ACCESSION: MSBNK-RIKEN-PR303501
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$SPLASH: splash10-001i-0790000000-482a350081c23366551b
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  69.07135 26.0 26
  77.0387 11.0 11
  79.05502 25.0 25
  81.03281 5.0 5
  83.08896 6.0 6
  91.05693 25.0 25
  93.07068 22.0 22
  93.07511 7.0 7
  95.08465 11.0 11
  95.09071 10.0 10
  105.06293 16.0 16
  105.06975 22.0 22
  107.04603 15.0 15
  107.0534 13.0 13
  107.07151 5.0 5
  107.08517 13.0 13
  109.04679 6.0 6
  109.06963 14.0 14
  111.0789 6.0 6
  117.07035 40.0 40
  119.08157 20.0 20
  119.08889 8.0 8
  120.08711 10.0 10
  121.06321 23.0 23
  123.02943 7.0 7
  123.083 10.0 10
  125.06155 6.0 6
  128.06406 5.0 5
  129.07103 19.0 19
  133.07106 7.0 7
  133.10181 8.0 8
  134.07248 20.0 20
  135.03111 6.0 6
  135.04124 33.0 33
  135.04984 23.0 23
  135.08182 11.0 11
  139.07652 8.0 8
  142.08194 12.0 12
  143.08408 35.0 35
  143.09659 7.0 7
  145.09854 17.0 17
  147.08308 19.0 19
  149.05942 61.0 61
  151.07664 8.0 8
  153.07054 5.0 5
  154.07921 12.0 12
  157.09573 19.0 19
  158.10524 18.0 18
  158.11868 7.0 7
  159.11514 47.0 47
  160.1254 14.0 14
  161.05789 67.0 67
  161.08965 8.0 8
  161.13411 49.0 49
  162.05716 6.0 6
  162.06331 10.0 10
  163.07347 168.0 168
  164.07635 31.0 31
  173.10214 9.0 9
  174.0717 5.0 5
  175.07185 99.0 99
  175.11411 9.0 9
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  185.09496 8.0 8
  185.12891 41.0 41
  185.13719 27.0 27
  186.13483 9.0 9
  187.11299 8.0 8
  187.14627 9.0 9
  187.15527 7.0 7
  188.14977 7.0 7
  189.09058 86.0 86
  189.11743 9.0 9
  189.12842 9.0 9
  190.09254 11.0 11
  195.11266 10.0 10
  196.11769 6.0 6
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  204.13829 10.0 10
  213.13039 39.0 39
  214.11803 5.0 5
  228.814 6.0 6
  231.13742 1000.0 999
  232.1096 11.0 11
  232.13736 72.0 72
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  233.14828 36.0 36
  234.1391 8.0 8
  249.15163 147.0 147
//