ACCESSION: MSBNK-RIKEN-PR303504
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$SPLASH: splash10-056u-4900000000-8bb70a1511d0ea877dca
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  65.03453 174.0 174
  65.04194 126.0 126
  77.03917 500.0 500
  78.05179 78.0 78
  79.05383 478.0 478
  91.0535 817.0 816
  93.07172 335.0 335
  94.0715 87.0 87
  96.05476 104.0 104
  103.04636 117.0 117
  103.05264 157.0 157
  105.06922 1000.0 999
  105.07826 152.0 152
  105.11075 74.0 74
  106.07387 104.0 104
  107.08794 104.0 104
  109.06218 87.0 87
  115.05721 91.0 91
  115.06287 104.0 104
  116.06342 257.0 257
  119.08206 74.0 74
  121.06378 196.0 196
  128.05527 261.0 261
  128.06824 287.0 287
  129.07341 78.0 78
  134.07304 87.0 87
  135.04352 130.0 130
  135.076 148.0 148
  141.06232 139.0 139
  141.06848 109.0 109
  141.07489 96.0 96
  142.07887 243.0 243
  145.09944 78.0 78
  145.11113 117.0 117
  146.07213 104.0 104
  147.04263 100.0 100
  153.07584 209.0 209
  155.07997 91.0 91
  155.08748 187.0 187
  156.0963 78.0 78
  168.06268 87.0 87
  169.09247 165.0 165
  170.11014 87.0 87
//