ACCESSION: MSBNK-LCSB-LU067904
RECORD_TITLE: 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin; LC-ESI-QFT; MS2; CE: 60; 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 10782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10781
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 15990051.39844
MS$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$SPLASH: splash10-004i-0900000000-5891003bf34a1e86d2d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.83
57.0699 C4H9+ 1 57.0699 -0.19
69.0699 C5H9+ 1 69.0699 -0.22
71.0854 C5H11+ 1 71.0855 -2.08
83.0855 C6H11+ 1 83.0855 -0.62
105.0699 C8H9+ 1 105.0699 0.14
119.0855 C9H11+ 1 119.0855 0.19
129.0697 C10H9+ 1 129.0699 -1.45
133.1012 C10H13+ 1 133.1012 -0.06
142.0781 C11H10+ 1 142.0777 3
143.0858 C11H11+ 1 143.0855 1.93
145.1007 C11H13+ 1 145.1012 -3
146.0725 C10H10O+ 1 146.0726 -0.71
147.0804 C10H11O+ 1 147.0804 -0.06
157.1013 C12H13+ 1 157.1012 0.85
159.0806 C11H11O+ 1 159.0804 1.13
161.0962 C11H13O+ 1 161.0961 0.97
175.1118 C12H15O+ 1 175.1117 0.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0543 6135.7 17
57.0699 25252 71
69.0699 8574.7 24
71.0854 2472.5 7
83.0855 6203.2 17
105.0699 16426.7 46
119.0855 45520.3 129
129.0697 10329.3 29
133.1012 55535.1 158
142.0781 2825.2 8
143.0858 2972.9 8
145.1007 2802.9 7
146.0725 2513.7 7
147.0804 128153.7 364
157.1013 7191.2 20
159.0806 2180.9 6
161.0962 56934.6 162
175.1118 350979.8 999
//
