ACCESSION: MSBNK-Eawag-EQ01131209
RECORD_TITLE: Spirotetramat BYI08330-monohydroxy; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0gdi-9600000000-6267a219bc1208d8b1b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2
51.0229 C4H3+ 1 51.0229 0.4
53.0386 C4H5+ 1 53.0386 0.34
55.0542 C4H7+ 1 55.0542 -0.07
63.023 C5H3+ 1 63.0229 0.52
65.0386 C5H5+ 1 65.0386 -0.04
67.0543 C5H7+ 1 67.0542 1.35
77.0386 C6H5+ 1 77.0386 0.15
78.0464 C6H6+ 1 78.0464 0.49
79.0541 C6H7+ 1 79.0542 -1.01
81.0697 C6H9+ 1 81.0699 -1.74
89.0386 C7H5+ 1 89.0386 0.68
91.0542 C7H7+ 1 91.0542 -0.46
95.0493 C6H7O+ 1 95.0491 1.48
102.0466 C8H6+ 1 102.0464 1.48
103.0544 C8H7+ 1 103.0542 1.33
104.0621 C8H8+ 1 104.0621 0.69
105.07 C8H9+ 1 105.0699 1.15
115.0543 C9H7+ 1 115.0542 0.51
117.0701 C9H9+ 1 117.0699 1.93
127.0547 C10H7+ 1 127.0542 3.95
128.062 C10H8+ 1 128.0621 -0.37
129.0698 C10H9+ 1 129.0699 -0.24
130.0651 C9H8N+ 1 130.0651 0.02
141.0698 C11H9+ 1 141.0699 -0.54
152.0619 C12H8+ 1 152.0621 -0.97
153.07 C12H9+ 1 153.0699 0.54
165.0698 C13H9+ 1 165.0699 -0.6
178.0779 C14H10+ 1 178.0777 0.84
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0152 671399 59
51.0229 4793921 425
53.0386 2925530.2 259
55.0542 500886.3 44
63.023 662687.1 58
65.0386 7639864 678
67.0543 500344.2 44
77.0386 6244185 554
78.0464 1833362.2 162
79.0541 2385509 211
81.0697 307242 27
89.0386 1107167.9 98
91.0542 9417510 835
95.0493 2170109.2 192
102.0466 776756.1 68
103.0544 2216881.8 196
104.0621 614456.1 54
105.07 624593.4 55
115.0543 11255871 999
117.0701 336856.8 29
127.0547 586036.6 52
128.062 4834159 429
129.0698 722179.8 64
130.0651 358928.9 31
141.0698 1919796.9 170
152.0619 1789953.9 158
153.07 760290.9 67
165.0698 1991891.8 176
178.0779 820707.6 72
//
