ACCESSION: MSBNK-LCSB-LU067906
RECORD_TITLE: 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin; LC-ESI-QFT; MS2; CE: 90; 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 10718
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10713
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 6566755.40625
MS$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$SPLASH: splash10-0aor-4900000000-5f139b467f735d5652f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.45
55.0542 C4H7+ 1 55.0542 -0.11
57.0699 C4H9+ 1 57.0699 0.34
69.0699 C5H9+ 1 69.0699 0.12
83.0855 C6H11+ 1 83.0855 -0.35
91.0543 C7H7+ 1 91.0542 0.44
93.0699 C7H9+ 1 93.0699 -0.19
105.0699 C8H9+ 1 105.0699 0.28
117.0699 C9H9+ 1 117.0699 0.45
119.0856 C9H11+ 1 119.0855 0.38
128.062 C10H8+ 1 128.0621 -0.05
129.0699 C10H9+ 1 129.0699 0.33
133.1012 C10H13+ 1 133.1012 -0.17
142.0779 C11H10+ 1 142.0777 1.61
146.0724 C10H10O+ 1 146.0726 -1.33
147.0805 C10H11O+ 1 147.0804 0.15
159.0809 C11H11O+ 1 159.0804 2.86
161.0964 C11H13O+ 1 161.0961 1.91
175.1116 C12H15O+ 1 175.1117 -0.8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0022 11074.7 103
55.0542 23524.1 220
57.0699 72532.6 680
69.0699 7638.3 71
83.0855 5359.4 50
91.0543 39118.8 366
93.0699 5703.8 53
105.0699 57380.4 538
117.0699 20360.8 190
119.0856 106544.8 999
128.062 21347.6 200
129.0699 34490.2 323
133.1012 19076.1 178
142.0779 5415 50
146.0724 3452.6 32
147.0805 46203.6 433
159.0809 2390.6 22
161.0964 3195.4 29
175.1116 11413.1 107
//
