ACCESSION: MSBNK-UFZ-WANA019225AF82PH
RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-016s-0900000000-2aaad14c5b769e1ee742
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.58
  57.0698 C4H9+ 1 57.0699 -1.53
  69.0697 C5H9+ 1 69.0699 -2.07
  83.0857 C6H11+ 1 83.0855 2.29
  91.0543 C7H7+ 1 91.0542 1.02
  93.0699 C7H9+ 1 93.0699 0.41
  105.0699 C8H9+ 1 105.0699 0.65
  117.0701 C9H9+ 1 117.0699 1.76
  119.0857 C9H11+ 1 119.0855 1.27
  129.0699 C10H9+ 1 129.0699 0.51
  131.086 C10H11+ 1 131.0855 3.41
  133.1014 C10H13+ 1 133.1012 1.54
  143.0858 C11H11+ 1 143.0855 1.7
  146.0723 C10H10O+ 1 146.0726 -2.25
  147.0806 C10H11O+ 1 147.0804 1.19
  161.0961 C11H13O+ 1 161.0961 0.24
  175.1119 C12H15O+ 1 175.1117 0.96
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0541 1788.8 39
  57.0698 1870.4 41
  69.0697 2502.1 55
  83.0857 1661.3 37
  91.0543 3498.4 77
  93.0699 1485.6 33
  105.0699 13437.9 299
  117.0701 2688.6 59
  119.0857 44828.9 999
  129.0699 9074.4 202
  131.086 2765.2 61
  133.1014 14034.7 312
  143.0858 1241 27
  146.0723 1513.9 33
  147.0806 29157.8 649
  161.0961 4153.7 92
  175.1119 20617.1 459
//