ACCESSION: MSBNK-RIKEN-PR303495
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$SPLASH: splash10-001i-0890000000-4959649b568595c231a7
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  69.07169 9.0 9
  77.03352 8.0 8
  79.05164 11.0 11
  79.05634 5.0 5
  81.07024 10.0 10
  91.05686 24.0 24
  92.74837 5.0 5
  93.068 17.0 17
  95.0881 12.0 12
  97.06121 6.0 6
  103.05622 14.0 14
  104.05731 5.0 5
  105.06954 61.0 61
  105.08051 8.0 8
  106.06709 6.0 6
  107.04297 7.0 7
  107.048 10.0 10
  107.08643 27.0 27
  109.06603 9.0 9
  115.05251 6.0 6
  117.06562 8.0 8
  119.08501 43.0 43
  121.06206 22.0 22
  124.08166 5.0 5
  128.06638 11.0 11
  129.07147 13.0 13
  131.08 10.0 10
  133.1037 17.0 17
  135.04465 69.0 69
  137.05563 7.0 7
  142.08234 13.0 13
  143.08282 8.0 8
  143.09143 13.0 13
  146.10149 6.0 6
  147.04562 10.0 10
  147.07948 21.0 21
  147.1138 11.0 11
  149.06113 80.0 80
  151.06888 12.0 12
  151.08316 5.0 5
  155.07835 6.0 6
  156.09285 13.0 13
  157.0912 22.0 22
  157.10078 12.0 12
  158.10847 6.0 6
  159.1203 42.0 42
  160.12891 13.0 13
  161.04373 6.0 6
  161.06194 87.0 87
  161.10147 10.0 10
  161.13475 11.0 11
  162.06418 19.0 19
  163.0706 91.0 91
  163.07816 106.0 106
  164.07504 5.0 5
  164.08423 10.0 10
  165.94855 7.0 7
  171.12158 6.0 6
  173.33443 7.0 7
  174.99529 8.0 8
  175.07109 45.0 45
  175.07733 24.0 24
  175.10966 14.0 14
  175.14806 7.0 7
  176.07623 7.0 7
  176.15309 5.0 5
  177.08188 6.0 6
  180.09848 5.0 5
  185.08186 5.0 5
  185.10132 8.0 8
  185.13428 50.0 50
  186.12706 5.0 5
  186.13519 16.0 16
  188.12149 9.0 9
  189.09039 75.0 75
  189.10205 23.0 23
  189.12804 14.0 14
  190.0945 16.0 16
  195.12061 10.0 10
  203.14572 52.0 52
  203.15364 13.0 13
  213.13252 42.0 42
  214.13106 6.0 6
  231.13829 1000.0 999
  232.13828 119.0 119
  232.15309 18.0 18
  233.13469 16.0 16
  233.14709 10.0 10
  249.14838 227.0 227
//