ACCESSION: MSBNK-Eawag-EQ01131203
RECORD_TITLE: Spirotetramat BYI08330-monohydroxy; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0hh9-2890000000-1e7921395fdda52a3353
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.26
79.0541 C6H7+ 1 79.0542 -1.01
81.0698 C6H9+ 1 81.0699 -0.33
91.0543 C7H7+ 1 91.0542 1.3
93.0698 C7H9+ 1 93.0699 -0.58
98.0963 C6H12N+ 1 98.0964 -1.44
105.0697 C8H9+ 1 105.0699 -1.97
108.081 C7H10N+ 1 108.0808 1.75
109.0648 C7H9O+ 1 109.0648 0.36
119.0855 C9H11+ 1 119.0855 -0.62
120.0812 C8H10N+ 1 120.0808 3.75
126.0913 C7H12NO+ 1 126.0913 -0.04
131.0855 C10H11+ 1 131.0855 -0.23
133.1013 C10H13+ 1 133.1012 0.71
134.0964 C9H12N+ 1 134.0964 0.05
143.0852 C11H11+ 1 143.0855 -2.14
145.1011 C11H13+ 1 145.1012 -0.32
147.0807 C10H11O+ 1 147.0804 1.52
148.0756 C9H10NO+ 1 148.0757 -0.33
155.0857 C12H11+ 1 155.0855 1.25
157.1013 C12H13+ 1 157.1012 0.69
162.0916 C10H12NO+ 1 162.0913 1.57
169.101 C13H13+ 1 169.1012 -0.85
183.1165 C14H15+ 1 183.1168 -1.85
196.1242 C15H16+ 1 196.1247 -2.23
198.1281 C14H16N+ 1 198.1277 1.92
200.1065 C13H14NO+ 1 200.107 -2.22
209.1325 C16H17+ 1 209.1325 -0.02
211.1482 C16H19+ 1 211.1481 0.29
226.1591 C16H20N+ 1 226.159 0.14
237.1274 C17H17O+ 1 237.1274 0.07
244.1696 C16H22NO+ 1 244.1696 0.09
254.1539 C17H20NO+ 1 254.1539 0.01
272.1644 C17H22NO2+ 1 272.1645 -0.26
286.1795 C18H24NO2+ 1 286.1802 -2.34
304.1906 C18H26NO3+ 1 304.1907 -0.38
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
67.0541 4049618.2 172
79.0541 1630045.5 69
81.0698 9866613 420
91.0543 591901.2 25
93.0698 1837754.4 78
98.0963 1993561.5 85
105.0697 2414717.5 103
108.081 791140.5 33
109.0648 1782103.4 76
119.0855 7172213.5 306
120.0812 681379.3 29
126.0913 635448.6 27
131.0855 14361974 612
133.1013 611382.3 26
134.0964 3451059.2 147
143.0852 2807155.5 119
145.1011 3525987 150
147.0807 1383214.8 59
148.0756 7755864.5 330
155.0857 1652338.4 70
157.1013 3829583.5 163
162.0916 1056026.9 45
169.101 10602756 452
183.1165 2172168.8 92
196.1242 1552524.6 66
198.1281 628091 26
200.1065 3303429.2 140
209.1325 6272846 267
211.1482 20442752 872
226.1591 9960801 424
237.1274 1204318.4 51
244.1696 729486.6 31
254.1539 23413960 999
272.1644 5618565.5 239
286.1795 935563 39
304.1906 4160154.8 177
//
