ACCESSION: MSBNK-Eawag-EQ01131004
RECORD_TITLE: Spirotetramat BYI08330-enol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-014i-0490000000-8d10cd11dc15b3f86945
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.58
79.0542 C6H7+ 1 79.0542 -0.24
81.0699 C6H9+ 1 81.0699 0.7
91.0543 C7H7+ 1 91.0542 0.63
96.0805 C6H10N+ 1 96.0808 -3.26
105.0697 C8H9+ 1 105.0699 -1.68
117.0699 C9H9+ 1 117.0699 -0.02
119.0854 C9H11+ 1 119.0855 -0.68
129.0701 C10H9+ 1 129.0699 2
131.0855 C10H11+ 1 131.0855 -0.11
133.0654 C9H9O+ 1 133.0648 4.56
136.0755 C8H10NO+ 1 136.0757 -1.56
143.0855 C11H11+ 1 143.0855 0.1
145.0648 C10H9O+ 1 145.0648 -0.05
145.1013 C11H13+ 1 145.1012 0.52
147.0805 C10H11O+ 1 147.0804 0.27
155.0856 C12H11+ 1 155.0855 0.66
160.1116 C11H14N+ 1 160.1121 -2.69
169.1009 C13H13+ 1 169.1012 -1.66
173.0597 C11H9O2+ 1 173.0597 -0.02
181.1016 C14H13+ 1 181.1012 2.23
182.1093 C14H14+ 1 182.109 1.56
183.117 C14H15+ 1 183.1168 1.15
188.1078 C12H14NO+ 1 188.107 4.18
192.0936 C15H12+ 1 192.0934 1.15
197.1325 C15H17+ 1 197.1325 0.12
200.1072 C13H14NO+ 1 200.107 0.99
207.1168 C16H15+ 1 207.1168 -0.27
214.1592 C15H20N+ 1 214.159 0.76
216.102 C13H14NO2+ 1 216.1019 0.22
225.1275 C16H17O+ 1 225.1274 0.63
253.1216 C17H17O2+ 1 253.1223 -2.63
270.149 C17H20NO2+ 1 270.1489 0.39
302.1759 C18H24NO3+ 1 302.1751 2.63
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0542 2910789.8 12
79.0542 1027463.2 4
81.0699 1031657.3 4
91.0543 2881265.5 12
96.0805 4546319 19
105.0697 1979618.9 8
117.0699 30488580 130
119.0854 16232039 69
129.0701 2401736.8 10
131.0855 3623451 15
133.0654 1474262.9 6
136.0755 1276983.8 5
143.0855 8526510 36
145.0648 6802194.5 29
145.1013 9691056 41
147.0805 3693266 15
155.0856 14410200 61
160.1116 2486260.2 10
169.1009 2876676.5 12
173.0597 17499148 75
181.1016 2049209.1 8
182.1093 3315008.5 14
183.117 4315059 18
188.1078 5528492 23
192.0936 2022339.9 8
197.1325 7371342 31
200.1072 1428717.5 6
207.1168 3398111.8 14
214.1592 1647521 7
216.102 232738368 999
225.1275 4018098 17
253.1216 3430761 14
270.149 37046084 159
302.1759 4895317 21
//
