ACCESSION: MSBNK-LCSB-LU067905
RECORD_TITLE: 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin; LC-ESI-QFT; MS2; CE: 75; 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 10768
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10767
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 6427855.390625
MS$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$SPLASH: splash10-0ar1-3900000000-ebf3f86424896dac7a7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.09
55.0542 C4H7+ 1 55.0542 0.31
57.0699 C4H9+ 1 57.0699 0.47
69.0699 C5H9+ 1 69.0699 0.56
83.0855 C6H11+ 1 83.0855 -0.25
91.0543 C7H7+ 1 91.0542 0.85
93.0699 C7H9+ 1 93.0699 0.47
105.07 C8H9+ 1 105.0699 0.86
117.0699 C9H9+ 1 117.0699 0.45
119.0856 C9H11+ 1 119.0855 0.57
128.0622 C10H8+ 1 128.0621 0.9
129.0699 C10H9+ 1 129.0699 0.21
133.1013 C10H13+ 1 133.1012 0.74
142.0779 C11H10+ 1 142.0777 1.39
143.0857 C11H11+ 1 143.0855 1.3
147.0805 C10H11O+ 1 147.0804 0.67
157.1001 C12H13+ 1 157.1012 -6.82
159.0808 C11H11O+ 1 159.0804 2.09
161.0962 C11H13O+ 1 161.0961 0.97
175.1118 C12H15O+ 1 175.1117 0.5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0022 8338 102
55.0542 15380.6 189
57.0699 68950.5 847
69.0699 10523.3 129
83.0855 4841.6 59
91.0543 8401.5 103
93.0699 3219.9 39
105.07 31765 390
117.0699 5111.9 62
119.0856 78373.2 963
128.0622 4313.6 53
129.0699 22682.1 278
133.1013 36251.3 445
142.0779 2315.8 28
143.0857 3252.8 40
147.0805 81229.6 999
157.1001 2453.8 30
159.0808 3707.9 45
161.0962 12189 149
175.1118 61354.7 754
//
