ACCESSION: MSBNK-EPA-ENTACT_AGILENT000055
RECORD_TITLE: (3aR)-(+)-Sclareolide; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: (3aR)-(+)-Sclareolide
CH$NAME: DTXSID8047686
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₆O₂
CH$EXACT_MASS: 250.193280074
CH$SMILES: CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12
CH$IUPAC: InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3
CH$LINK: CAS 564-20-5
CH$LINK: INCHIKEY IMKJGXCIJJXALX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:929262

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 251.2005565257
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0f6x-0950000000-35fad2d1cbda1f4a8344
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.069877 1.43811 14
  81.069877 3.018801 30
  83.085527 3.041808 30
  85.101177 1.281536 12
  95.085527 4.923743 49
  105.069877 1.438679 14
  109.101177 9.095815 90
  121.101177 2.994803 29
  123.116827 3.85677 38
  127.075356 1.716435 17
  135.116827 2.389187 23
  137.096091 2.359215 23
  137.132477 6.236909 62
  141.091006 1.347691 13
  149.132477 1.156335 11
  151.148127 1.205449 12
  153.091006 1.67722 16
  155.106656 2.28622 22
  159.116827 1.114126 11
  169.122306 2.715238 27
  173.132477 1.387187 13
  175.148127 1.705948 17
  181.122306 2.319371 23
  189.163777 6.348201 63
  191.179427 99.999996 999
  195.137956 3.488543 34
  215.179427 7.534873 75
  233.189992 32.202641 321
  251.200557 56.367114 563
//