ACCESSION: MSBNK-EPA-ENTACT_AGILENT000056
RECORD_TITLE: (3aR)-(+)-Sclareolide; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0006-3900000000-b0caecf1af681d8cc023
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  43.054227 1.4441 14
  55.054227 2.613762 26
  57.069877 8.700866 86
  59.049141 1.408416 14
  67.054227 9.508974 94
  69.069877 22.220341 221
  79.054227 4.40304 43
  81.069877 12.541412 125
  83.085527 5.228397 52
  85.064791 1.167379 11
  87.080441 1.475777 14
  91.054227 2.382868 23
  93.069877 8.388847 83
  95.085527 34.652938 346
  97.064791 2.763363 27
  97.101177 5.528401 55
  99.044056 1.243609 12
  107.085527 9.772488 97
  109.101177 39.544322 395
  111.080441 1.059684 10
  111.116827 2.690413 26
  119.085527 3.98382 39
  121.064791 1.640018 16
  121.101177 19.803513 197
  123.080441 3.137798 31
  123.116827 13.169764 131
  127.075356 6.364125 63
  131.085527 1.217494 12
  132.093352 1.121632 11
  133.101177 4.254396 42
  135.116827 22.821653 227
  137.132477 13.721489 137
  139.075356 3.018241 30
  145.101177 1.289857 12
  147.116827 2.019273 20
  149.096091 4.866675 48
  149.132477 10.553916 105
  151.111742 2.152719 21
  153.091006 3.875763 38
  155.106656 1.827405 18
  159.116827 4.616675 46
  161.132477 3.267671 32
  163.111742 1.732408 17
  163.148127 1.380093 13
  173.132477 3.426861 34
  175.148127 1.367976 13
  176.119567 1.051892 10
  177.127392 4.35663 43
  181.122306 5.616211 56
  189.163777 1.890298 18
  191.179427 100.000001 999
  215.179427 6.935961 69
  233.189992 6.54755 65
  251.200557 5.557596 55
//