ACCESSION: MSBNK-Eawag-EQ01131202
RECORD_TITLE: Spirotetramat BYI08330-monohydroxy; LC-ESI-QFT; MS2; CE: 30%; 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 11312
CH$NAME: Spirotetramat BYI08330-monohydroxy
CH$NAME: 1-Azaspiro(4.5)decan-2-one, 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-
CH$NAME: 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO3
CH$EXACT_MASS: 303.1834
CH$SMILES: CC1=CC(=C(C=C1)C)C2C(C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H25NO3/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/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)
CH$LINK: PUBCHEM
CID:9879500
CH$LINK: INCHIKEY
HPQGJNTUXNUIDL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8055177
AC$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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-331
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 5.434 min
MS$FOCUSED_ION: BASE_PEAK 304.1905
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1907
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$SPLASH: splash10-0udi-0197000000-ffcf8dbbec8a22ad691e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 -0.24
98.0966 C6H12N+ 1 98.0964 1.98
109.0649 C7H9O+ 1 109.0648 0.71
119.0856 C9H11+ 1 119.0855 0.73
131.0857 C10H11+ 1 131.0855 1.05
134.0965 C9H12N+ 1 134.0964 0.62
143.0856 C11H11+ 1 143.0855 0.21
145.1016 C11H13+ 1 145.1012 2.83
148.0754 C9H10NO+ 1 148.0757 -1.66
157.1015 C12H13+ 1 157.1012 1.75
159.0802 C11H11O+ 1 159.0804 -1.25
162.0914 C10H12NO+ 1 162.0913 0.35
169.1011 C13H13+ 1 169.1012 -0.22
209.1326 C16H17+ 1 209.1325 0.64
211.1483 C16H19+ 1 211.1481 0.65
226.1592 C16H20N+ 1 226.159 0.95
227.1429 C16H19O+ 1 227.143 -0.63
254.1541 C17H20NO+ 1 254.1539 0.49
272.1648 C17H22NO2+ 1 272.1645 0.97
286.1799 C18H24NO2+ 1 286.1802 -0.84
304.1908 C18H26NO3+ 1 304.1907 0.22
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
81.0699 4937657 61
98.0966 775416.9 9
109.0649 2601066.5 32
119.0856 849270.3 10
131.0857 3357049.5 42
134.0965 468140.5 5
143.0856 444488.5 5
145.1016 488633.7 6
148.0754 1586300.8 19
157.1015 679922.1 8
159.0802 677921.4 8
162.0914 656380.9 8
169.1011 2714543.2 33
209.1326 4801300 60
211.1483 22041660 275
226.1592 2542330.5 31
227.1429 766327.1 9
254.1541 36403712 455
272.1648 21921406 274
286.1799 6268307 78
304.1908 79803136 999
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