ACCESSION: MSBNK-Eawag-EQ01131207
RECORD_TITLE: Spirotetramat BYI08330-monohydroxy; 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 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 120 % (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$SPLASH: splash10-00mo-8900000000-c35b4847c7ad6d80f375
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.32
53.0385 C4H5+ 1 53.0386 -1.39
55.0543 C4H7+ 1 55.0542 1.04
65.0386 C5H5+ 1 65.0386 0.31
67.0542 C5H7+ 1 67.0542 -0.35
77.0386 C6H5+ 1 77.0386 0.75
78.0465 C6H6+ 1 78.0464 1.17
79.0542 C6H7+ 1 79.0542 -0.24
80.0494 C5H6N+ 1 80.0495 -0.44
81.0699 C6H9+ 1 81.0699 0.05
91.0542 C7H7+ 1 91.0542 -0.04
93.0698 C7H9+ 1 93.0699 -0.74
95.0492 C6H7O+ 1 95.0491 0.12
103.0542 C8H7+ 1 103.0542 0
104.0623 C8H8+ 1 104.0621 2.01
105.0698 C8H9+ 1 105.0699 -0.3
107.0855 C8H11+ 1 107.0855 -0.58
115.0543 C9H7+ 1 115.0542 0.38
116.062 C9H8+ 1 116.0621 -0.51
117.0696 C9H9+ 1 117.0699 -2.3
119.0856 C9H11+ 1 119.0855 0.54
128.0621 C10H8+ 1 128.0621 0.46
129.07 C10H9+ 1 129.0699 1.06
130.0779 C10H10+ 1 130.0777 1.88
131.0858 C10H11+ 1 131.0855 2.1
141.0702 C11H9+ 1 141.0699 1.95
142.0775 C11H10+ 1 142.0777 -1.4
143.0853 C11H11+ 1 143.0855 -1.39
145.1009 C11H13+ 1 145.1012 -1.9
152.062 C12H8+ 1 152.0621 -0.47
153.0699 C12H9+ 1 153.0699 0.04
154.0777 C12H10+ 1 154.0777 0.26
155.0855 C12H11+ 1 155.0855 -0.03
165.0696 C13H9+ 1 165.0699 -1.81
166.0782 C13H10+ 1 166.0777 3.1
167.0857 C13H11+ 1 167.0855 0.91
169.1014 C13H13+ 1 169.1012 1.49
178.0776 C14H10+ 1 178.0777 -0.36
179.0852 C14H11+ 1 179.0855 -1.62
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
51.0229 801054.8 35
53.0385 2714734.2 121
55.0543 730380.1 32
65.0386 2452905 109
67.0542 3864348 173
77.0386 6003485 268
78.0465 313538.6 14
79.0542 7838818 351
80.0494 656111.6 29
81.0699 4788035 214
91.0542 22304610 999
93.0698 860206.7 38
95.0492 1334938 59
103.0542 2730872 122
104.0623 1141226.1 51
105.0698 3932738 176
107.0855 909098.6 40
115.0543 6509729.5 291
116.062 3978468.2 178
117.0696 3105319.5 139
119.0856 6456560 289
128.0621 4340806.5 194
129.07 3133287.8 140
130.0779 1887949.2 84
131.0858 733429.7 32
141.0702 3371201.2 150
142.0775 3089111.8 138
143.0853 428554.2 19
145.1009 458836.2 20
152.062 1036594.9 46
153.0699 2452692.8 109
154.0777 1090759.4 48
155.0855 1518774.4 68
165.0696 1814669.6 81
166.0782 890138.9 39
167.0857 1098373 49
169.1014 585356.6 26
178.0776 1221008.9 54
179.0852 1985695 88
//
