ACCESSION: MSBNK-Eawag-EQ01131106
RECORD_TITLE: Spirotetramat BYI08330-ketohydroxy; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-014l-1900000000-c68bad0896fc26dae79b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.81
54.0338 C3H4N+ 1 54.0338 0.11
67.0543 C5H7+ 1 67.0542 0.44
77.0386 C6H5+ 1 77.0386 0.05
79.0541 C6H7+ 1 79.0542 -1.11
81.0335 C5H5O+ 1 81.0335 -0.23
81.0698 C6H9+ 1 81.0699 -0.61
91.0542 C7H7+ 1 91.0542 -0.29
94.0653 C6H8N+ 1 94.0651 1.9
95.0496 C6H7O+ 1 95.0491 4.45
96.0809 C6H10N+ 1 96.0808 1.34
105.0701 C8H9+ 1 105.0699 2.1
107.0491 C7H7O+ 1 107.0491 -0.28
115.0543 C9H7+ 1 115.0542 0.38
116.0625 C9H8+ 1 116.0621 3.96
117.0699 C9H9+ 1 117.0699 -0.09
119.0856 C9H11+ 1 119.0855 0.54
122.0605 C7H8NO+ 1 122.06 3.42
128.0621 C10H8+ 1 128.0621 -0.01
129.0697 C10H9+ 1 129.0699 -1.07
130.0653 C9H8N+ 1 130.0651 1.43
131.0856 C10H11+ 1 131.0855 0.94
141.0703 C11H9+ 1 141.0699 2.81
142.0653 C10H8N+ 1 142.0651 1.2
143.0732 C10H9N+ 1 143.073 1.4
143.0855 C11H11+ 1 143.0855 -0.33
144.0812 C10H10N+ 1 144.0808 2.98
145.0648 C10H9O+ 1 145.0648 -0.05
153.0705 C12H9+ 1 153.0699 4.33
155.0858 C12H11+ 1 155.0855 1.55
156.0572 C11H8O+ 1 156.057 1.22
158.0963 C11H12N+ 1 158.0964 -0.73
159.0805 C11H11O+ 1 159.0804 0.57
165.0698 C13H9+ 1 165.0699 -0.23
171.0807 C12H11O+ 1 171.0804 1.75
179.0862 C14H11+ 1 179.0855 3.92
186.0912 C12H12NO+ 1 186.0913 -0.73
214.0868 C13H12NO2+ 1 214.0863 2.76
234.0919 C16H12NO+ 1 234.0913 2.27
235.0991 C16H13NO+ 1 235.0992 -0.26
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0385 521143.3 35
54.0338 894054.9 60
67.0543 1958486.9 132
77.0386 724409.9 49
79.0541 2237016.5 151
81.0335 481035.6 32
81.0698 622011.8 42
91.0542 3792591.5 257
94.0653 1007120.4 68
95.0496 486513.2 33
96.0809 594567.9 40
105.0701 1323656 89
107.0491 498241.1 33
115.0543 6649715.5 451
116.0625 436447.7 29
117.0699 14727510 999
119.0856 427681.2 29
122.0605 250842.2 17
128.0621 7026800 476
129.0697 1664525.9 112
130.0653 420445.5 28
131.0856 2143229.5 145
141.0703 1026591.8 69
142.0653 530535 35
143.0732 607891.2 41
143.0855 7459052 505
144.0812 543868.9 36
145.0648 3309847.5 224
153.0705 447460.3 30
155.0858 1414237.5 95
156.0572 256150.3 17
158.0963 1521317 103
159.0805 1197686.8 81
165.0698 1941854.4 131
171.0807 6210245 421
179.0862 478190.9 32
186.0912 831268.4 56
214.0868 3290477 223
234.0919 445685.3 30
235.0991 769788.4 52
//
