ACCESSION: MSBNK-Eawag-EQ01131009
RECORD_TITLE: Spirotetramat BYI08330-enol; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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-7900000000-44f673215f142f81efcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.55
53.0386 C4H5+ 1 53.0386 -0.1
65.0386 C5H5+ 1 65.0386 -0.28
77.0387 C6H5+ 1 77.0386 1.24
78.0464 C6H6+ 1 78.0464 0.29
79.0542 C6H7+ 1 79.0542 -0.15
89.0386 C7H5+ 1 89.0386 0.08
91.0542 C7H7+ 1 91.0542 0.04
95.0492 C6H7O+ 1 95.0491 0.6
102.0463 C8H6+ 1 102.0464 -0.62
103.0542 C8H7+ 1 103.0542 -0.22
104.0623 C8H8+ 1 104.0621 2.01
105.0698 C8H9+ 1 105.0699 -0.44
115.0543 C9H7+ 1 115.0542 0.25
116.0619 C9H8+ 1 116.0621 -1.17
117.07 C9H9+ 1 117.0699 0.96
127.0541 C10H7+ 1 127.0542 -0.74
128.0621 C10H8+ 1 128.0621 -0.01
129.0698 C10H9+ 1 129.0699 -0.48
130.0651 C9H8N+ 1 130.0651 -0.1
139.0544 C11H7+ 1 139.0542 1.22
141.07 C11H9+ 1 141.0699 0.76
144.0811 C10H10N+ 1 144.0808 2.34
145.0648 C10H9O+ 1 145.0648 0.16
152.0624 C12H8+ 1 152.0621 2.14
165.0703 C13H9+ 1 165.0699 2.72
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.023 6514425 160
53.0386 7658802 188
65.0386 19743714 485
77.0387 15796749 388
78.0464 6270834.5 154
79.0542 3908628.5 96
89.0386 6257279.5 153
91.0542 31071554 763
95.0492 4645979 114
102.0463 7422224 182
103.0542 8532384 209
104.0623 2096021.8 51
105.0698 2043340.5 50
115.0543 40632648 999
116.0619 1249801.5 30
117.07 2514732.8 61
127.0541 4334915.5 106
128.0621 24758198 608
129.0698 7067630.5 173
130.0651 3569665.8 87
139.0544 2964198.5 72
141.07 2342141.8 57
144.0811 3253071.8 79
145.0648 1736609.6 42
152.0624 5026548.5 123
165.0703 2504527.5 61
//
