ACCESSION: MSBNK-Eawag-EQ01131006
RECORD_TITLE: Spirotetramat BYI08330-enol; LC-ESI-QFT; MS2; CE: 90%; 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 11310
CH$NAME: Spirotetramat BYI08330-enol
CH$NAME: Cis-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro(4.5)dec-3-en-2-one
CH$NAME: 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.1678
CH$SMILES: CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H23NO3/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/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)
CH$LINK: CHEBI
141400
CH$LINK: PUBCHEM
CID:54708610
CH$LINK: INCHIKEY
IDJJHEIUIYGFDX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23350261
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.514 min
MS$FOCUSED_ION: BASE_PEAK 302.1748
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1751
MS$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: splash10-014i-1910000000-ba1a4327bd2d8620c0e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.03
55.0544 C4H7+ 1 55.0542 3.33
67.0543 C5H7+ 1 67.0542 1.58
79.0545 C6H7+ 1 79.0542 3.14
81.0702 C6H9+ 1 81.0699 4
91.0543 C7H7+ 1 91.0542 0.71
96.0808 C6H10N+ 1 96.0808 0.71
103.0545 C8H7+ 1 103.0542 2.44
105.0699 C8H9+ 1 105.0699 -0.22
115.0542 C9H7+ 1 115.0542 -0.28
116.0621 C9H8+ 1 116.0621 0.35
117.0699 C9H9+ 1 117.0699 -0.02
119.0856 C9H11+ 1 119.0855 0.73
124.0393 C6H6NO2+ 1 124.0393 0.32
128.0622 C10H8+ 1 128.0621 0.82
129.0698 C10H9+ 1 129.0699 -0.36
130.0777 C10H10+ 1 130.0777 0.12
131.0859 C10H11+ 1 131.0855 2.68
133.0649 C9H9O+ 1 133.0648 0.54
142.0778 C11H10+ 1 142.0777 0.86
143.0854 C11H11+ 1 143.0855 -0.65
144.081 C10H10N+ 1 144.0808 1.6
145.0649 C10H9O+ 1 145.0648 0.9
145.0884 C10H11N+ 1 145.0886 -1.56
145.1015 C11H13+ 1 145.1012 2.1
147.0806 C10H11O+ 1 147.0804 0.89
153.0699 C12H9+ 1 153.0699 0.04
155.0857 C12H11+ 1 155.0855 1.05
157.0641 C11H9O+ 1 157.0648 -4.6
157.0887 C11H11N+ 1 157.0886 0.61
158.0725 C11H10O+ 1 158.0726 -0.99
160.1123 C11H14N+ 1 160.1121 1.59
167.0858 C13H11+ 1 167.0855 1.74
169.1014 C13H13+ 1 169.1012 1.4
170.097 C12H12N+ 1 170.0964 3.32
179.0857 C14H11+ 1 179.0855 1.19
183.0682 C12H9NO+ 1 183.0679 1.8
188.1071 C12H14NO+ 1 188.107 0.45
192.093 C15H12+ 1 192.0934 -1.71
216.102 C13H14NO2+ 1 216.1019 0.57
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0385 985670.5 18
55.0544 1959464.8 35
67.0543 3329209 60
79.0545 5087917.5 93
81.0702 1710509 31
91.0543 17243418 315
96.0808 2046040.8 37
103.0545 1770949 32
105.0699 17897572 327
115.0542 16939638 309
116.0621 2215194.2 40
117.0699 54590568 999
119.0856 31666546 579
124.0393 2102035.5 38
128.0622 9742971 178
129.0698 7182024 131
130.0777 20976132 383
131.0859 3728014.5 68
133.0649 2746496.5 50
142.0778 2052355.8 37
143.0854 16215978 296
144.081 1081170.8 19
145.0649 2267103.5 41
145.0884 11095053 203
145.1015 25734854 470
147.0806 4551202 83
153.0699 3143144.8 57
155.0857 11803736 216
157.0641 1118347.2 20
157.0887 2389903.2 43
158.0725 6256869.5 114
160.1123 5351630.5 97
167.0858 2948279.2 53
169.1014 2389897.8 43
170.097 2398354.8 43
179.0857 3170708 58
183.0682 3070548 56
188.1071 7650028 139
192.093 2560336.5 46
216.102 38476856 704
//
