ACCESSION: MSBNK-Eawag-EQ01131005
RECORD_TITLE: Spirotetramat BYI08330-enol; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-0950000000-ec037b768a1d65009d28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.35
79.0543 C6H7+ 1 79.0542 0.72
81.0699 C6H9+ 1 81.0699 0.33
91.0543 C7H7+ 1 91.0542 0.38
96.0808 C6H10N+ 1 96.0808 -0.24
105.07 C8H9+ 1 105.0699 1.52
115.0543 C9H7+ 1 115.0542 0.45
117.0699 C9H9+ 1 117.0699 0.24
119.0855 C9H11+ 1 119.0855 0.02
124.0393 C6H6NO2+ 1 124.0393 0.08
129.0699 C10H9+ 1 129.0699 -0.12
130.0777 C10H10+ 1 130.0777 -0.12
131.0857 C10H11+ 1 131.0855 1.17
133.0645 C9H9O+ 1 133.0648 -2.44
143.0857 C11H11+ 1 143.0855 1.38
145.0882 C10H11N+ 1 145.0886 -2.61
145.1013 C11H13+ 1 145.1012 0.52
147.0805 C10H11O+ 1 147.0804 0.17
155.0856 C12H11+ 1 155.0855 0.37
157.1018 C12H13+ 1 157.1012 3.79
158.0726 C11H10O+ 1 158.0726 0.17
160.112 C11H14N+ 1 160.1121 -0.31
167.0857 C13H11+ 1 167.0855 1.1
169.1015 C13H13+ 1 169.1012 2.04
172.1121 C12H14N+ 1 172.1121 -0.13
173.0596 C11H9O2+ 1 173.0597 -0.82
181.102 C14H13+ 1 181.1012 4.59
182.1095 C14H14+ 1 182.109 2.48
188.107 C12H14NO+ 1 188.107 -0.12
192.0931 C15H12+ 1 192.0934 -1.55
207.1174 C16H15+ 1 207.1168 2.9
216.102 C13H14NO2+ 1 216.1019 0.57
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
67.0543 2004378 14
79.0543 2703530 20
81.0699 1947522 14
91.0543 5872596.5 43
96.0808 3833320.5 28
105.07 8587275 63
115.0543 4808159.5 35
117.0699 52948352 394
119.0855 29189568 217
124.0393 2194311.8 16
129.0699 3812492.5 28
130.0777 7266024 54
131.0857 3924108.5 29
133.0645 1447121.8 10
143.0857 14220627 105
145.0882 5932105 44
145.1013 28578666 212
147.0805 6118238.5 45
155.0856 14036766 104
157.1018 1871164 13
158.0726 2871209.5 21
160.112 6424360.5 47
167.0857 1695017.2 12
169.1015 3367923.2 25
172.1121 1481428 11
173.0596 3378990.5 25
181.102 1564204 11
182.1095 3226877.2 24
188.107 10534652 78
192.0931 2140659.8 15
207.1174 1404704.1 10
216.102 134053248 999
//
