ACCESSION: MSBNK-EPA-ENTACT_AGILENT000057
RECORD_TITLE: (3aR)-(+)-Sclareolide; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0apj-9300000000-a3edef422efed7a54d4d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  29.038577 1.302567 13
  41.038577 36.119443 360
  43.017841 7.866906 78
  43.054227 38.636519 385
  43.075356 1.295732 12
  51.022927 3.046061 30
  53.038577 1.823947 18
  55.017841 3.051823 30
  55.054227 67.178692 671
  57.069877 16.10076 160
  59.049141 9.998265 99
  65.038577 3.265507 32
  67.054227 66.558123 664
  67.075356 2.834585 28
  69.069877 48.654592 486
  70.077702 3.006476 30
  71.049141 4.573838 45
  71.085527 2.866221 28
  73.064791 2.236327 22
  77.038577 9.306148 92
  78.010016 2.561214 25
  79.054227 49.512563 494
  81.069877 100.000003 999
  83.085527 10.492481 104
  85.064791 3.67975 36
  91.054227 36.203749 361
  93.069877 71.289827 712
  94.077702 1.052352 10
  95.085527 83.701731 836
  97.064791 6.098335 60
  103.054227 3.083891 30
  104.062052 1.209152 12
  105.069877 20.439457 204
  107.085527 56.244045 561
  109.101177 43.110983 430
  111.080441 2.796954 27
  111.116827 4.281935 42
  117.069877 3.617541 36
  119.085527 6.418554 64
  121.064791 6.39597 63
  121.101177 48.729215 486
  130.077702 2.578132 25
  133.101177 10.591049 105
  135.116827 9.408939 93
  143.085527 2.919277 29
  144.093352 1.752423 17
  145.101177 6.215539 62
  148.124652 1.045271 10
  149.132477 7.981469 79
  159.116827 5.365893 53
  174.140302 4.620281 46
  191.179427 6.036407 60
//