ACCESSION: MSBNK-RIKEN-PR303499
RECORD_TITLE: Atractylenolide III; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Atractylenolide III
CH$COMPOUND_CLASS: Eudesmanolides, secoeudesmanolides, and derivatives
CH$FORMULA: C₁₅H₂₀O₃
CH$EXACT_MASS: 248.322
CH$SMILES: CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O
CH$IUPAC: InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
CH$LINK: INCHIKEY FBMORZZOJSDNRQ-GLQYFDAESA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.912717
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 249.148521

PK$SPLASH: splash10-001i-0690000000-7b81cd642bca09b88996
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  67.68134 7.0 7
  69.07381 9.0 9
  77.03775 9.0 9
  79.0514 8.0 8
  81.07258 7.0 7
  91.05349 26.0 26
  95.08194 10.0 10
  105.07098 34.0 34
  106.07185 9.0 9
  107.04542 7.0 7
  107.05006 13.0 13
  107.08838 21.0 21
  115.0631 6.0 6
  117.07096 12.0 12
  119.09037 10.0 10
  123.04708 9.0 9
  130.07222 13.0 13
  131.07605 7.0 7
  131.08446 14.0 14
  131.09239 6.0 6
  133.07132 15.0 15
  133.10126 11.0 11
  134.11195 6.0 6
  135.04424 62.0 62
  142.07658 17.0 17
  143.08487 8.0 8
  145.09921 17.0 17
  147.04512 13.0 13
  147.08549 9.0 9
  148.08148 8.0 8
  149.05991 39.0 39
  156.09764 16.0 16
  157.10023 24.0 24
  158.10928 5.0 5
  159.1142 45.0 45
  161.05894 51.0 51
  161.09555 11.0 11
  161.1342 31.0 31
  162.05824 10.0 10
  162.13422 6.0 6
  163.06334 20.0 20
  163.07631 124.0 124
  164.07674 9.0 9
  165.09801 6.0 6
  170.10863 8.0 8
  171.08386 13.0 13
  171.1115 10.0 10
  175.07666 76.0 76
  175.14896 7.0 7
  176.07607 15.0 15
  185.12241 16.0 16
  185.13229 68.0 68
  189.09065 32.0 32
  189.1021 9.0 9
  189.12251 8.0 8
  190.08983 13.0 13
  195.12038 10.0 10
  203.09648 7.0 7
  203.14313 38.0 38
  204.14851 11.0 11
  205.15753 5.0 5
  213.12917 69.0 69
  231.13889 1000.0 999
  232.14087 146.0 146
  233.14914 14.0 14
  249.14709 180.0 180
//