ACCESSION: MSBNK-Eawag-EQ00380701
RECORD_TITLE: Acetylcedrene; LC-ESI-QFT; MS2; CE: 15%; 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 3807
CH$NAME: Acetylcedrene
CH$NAME: Ethanone, 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)-
CH$NAME: 1-(2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl)ethanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H26O
CH$EXACT_MASS: 246.1983655
CH$SMILES: CC1CCC2C13CC(C2(C)C)C(=C(C3)C(=O)C)C
CH$IUPAC: InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3
CH$LINK: CAS 6883-66-5
CH$LINK: PUBCHEM CID:107065
CH$LINK: INCHIKEY YBUIAJZFOGJGLJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 96341
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-273
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.042 min
MS$FOCUSED_ION: BASE_PEAK 247.2055
MS$FOCUSED_ION: PRECURSOR_M/Z 247.2056
MS$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: splash10-0002-0090000000-76cf562941f7955071d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  229.1953 C17H25+ 1 229.1951 1.15
  247.2056 C17H27O+ 1 247.2056 -0.3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  229.1953 4630589 40
  247.2056 113014104 999
//
