ACCESSION: MSBNK-Eawag-EQ01131108
RECORD_TITLE: Spirotetramat BYI08330-ketohydroxy; 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 11311

CH$NAME: Spirotetramat BYI08330-ketohydroxy
CH$NAME: 3-(2,5-Dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro(4.5)decane-2,4-dione
CH$NAME: 3-(2,5-dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₃NO₄
CH$EXACT_MASS: 317.1627
CH$SMILES: CC1=CC(=C(C=C1)C)C2(C(=O)C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)
CH$LINK: PUBCHEM CID:71312325
CH$LINK: INCHIKEY XOVCVOLJZHNHLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 57546266

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346
AC$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 7.435 min

MS$FOCUSED_ION: BASE_PEAK 318.1698
MS$FOCUSED_ION: PRECURSOR_M/Z 318.17
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$SPLASH: splash10-016u-7900000000-ca88c689e4cc594fb75e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.25
  53.0385 C4H5+ 1 53.0386 -1.03
  54.0338 C3H4N+ 1 54.0338 0.11
  63.0231 C5H3+ 1 63.0229 2.64
  65.0386 C5H5+ 1 65.0386 -0.39
  67.0543 C5H7+ 1 67.0542 1.13
  75.0227 C6H3+ 1 75.0229 -2.38
  77.0385 C6H5+ 1 77.0386 -0.54
  78.0465 C6H6+ 1 78.0464 1.27
  79.0543 C6H7+ 1 79.0542 0.92
  89.0385 C7H5+ 1 89.0386 -1.38
  91.0542 C7H7+ 1 91.0542 -0.37
  95.0492 C6H7O+ 1 95.0491 0.76
  102.0464 C8H6+ 1 102.0464 -0.17
  103.0543 C8H7+ 1 103.0542 0.74
  105.0697 C8H9+ 1 105.0699 -1.31
  115.0542 C9H7+ 1 115.0542 -0.41
  116.0618 C9H8+ 1 116.0621 -2.09
  117.07 C9H9+ 1 117.0699 1.22
  126.0465 C10H6+ 1 126.0464 1.12
  127.0543 C10H7+ 1 127.0542 0.95
  128.0621 C10H8+ 1 128.0621 -0.01
  129.0702 C10H9+ 1 129.0699 2.83
  139.0543 C11H7+ 1 139.0542 0.23
  141.0701 C11H9+ 1 141.0699 1.62
  143.0731 C10H9N+ 1 143.073 1.08
  152.0624 C12H8+ 1 152.0621 2.04
  153.0702 C12H9+ 1 153.0699 2.04
  165.0696 C13H9+ 1 165.0699 -1.53
  178.0782 C14H10+ 1 178.0777 2.89
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0229 1431316.1 80
  53.0385 1552822.5 87
  54.0338 779232.3 43
  63.0231 670717.1 37
  65.0386 4652163 261
  67.0543 559625.9 31
  75.0227 590940 33
  77.0385 3800969.5 213
  78.0465 992009.9 55
  79.0543 1990647.1 111
  89.0385 1294638.4 72
  91.0542 17788488 999
  95.0492 812014.6 45
  102.0464 1879960.4 105
  103.0543 1360954.4 76
  105.0697 506951.1 28
  115.0542 15966839 896
  116.0618 2241667 125
  117.07 1292215 72
  126.0465 426171.7 23
  127.0543 1215598.5 68
  128.0621 10956864 615
  129.0702 532078 29
  139.0543 486973.2 27
  141.0701 1279352.1 71
  143.0731 663494.9 37
  152.0624 1018888.4 57
  153.0702 671280.3 37
  165.0696 2118253.8 118
  178.0782 795474 44
//