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
57546266
AC$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 50-346
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 7.435 min
MS$FOCUSED_ION: BASE_PEAK 318.1698
MS$FOCUSED_ION: PRECURSOR_M/Z 318.17
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$SPLASH: splash10-014l-9700000000-97c575da54c856f9d0fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.05
53.0386 C4H5+ 1 53.0386 -0.45
54.0338 C3H4N+ 1 54.0338 -0.66
63.023 C5H3+ 1 63.0229 0.76
65.0386 C5H5+ 1 65.0386 0.07
75.023 C6H3+ 1 75.0229 1.58
77.0386 C6H5+ 1 77.0386 0.94
78.0466 C6H6+ 1 78.0464 2.93
79.0544 C6H7+ 1 79.0542 1.59
89.0386 C7H5+ 1 89.0386 0.68
91.0542 C7H7+ 1 91.0542 -0.12
95.0492 C6H7O+ 1 95.0491 0.2
102.0464 C8H6+ 1 102.0464 -0.02
103.0541 C8H7+ 1 103.0542 -0.89
115.0542 C9H7+ 1 115.0542 -0.28
116.0617 C9H8+ 1 116.0621 -2.87
126.0461 C10H6+ 1 126.0464 -2.27
127.0544 C10H7+ 1 127.0542 1.73
128.062 C10H8+ 1 128.0621 -0.61
139.0545 C11H7+ 1 139.0542 1.88
141.07 C11H9+ 1 141.0699 1.19
152.0626 C12H8+ 1 152.0621 3.85
165.0699 C13H9+ 1 165.0699 -0.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
51.0229 2298246 227
53.0386 1424859.1 141
54.0338 236267 23
63.023 891183.2 88
65.0386 6787167.5 672
75.023 1040607.5 103
77.0386 2158695.5 213
78.0466 1018457.1 100
79.0544 411194 40
89.0386 2004412.9 198
91.0542 8613598 852
95.0492 1115489 110
102.0464 2371365.8 234
103.0541 573910.9 56
115.0542 10089709 999
116.0617 458108.6 45
126.0461 438564.6 43
127.0544 820975.5 81
128.062 4223471 418
139.0545 714241.8 70
141.07 589572.7 58
152.0626 769615.5 76
165.0699 770309.8 76
//
