ACCESSION: MSBNK-Eawag-EQ01131107
RECORD_TITLE: Spirotetramat BYI08330-ketohydroxy; LC-ESI-QFT; MS2; CE: 120%; 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 11311
CH$NAME: Spirotetramat BYI08330-ketohydroxy
CH$NAME: 3-(2,5-Dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro(4.5)decane-2,4-dione
CH$NAME: 3-(2,5-dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO4
CH$EXACT_MASS: 317.1627
CH$SMILES: CC1=CC(=C(C=C1)C)C2(C(=O)C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)
CH$LINK: PUBCHEM
CID:71312325
CH$LINK: INCHIKEY
XOVCVOLJZHNHLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
57546266
AC$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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346
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 7.435 min
MS$FOCUSED_ION: BASE_PEAK 318.1698
MS$FOCUSED_ION: PRECURSOR_M/Z 318.17
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$SPLASH: splash10-016u-3900000000-0f5973c4a04da5d587ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.12
53.0385 C4H5+ 1 53.0386 -1.39
54.0339 C3H4N+ 1 54.0338 0.89
65.0386 C5H5+ 1 65.0386 0.31
67.0542 C5H7+ 1 67.0542 -0.01
77.0386 C6H5+ 1 77.0386 0.15
79.0542 C6H7+ 1 79.0542 -0.05
81.0334 C5H5O+ 1 81.0335 -1.07
81.07 C6H9+ 1 81.0699 1.08
91.0542 C7H7+ 1 91.0542 0.21
95.0491 C6H7O+ 1 95.0491 -0.69
102.0467 C8H6+ 1 102.0464 3.19
103.0543 C8H7+ 1 103.0542 1.18
105.0694 C8H9+ 1 105.0699 -4.58
115.0542 C9H7+ 1 115.0542 -0.15
116.0622 C9H8+ 1 116.0621 1.27
117.0699 C9H9+ 1 117.0699 0.3
127.0544 C10H7+ 1 127.0542 1.61
128.0621 C10H8+ 1 128.0621 0.46
129.0697 C10H9+ 1 129.0699 -1.54
130.0654 C9H8N+ 1 130.0651 2.37
131.0858 C10H11+ 1 131.0855 2.45
141.0697 C11H9+ 1 141.0699 -1.51
142.0652 C10H8N+ 1 142.0651 0.66
142.0778 C11H10+ 1 142.0777 0.64
143.073 C10H9N+ 1 143.073 0.44
143.086 C11H11+ 1 143.0855 3.41
145.0644 C10H9O+ 1 145.0648 -2.89
152.0626 C12H8+ 1 152.0621 3.35
153.0701 C12H9+ 1 153.0699 1.44
154.0784 C12H10+ 1 154.0777 4.61
155.0859 C12H11+ 1 155.0855 2.24
165.0703 C13H9+ 1 165.0699 2.35
171.0808 C12H11O+ 1 171.0804 1.93
178.0784 C14H10+ 1 178.0777 3.66
204.0804 C15H10N+ 1 204.0808 -1.87
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
51.023 373618.7 19
53.0385 1703717.6 90
54.0339 1043752 55
65.0386 1526387.1 81
67.0542 1436755.5 76
77.0386 2615482.5 138
79.0542 2974220.8 157
81.0334 355383.2 18
81.07 346404.6 18
91.0542 16024307 850
95.0491 456772.8 24
102.0467 889551.2 47
103.0543 1526979.6 81
105.0694 1214696 64
115.0542 18822878 999
116.0622 2451217.2 130
117.0699 6692901.5 355
127.0544 1740209.8 92
128.0621 14939386 792
129.0697 1308748.5 69
130.0654 867722 46
131.0858 732075.3 38
141.0697 2431484.5 129
142.0652 451277.6 23
142.0778 742988.7 39
143.073 918530.8 48
143.086 1854742.6 98
145.0644 1352208.6 71
152.0626 1012704.2 53
153.0701 1431132.5 75
154.0784 384294.3 20
155.0859 449151.9 23
165.0703 2998681.5 159
171.0808 612975.1 32
178.0784 690137.1 36
204.0804 326397.9 17
//
