ACCESSION: MSBNK-Eawag-EQ00380702
RECORD_TITLE: Acetylcedrene; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0002-0590000000-cbbdac50d8e55456e986
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 1.04
  71.0492 C4H7O+ 1 71.0491 0.22
  81.0699 C6H9+ 1 81.0699 0.35
  95.0855 C7H11+ 1 95.0855 -0.32
  107.0858 C8H11+ 1 107.0855 2.58
  109.1013 C8H13+ 1 109.1012 0.69
  119.0855 C9H11+ 1 119.0855 -0.01
  121.1013 C9H13+ 1 121.1012 1.04
  123.0805 C8H11O+ 1 123.0804 0.57
  123.1169 C9H15+ 1 123.1168 0.5
  133.1014 C10H13+ 1 133.1012 1.31
  135.0804 C9H11O+ 1 135.0804 -0.61
  135.1163 C10H15+ 1 135.1168 -3.83
  147.1167 C11H15+ 1 147.1168 -0.82
  149.1324 C11H17+ 1 149.1325 -0.73
  151.1115 C10H15O+ 1 151.1117 -1.6
  159.1168 C12H15+ 1 159.1168 -0.47
  163.1118 C11H15O+ 1 163.1117 0.47
  173.1325 C13H17+ 1 173.1325 0.12
  175.1479 C13H19+ 1 175.1481 -1.57
  177.1274 C12H17O+ 1 177.1274 0.1
  177.1634 C13H21+ 1 177.1638 -2.1
  187.148 C14H19+ 1 187.1481 -0.55
  189.1635 C14H21+ 1 189.1638 -1.2
  191.1429 C13H19O+ 1 191.143 -0.76
  203.1798 C15H23+ 1 203.1794 1.89
  229.1951 C17H25+ 1 229.1951 0.02
  247.2056 C17H27O+ 1 247.2056 0.01
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  69.0699 971286.7 15
  71.0492 752318.2 11
  81.0699 768137 11
  95.0855 1318126.4 20
  107.0858 1053707.5 16
  109.1013 1634537.8 25
  119.0855 1173445.9 18
  121.1013 1940980.8 29
  123.0805 4593046 70
  123.1169 1510199.5 23
  133.1014 1858347.2 28
  135.0804 2651773.8 40
  135.1163 1136967 17
  147.1167 2161306.8 33
  149.1324 2438157.5 37
  151.1115 897703.7 13
  159.1168 2622651 40
  163.1118 4650369.5 71
  173.1325 3619300.5 55
  175.1479 2120133 32
  177.1274 2807082 43
  177.1634 2909772.5 44
  187.148 1642644.5 25
  189.1635 4000282.2 61
  191.1429 2832870.5 43
  203.1798 1656937.2 25
  229.1951 17491700 270
  247.2056 64649916 999
//
