ACCESSION: MSBNK-RIKEN-PR303497
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$SPLASH: splash10-08i0-1900000000-779abbafd93d8b3cbc85
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  67.05598 73.0 73
  69.07128 47.0 47
  77.04254 49.0 49
  78.26286 37.0 37
  79.05578 340.0 340
  81.07117 103.0 103
  91.04782 67.0 67
  91.05472 159.0 159
  91.05965 119.0 119
  92.05714 39.0 39
  93.07069 198.0 198
  93.07689 34.0 34
  94.0668 35.0 35
  95.08364 239.0 239
  103.0558 52.0 52
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  104.05547 37.0 37
  105.06739 550.0 549
  105.07502 144.0 144
  107.05 362.0 362
  107.08607 216.0 216
  108.08344 47.0 47
  108.089 35.0 35
  115.05238 84.0 84
  115.05798 30.0 30
  116.06176 50.0 50
  117.07066 289.0 289
  118.08147 84.0 84
  118.83781 43.0 43
  119.07491 32.0 32
  119.08597 194.0 194
  119.98974 37.0 37
  120.08973 37.0 37
  121.06303 235.0 235
  121.09087 37.0 37
  123.05083 32.0 32
  123.07813 63.0 63
  128.06233 151.0 151
  129.07123 360.0 360
  131.07829 62.0 62
  131.08376 82.0 82
  132.08516 45.0 45
  133.06407 104.0 104
  133.10416 75.0 75
  135.04649 289.0 289
  135.07796 134.0 134
  136.08344 39.0 39
  137.05864 34.0 34
  138.70811 34.0 34
  141.06586 144.0 144
  142.07265 104.0 104
  142.08211 82.0 82
  143.0885 34.0 34
  143.09518 50.0 50
  144.09047 101.0 101
  144.09462 39.0 39
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  145.09477 69.0 69
  145.1033 37.0 37
  146.07147 37.0 37
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  147.11021 101.0 101
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  152.08345 69.0 69
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  158.0696 34.0 34
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  158.11171 35.0 35
  158.11938 37.0 37
  159.07224 97.0 97
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  159.10378 32.0 32
  159.11339 65.0 65
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  161.14084 34.0 34
  162.06721 99.0 99
  162.09447 34.0 34
  163.07501 1000.0 999
  164.07892 34.0 34
  165.0694 134.0 134
  170.09891 39.0 39
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  173.0994 142.0 142
  175.07829 183.0 183
  177.09085 41.0 41
  179.07826 62.0 62
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  184.08594 47.0 47
  185.12822 32.0 32
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  188.11888 76.0 76
  189.0932 183.0 183
  189.1259 82.0 82
  190.13741 37.0 37
  203.14099 47.0 47
  213.13141 90.0 90
  231.1418 34.0 34
//