ACCESSION: MSBNK-UFZ-WANA0192213166PH
RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 14.247 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 4200188.5
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$SPLASH: splash10-004i-0900000000-295ad6325ff589f3f295
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.86
  69.0699 C5H9+ 1 69.0699 -0.3
  83.0857 C6H11+ 1 83.0855 2.01
  93.0697 C7H9+ 1 93.0699 -1.47
  105.07 C8H9+ 1 105.0699 1.15
  119.0857 C9H11+ 1 119.0855 1.14
  129.07 C10H9+ 1 129.0699 0.86
  131.0856 C10H11+ 1 131.0855 0.39
  133.1014 C10H13+ 1 133.1012 1.31
  143.0859 C11H11+ 1 143.0855 2.77
  147.0806 C10H11O+ 1 147.0804 1.08
  157.1014 C12H13+ 1 157.1012 1.27
  159.1175 C12H15+ 1 159.1168 4.5
  161.0963 C11H13O+ 1 161.0961 1.38
  173.133 C13H17+ 1 173.1325 2.95
  175.1119 C12H15O+ 1 175.1117 1.05
  189.1277 C13H17O+ 1 189.1274 1.82
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0698 4170.6 15
  69.0699 4496 16
  83.0857 3486 12
  93.0697 1617 5
  105.07 9907.6 36
  119.0857 43347.3 159
  129.07 3856.1 14
  131.0856 2507 9
  133.1014 39325.9 144
  143.0859 1714.2 6
  147.0806 88021.1 324
  157.1014 1913.6 7
  159.1175 1393 5
  161.0963 53430.6 196
  173.133 2855.2 10
  175.1119 271092.1 999
  189.1277 2878.9 10
//