ACCESSION: MSBNK-Eawag-EQ01131208
RECORD_TITLE: Spirotetramat BYI08330-monohydroxy; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-00mo-9700000000-3a01a796cd979a8b3a3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.15
53.0386 C4H5+ 1 53.0386 -0.1
55.0542 C4H7+ 1 55.0542 0
65.0386 C5H5+ 1 65.0386 -0.16
67.0542 C5H7+ 1 67.0542 0.22
77.0386 C6H5+ 1 77.0386 -0.24
78.0463 C6H6+ 1 78.0464 -1.17
79.0542 C6H7+ 1 79.0542 0.24
80.0498 C5H6N+ 1 80.0495 3.56
81.0697 C6H9+ 1 81.0699 -2.02
89.0387 C7H5+ 1 89.0386 1.54
91.0542 C7H7+ 1 91.0542 0.04
95.0491 C6H7O+ 1 95.0491 -0.04
103.0542 C8H7+ 1 103.0542 0.07
104.0622 C8H8+ 1 104.0621 1.64
105.0698 C8H9+ 1 105.0699 -0.81
115.0542 C9H7+ 1 115.0542 0.05
116.062 C9H8+ 1 116.0621 -0.57
117.0702 C9H9+ 1 117.0699 2.72
119.0854 C9H11+ 1 119.0855 -0.94
127.0546 C10H7+ 1 127.0542 3.11
128.0619 C10H8+ 1 128.0621 -0.85
129.0698 C10H9+ 1 129.0699 -0.36
130.0651 C9H8N+ 1 130.0651 -0.1
130.0776 C10H10+ 1 130.0777 -0.94
141.0699 C11H9+ 1 141.0699 0.43
142.0777 C11H10+ 1 142.0777 0
152.0623 C12H8+ 1 152.0621 1.94
153.07 C12H9+ 1 153.0699 0.74
154.0783 C12H10+ 1 154.0777 3.62
165.0699 C13H9+ 1 165.0699 0.04
178.0783 C14H10+ 1 178.0777 3.41
179.0859 C14H11+ 1 179.0855 1.96
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
51.023 3245113 133
53.0386 5436492 224
55.0542 840664.1 34
65.0386 8419023 347
67.0542 2768217.5 114
77.0386 11154098 460
78.0463 2027600.6 83
79.0542 8203017.5 338
80.0498 722438.4 29
81.0697 2413403 99
89.0387 708789.7 29
91.0542 24213806 999
95.0491 2751501 113
103.0542 3764873.2 155
104.0622 1916508.2 79
105.0698 3524030.8 145
115.0542 15285467 630
116.062 3232690 133
117.0702 1949950.2 80
119.0854 1329115.5 54
127.0546 1047180.8 43
128.0619 6983341.5 288
129.0698 3703869.2 152
130.0651 1134229.4 46
130.0776 745324.3 30
141.0699 6115003 252
142.0777 1030139.1 42
152.0623 1947593.2 80
153.07 2989511 123
154.0783 565476.1 23
165.0699 3462893.2 142
178.0783 1847520.1 76
179.0859 371561.8 15
//
