ACCESSION: MSBNK-Eawag-EQ01131104
RECORD_TITLE: Spirotetramat BYI08330-ketohydroxy; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03di-0690000000-8650216a45cd4aa5e8ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.38
79.0545 C6H7+ 1 79.0542 3.23
81.0697 C6H9+ 1 81.0699 -2.59
91.054 C7H7+ 1 91.0542 -2.97
94.065 C6H8N+ 1 94.0651 -1.66
96.0808 C6H10N+ 1 96.0808 -0.09
107.0494 C7H7O+ 1 107.0491 2.36
115.0545 C9H7+ 1 115.0542 2.7
117.0699 C9H9+ 1 117.0699 -0.09
122.0599 C7H8NO+ 1 122.06 -0.83
129.0698 C10H9+ 1 129.0699 -0.83
131.0854 C10H11+ 1 131.0855 -1.16
133.0647 C9H9O+ 1 133.0648 -0.83
140.0705 C7H10NO2+ 1 140.0706 -0.6
143.0857 C11H11+ 1 143.0855 1.06
145.0645 C10H9O+ 1 145.0648 -2.05
155.0853 C12H11+ 1 155.0855 -1.4
159.0802 C11H11O+ 1 159.0804 -1.83
160.0752 C10H10NO+ 1 160.0757 -2.83
165.0702 C13H9+ 1 165.0699 1.71
169.1011 C13H13+ 1 169.1012 -0.22
171.0805 C12H11O+ 1 171.0804 0.5
173.0599 C11H9O2+ 1 173.0597 1.39
186.0913 C12H12NO+ 1 186.0913 -0.23
195.1161 C15H15+ 1 195.1168 -3.75
212.143 C15H18N+ 1 212.1434 -1.85
214.0863 C13H12NO2+ 1 214.0863 0.2
222.1274 C16H16N+ 1 222.1277 -1.54
223.112 C16H15O+ 1 223.1117 1.37
226.0863 C14H12NO2+ 1 226.0863 0.08
235.0992 C16H13NO+ 1 235.0992 0.32
240.1383 C16H18NO+ 1 240.1383 0.18
250.1226 C17H16NO+ 1 250.1226 0.03
268.1333 C17H18NO2+ 1 268.1332 0.25
300.1599 C18H22NO3+ 1 300.1594 1.61
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.0541 996622.7 29
79.0545 593043.5 17
81.0697 480231.4 14
91.054 338815.9 9
94.065 702959.7 20
96.0808 1007358.1 29
107.0494 395617.9 11
115.0545 550789.2 16
117.0699 8568319 252
122.0599 2005941 59
129.0698 721494.4 21
131.0854 685117.9 20
133.0647 653661.6 19
140.0705 558404.8 16
143.0857 2573724.5 75
145.0645 2351570.2 69
155.0853 1796368.6 52
159.0802 731349.8 21
160.0752 282309.1 8
165.0702 394178.5 11
169.1011 495066.6 14
171.0805 4783709 141
173.0599 2204385.2 65
186.0913 1075753.1 31
195.1161 1340659.2 39
212.143 1080472.8 31
214.0863 33860180 999
222.1274 772490.9 22
223.112 566617.9 16
226.0863 1095840.5 32
235.0992 1019373 30
240.1383 1117455 32
250.1226 1099640.2 32
268.1333 6107164 180
300.1599 508096.8 14
//
