ACCESSION: MSBNK-Eawag-EQ01131003
RECORD_TITLE: Spirotetramat BYI08330-enol; 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 11310
CH$NAME: Spirotetramat BYI08330-enol
CH$NAME: Cis-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro(4.5)dec-3-en-2-one
CH$NAME: 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.1678
CH$SMILES: CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)
CH$LINK: CHEBI
141400
CH$LINK: PUBCHEM
CID:54708610
CH$LINK: INCHIKEY
IDJJHEIUIYGFDX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23350261
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.514 min
MS$FOCUSED_ION: BASE_PEAK 302.1748
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1751
MS$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: splash10-0g4i-0192000000-3a23f1948b93ad150500
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0806 C6H10N+ 1 96.0808 -1.59
117.07 C9H9+ 1 117.0699 1.41
119.0857 C9H11+ 1 119.0855 1.11
124.0756 C7H10NO+ 1 124.0757 -0.79
131.0854 C10H11+ 1 131.0855 -1.27
136.0759 C8H10NO+ 1 136.0757 1.58
143.0857 C11H11+ 1 143.0855 1.49
145.0649 C10H9O+ 1 145.0648 0.79
147.0798 C10H11O+ 1 147.0804 -4.09
155.0855 C12H11+ 1 155.0855 -0.22
171.0802 C12H11O+ 1 171.0804 -1.46
173.0597 C11H9O2+ 1 173.0597 -0.29
183.1169 C14H15+ 1 183.1168 0.24
197.1323 C15H17+ 1 197.1325 -0.89
207.1164 C16H15+ 1 207.1168 -1.89
214.1596 C15H20N+ 1 214.159 2.89
216.1019 C13H14NO2+ 1 216.1019 0.14
225.1271 C16H17O+ 1 225.1274 -1.47
228.1021 C14H14NO2+ 1 228.1019 0.9
253.1225 C17H17O2+ 1 253.1223 0.81
270.1489 C17H20NO2+ 1 270.1489 0.28
302.1751 C18H24NO3+ 1 302.1751 0.1
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
96.0806 2406948.2 14
117.07 6845684.5 40
119.0857 4538153 26
124.0756 2014796.6 11
131.0854 1594951.2 9
136.0759 1612321.2 9
143.0857 3064053.2 18
145.0649 3017182 17
147.0798 1839313.4 10
155.0855 5869867 34
171.0802 1676151.5 9
173.0597 19141550 112
183.1169 3314412.8 19
197.1323 8952525 52
207.1164 2996173 17
214.1596 1948396.5 11
216.1019 146643296 861
225.1271 9879664 58
228.1021 2245476.5 13
253.1225 17180600 100
270.1489 170043312 999
302.1751 109411408 642
//
