ACCESSION: MSBNK-UFZ-WANA019205070APH
RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Tonalide
CH$NAME: Tonalid
CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₆O
CH$EXACT_MASS: 258.198365452
CH$SMILES: CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C
CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
CH$LINK: CAS 1506-02-1
CH$LINK: CHEBI 88666
CH$LINK: PUBCHEM CID:89440
CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 80719
CH$LINK: COMPTOX DTXSID7041544

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.212 min

MS$FOCUSED_ION: BASE_PEAK 259.2057
MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6134774
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 3.11.2

PK$SPLASH: splash10-0a6r-0690000000-29640a032e17d1d66595
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.1013 C10H13+ 1 133.1012 1.05
  147.0807 C10H11O+ 1 147.0804 1.47
  161.0964 C11H13O+ 1 161.0961 1.83
  175.1119 C12H15O+ 1 175.1117 1.17
  189.128 C13H17O+ 1 189.1274 3.04
  203.1432 C14H19O+ 1 203.143 0.83
  215.1787 C16H23+ 1 215.1794 -3.45
  259.2058 C18H27O+ 1 259.2056 0.66
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  133.1013 7655.2 32
  147.0807 1298.2 5
  161.0964 5812 24
  175.1119 157457.1 667
  189.128 5258.2 22
  203.1432 2606.7 11
  215.1787 1494.9 6
  259.2058 235630.7 999
//