ACCESSION: MSBNK-UFZ-WANA0192237762PH
RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00os-0900000000-59c1320b7b41b3d27fca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -3.2
  57.0698 C4H9+ 1 57.0699 -1.53
  69.0698 C5H9+ 1 69.0699 -0.63
  83.0857 C6H11+ 1 83.0855 2.19
  91.0544 C7H7+ 1 91.0542 1.78
  93.0701 C7H9+ 1 93.0699 2.87
  105.07 C8H9+ 1 105.0699 1.52
  117.0704 C9H9+ 1 117.0699 4.82
  119.0858 C9H11+ 1 119.0855 1.98
  129.07 C10H9+ 1 129.0699 1.22
  131.086 C10H11+ 1 131.0855 3.53
  133.1014 C10H13+ 1 133.1012 1.99
  146.0732 C10H10O+ 1 146.0726 4.22
  147.0807 C10H11O+ 1 147.0804 1.91
  157.1011 C12H13+ 1 157.1012 -0.67
  161.0964 C11H13O+ 1 161.0961 1.85
  173.1325 C13H17+ 1 173.1325 0.3
  175.1121 C12H15O+ 1 175.1117 1.83
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0541 1220.9 14
  57.0698 2630.2 31
  69.0698 2761.4 33
  83.0857 3313.6 39
  91.0544 1476.7 17
  93.0701 1603 19
  105.07 13953.9 168
  117.0704 1349.2 16
  119.0858 50093.7 604
  129.07 6755.3 81
  131.086 2577.5 31
  133.1014 23498.7 283
  146.0732 1654.6 19
  147.0807 58654.5 707
  157.1011 1820.9 21
  161.0964 18445.3 222
  173.1325 2295.1 27
  175.1121 82810 999
//