ACCESSION: MSBNK-Eawag-EQ01131206
RECORD_TITLE: Spirotetramat BYI08330-monohydroxy; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-015c-5900000000-2a49931067e24180f18f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.05
  55.0543 C4H7+ 1 55.0542 0.9
  56.0495 C3H6N+ 1 56.0495 1.02
  65.0387 C5H5+ 1 65.0386 1.72
  67.0542 C5H7+ 1 67.0542 -0.12
  77.0385 C6H5+ 1 77.0386 -0.64
  79.0543 C6H7+ 1 79.0542 0.34
  80.0494 C5H6N+ 1 80.0495 -1.39
  81.0699 C6H9+ 1 81.0699 -0.14
  82.0654 C5H8N+ 1 82.0651 2.82
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0698 C7H9+ 1 93.0699 -0.58
  95.0491 C6H7O+ 1 95.0491 -0.04
  96.0806 C6H10N+ 1 96.0808 -1.91
  98.0964 C6H12N+ 1 98.0964 -0.74
  103.0542 C8H7+ 1 103.0542 -0.22
  105.0698 C8H9+ 1 105.0699 -0.73
  107.0856 C8H11+ 1 107.0855 0.92
  108.0806 C7H10N+ 1 108.0808 -1.85
  115.0543 C9H7+ 1 115.0542 0.25
  116.0621 C9H8+ 1 116.0621 0.08
  117.0698 C9H9+ 1 117.0699 -0.41
  118.0777 C9H10+ 1 118.0777 0.2
  119.0855 C9H11+ 1 119.0855 -0.04
  120.0808 C8H10N+ 1 120.0808 0.51
  128.062 C10H8+ 1 128.0621 -0.37
  129.0698 C10H9+ 1 129.0699 -0.36
  130.0778 C10H10+ 1 130.0777 0.82
  131.0855 C10H11+ 1 131.0855 -0.58
  134.0964 C9H12N+ 1 134.0964 0.16
  141.0697 C11H9+ 1 141.0699 -1.51
  142.0777 C11H10+ 1 142.0777 -0.32
  143.0853 C11H11+ 1 143.0855 -1.6
  145.1013 C11H13+ 1 145.1012 0.63
  148.0757 C9H10NO+ 1 148.0757 0.09
  153.07 C12H9+ 1 153.0699 0.64
  154.0776 C12H10+ 1 154.0777 -0.83
  155.0853 C12H11+ 1 155.0855 -1.21
  156.0932 C12H12+ 1 156.0934 -0.89
  157.1016 C12H13+ 1 157.1012 2.63
  165.0701 C13H9+ 1 165.0699 1.24
  166.0783 C13H10+ 1 166.0777 3.37
  167.0849 C13H11+ 1 167.0855 -3.74
  169.1014 C13H13+ 1 169.1012 1.49
  179.0853 C14H11+ 1 179.0855 -1.28
  181.1012 C14H13+ 1 181.1012 -0.13
  184.1127 C13H14N+ 1 184.1121 3.25
  194.1097 C15H14+ 1 194.109 3.37
  200.1075 C13H14NO+ 1 200.107 2.44
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0386 2438854.5 110
  55.0543 700412.8 31
  56.0495 931185.5 42
  65.0387 824603.2 37
  67.0542 7447890.5 336
  77.0385 3962355.5 179
  79.0543 9618589 434
  80.0494 546447.9 24
  81.0699 14289595 645
  82.0654 479746 21
  91.0542 21945252 991
  93.0698 3360904 151
  95.0491 1018970.8 46
  96.0806 620321.8 28
  98.0964 885302.2 39
  103.0542 2756874 124
  105.0698 6891424 311
  107.0856 3232941.8 146
  108.0806 636749.9 28
  115.0543 2556269.2 115
  116.0621 4045328 182
  117.0698 4381114.5 197
  118.0777 692655.7 31
  119.0855 22111280 999
  120.0808 1066562.5 48
  128.062 2697074.2 121
  129.0698 3974973.8 179
  130.0778 2593132.2 117
  131.0855 8003852.5 361
  134.0964 1757941.6 79
  141.0697 1646278 74
  142.0777 5560583 251
  143.0853 3304597.5 149
  145.1013 4095100.2 185
  148.0757 574945.7 25
  153.07 1051290.5 47
  154.0776 1672129.4 75
  155.0853 3861464 174
  156.0932 839586.1 37
  157.1016 2142345.5 96
  165.0701 1389100.4 62
  166.0783 1192173.6 53
  167.0849 2443844.8 110
  169.1014 4827749 218
  179.0853 3464665.5 156
  181.1012 3037099.2 137
  184.1127 554810.1 25
  194.1097 1199889 54
  200.1075 859038.1 38
//