ACCESSION: MSBNK-LCSB-LU067903
RECORD_TITLE: 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 679
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10822
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10818
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin
CH$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: 258.1984
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.652 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6852044.976562
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 2.99.2

PK$SPLASH: splash10-004i-0900000000-84eaded728f18afaa3c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.53
  69.0698 C5H9+ 1 69.0699 -1.1
  71.0855 C5H11+ 1 71.0855 -1.01
  83.0855 C6H11+ 1 83.0855 -0.53
  119.0857 C9H11+ 1 119.0855 1.15
  133.1011 C10H13+ 1 133.1012 -0.75
  145.1011 C11H13+ 1 145.1012 -0.26
  147.0804 C10H11O+ 1 147.0804 -0.58
  157.1011 C12H13+ 1 157.1012 -0.41
  159.1166 C12H15+ 1 159.1168 -1.7
  161.096 C11H13O+ 1 161.0961 -0.45
  175.1117 C12H15O+ 1 175.1117 -0.28
  189.1274 C13H17O+ 1 189.1274 -0.19
  203.1429 C14H19O+ 1 203.143 -0.83
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 8287 8
  69.0698 4600.8 4
  71.0855 4035.1 4
  83.0855 5131.5 5
  119.0857 11418.4 12
  133.1011 42371.4 45
  145.1011 2240.9 2
  147.0804 68138.6 73
  157.1011 3896.3 4
  159.1166 2865 3
  161.096 101029.8 108
  175.1117 928849.3 999
  189.1274 18887.2 20
  203.1429 5462.7 5
//