ACCESSION: MSBNK-Eawag-EQ01131105
RECORD_TITLE: Spirotetramat BYI08330-ketohydroxy; 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 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 75 % (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$SPLASH: splash10-02t9-1920000000-5bf55e0123615f346d3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.13
67.0544 C5H7+ 1 67.0542 2.15
77.0387 C6H5+ 1 77.0386 1.44
79.0541 C6H7+ 1 79.0542 -1.3
81.07 C6H9+ 1 81.0699 2.02
91.0542 C7H7+ 1 91.0542 -0.12
94.0652 C6H8N+ 1 94.0651 1.17
96.081 C6H10N+ 1 96.0808 2.22
105.07 C8H9+ 1 105.0699 1.59
115.054 C9H7+ 1 115.0542 -1.87
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.79
122.0601 C7H8NO+ 1 122.06 0.36
128.0618 C10H8+ 1 128.0621 -1.8
129.0701 C10H9+ 1 129.0699 2
131.0856 C10H11+ 1 131.0855 0.7
133.0653 C9H9O+ 1 133.0648 4.1
141.0699 C11H9+ 1 141.0699 0.11
143.0854 C11H11+ 1 143.0855 -0.54
145.0648 C10H9O+ 1 145.0648 0.05
155.0861 C12H11+ 1 155.0855 3.71
158.0964 C11H12N+ 1 158.0964 0.14
159.0809 C11H11O+ 1 159.0804 2.87
160.0758 C10H10NO+ 1 160.0757 0.41
165.0698 C13H9+ 1 165.0699 -0.42
170.0962 C12H12N+ 1 170.0964 -1.43
171.0805 C12H11O+ 1 171.0804 0.24
173.0601 C11H9O2+ 1 173.0597 2.45
186.0911 C12H12NO+ 1 186.0913 -1.22
195.1171 C15H15+ 1 195.1168 1.57
214.0863 C13H12NO2+ 1 214.0863 0.27
226.0866 C14H12NO2+ 1 226.0863 1.36
234.0915 C16H12NO+ 1 234.0913 0.51
235.0992 C16H13NO+ 1 235.0992 0.19
268.1337 C17H18NO2+ 1 268.1332 1.85
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0387 358219.2 25
67.0544 1640755 117
77.0387 444119.8 31
79.0541 1280506 92
81.07 794020.8 57
91.0542 1363603.5 98
94.0652 1245066.8 89
96.081 678715.6 48
105.07 890235.9 63
115.054 2305123.8 165
117.0699 13792568 991
119.0856 812760.3 58
122.0601 1206137.4 86
128.0618 1999704.9 143
129.0701 1296576.5 93
131.0856 1448126.9 104
133.0653 284912.5 20
141.0699 591752.4 42
143.0854 7180329 516
145.0648 2982609.2 214
155.0861 1567413.4 112
158.0964 1553738.4 111
159.0809 1222306 87
160.0758 363578.5 26
165.0698 993914.9 71
170.0962 762075.4 54
171.0805 8120839 583
173.0601 939946.6 67
186.0911 1324500.2 95
195.1171 556917.1 40
214.0863 13896904 999
226.0866 690581.9 49
234.0915 508424 36
235.0992 1147338.1 82
268.1337 466843.8 33
//
