ACCESSION: MSBNK-Eawag-EQ01131103
RECORD_TITLE: Spirotetramat BYI08330-ketohydroxy; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-03xr-0191000000-8022342586c4b13ec2de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.69
94.0649 C6H8N+ 1 94.0651 -2.15
109.0643 C7H9O+ 1 109.0648 -4.82
117.0697 C9H9+ 1 117.0699 -1.52
122.0602 C7H8NO+ 1 122.06 1.48
140.0706 C7H10NO2+ 1 140.0706 0.17
143.0855 C11H11+ 1 143.0855 -0.22
145.0645 C10H9O+ 1 145.0648 -1.84
155.0852 C12H11+ 1 155.0855 -2
171.0802 C12H11O+ 1 171.0804 -1.19
173.0601 C11H9O2+ 1 173.0597 2.45
212.1439 C15H18N+ 1 212.1434 2.4
214.0863 C13H12NO2+ 1 214.0863 0.05
222.127 C16H16N+ 1 222.1277 -3.12
223.1114 C16H15O+ 1 223.1117 -1.5
225.1275 C16H17O+ 1 225.1274 0.36
226.0861 C14H12NO2+ 1 226.0863 -0.59
235.0997 C16H13NO+ 1 235.0992 2.46
240.1382 C16H18NO+ 1 240.1383 -0.33
268.1332 C17H18NO2+ 1 268.1332 0.14
300.1596 C18H22NO3+ 1 300.1594 0.49
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
67.0542 535920.4 15
94.0649 301575.4 8
109.0643 756640.8 21
117.0697 2160838.2 61
122.0602 2356273 66
140.0706 648276.3 18
143.0855 440172.4 12
145.0645 1080557.5 30
155.0852 1148279.1 32
171.0802 841361 23
173.0601 3360616.5 95
212.1439 1255186.9 35
214.0863 35311208 999
222.127 700891.8 19
223.1114 675333.7 19
225.1275 517084.1 14
226.0861 1509899.9 42
235.0997 318470.5 9
240.1382 3416655.8 96
268.1332 34692836 981
300.1596 16100130 455
//
