ACCESSION: MSBNK-Eawag-EQ00025103
RECORD_TITLE: Tonalide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 251
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
CH$FORMULA: C18H26O
CH$EXACT_MASS: 258.1983655
CH$SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
CH$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: Exploris 240 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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.295 min
MS$FOCUSED_ION: BASE_PEAK 259.2053
MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-004i-0910000000-d1ff5f70a49a6d9e5179
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.101 C10H13+ 1 133.1012 -1.23
  147.0802 C10H11O+ 1 147.0804 -1.86
  161.0961 C11H13O+ 1 161.0961 0.12
  175.1117 C12H15O+ 1 175.1117 0
  189.1277 C13H17O+ 1 189.1274 1.88
  202.0777 C16H10+ 1 202.0777 0.14
  203.1429 C14H19O+ 1 203.143 -0.48
  259.2054 C18H27O+ 1 259.2056 -0.94
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  133.101 1099012.4 30
  147.0802 1319847 36
  161.0961 3730869.2 103
  175.1117 36010720 999
  189.1277 1200791.8 33
  202.0777 4743000 131
  203.1429 472999.5 13
  259.2054 2237984.5 62
//
