ACCESSION: MSBNK-Eawag-EQ01131008
RECORD_TITLE: Spirotetramat BYI08330-enol; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-016u-4900000000-130044cb6ab23a8a360a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.75
53.0386 C4H5+ 1 53.0386 0.34
54.0339 C3H4N+ 1 54.0338 1.03
55.0179 C3H3O+ 1 55.0178 1.2
65.0386 C5H5+ 1 65.0386 0.78
67.0541 C5H7+ 1 67.0542 -1.15
77.0385 C6H5+ 1 77.0386 -0.74
78.0462 C6H6+ 1 78.0464 -2.05
79.0543 C6H7+ 1 79.0542 1.11
89.0387 C7H5+ 1 89.0386 1.19
91.0542 C7H7+ 1 91.0542 -0.12
95.0494 C6H7O+ 1 95.0491 2.85
102.0464 C8H6+ 1 102.0464 0.28
103.0543 C8H7+ 1 103.0542 0.52
104.0622 C8H8+ 1 104.0621 1.86
105.0695 C8H9+ 1 105.0699 -3.56
115.0542 C9H7+ 1 115.0542 -0.02
116.0622 C9H8+ 1 116.0621 1.6
117.0701 C9H9+ 1 117.0699 1.87
119.0858 C9H11+ 1 119.0855 2.2
127.0543 C10H7+ 1 127.0542 0.95
128.062 C10H8+ 1 128.0621 -0.49
129.0698 C10H9+ 1 129.0699 -0.24
130.0653 C9H8N+ 1 130.0651 1.66
130.0777 C10H10+ 1 130.0777 0.23
139.0541 C11H7+ 1 139.0542 -0.76
141.0695 C11H9+ 1 141.0699 -2.81
144.0808 C10H10N+ 1 144.0808 0.12
152.0621 C12H8+ 1 152.0621 0.23
153.0704 C12H9+ 1 153.0699 3.13
157.0649 C11H9O+ 1 157.0648 0.45
165.07 C13H9+ 1 165.0699 0.97
178.0782 C14H10+ 1 178.0777 2.72
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
51.023 2066892.9 41
53.0386 4619036 92
54.0339 1450106 28
55.0179 984113.9 19
65.0386 10636137 212
67.0541 1642929.2 32
77.0385 12010819 239
78.0462 4150968 82
79.0543 7789675.5 155
89.0387 1700609.9 33
91.0542 43975920 877
95.0494 3223371.2 64
102.0464 4196975.5 83
103.0543 9739025 194
104.0622 3470355 69
105.0695 8111183 161
115.0542 50076676 999
116.0622 3428538.5 68
117.0701 7398292 147
119.0858 3642739 72
127.0543 4695917 93
128.062 27106300 540
129.0698 17990560 358
130.0653 6115176 121
130.0777 4041643.5 80
139.0541 1427493.9 28
141.0695 4979412.5 99
144.0808 6963913 138
152.0621 5514221 110
153.0704 3047901.8 60
157.0649 1321351 26
165.07 3773831 75
178.0782 1461628.8 29
//
