ACCESSION: MSBNK-RIKEN-PR311103
RECORD_TITLE: Deoxypumiloside; 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: Annotation level-3

CH$NAME: Deoxypumiloside
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₂₆H₂₈N₂O₈
CH$EXACT_MASS: 496.516
CH$SMILES: O=C4C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC5C3=NC=6C=CC=CC=6(C=C3CN45)
CH$IUPAC: InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2
CH$LINK: INCHIKEY BNDDTTIRGZIQSE-UHFFFAOYSA-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 5.27
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 497.1961

PK$SPLASH: splash10-00kb-0162900000-527a6c050dd1afa1d74a
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  71.05133 17.0 1
  97.02865 40.0 3
  107.0504 16.0 1
  113.23889 16.0 1
  120.05176 17.0 1
  121.06857 29.0 2
  122.05525 24.0 2
  142.05482 34.0 3
  142.06476 289.0 25
  142.07613 29.0 2
  143.06839 63.0 5
  143.07854 21.0 2
  145.05708 26.0 2
  149.0643 21.0 2
  149.07008 16.0 1
  149.49538 28.0 2
  150.06496 51.0 4
  158.05809 32.0 3
  163.87059 16.0 1
  169.05302 17.0 1
  169.07741 1340.0 115
  170.03879 21.0 2
  170.08113 201.0 17
  170.94701 19.0 2
  171.08362 34.0 3
  171.09418 16.0 1
  178.14059 24.0 2
  181.07477 17.0 1
  182.08453 43.0 4
  183.09048 16.0 1
  194.09641 19.0 2
  195.10403 16.0 1
  205.07191 16.0 1
  206.08112 16.0 1
  211.08817 27.0 2
  217.23407 21.0 2
  219.08754 16.0 1
  219.10092 41.0 4
  221.10341 16.0 1
  222.6319 20.0 2
  227.07135 20.0 2
  235.09247 36.0 3
  236.09084 17.0 1
  237.10437 20.0 2
  244.1062 17.0 1
  247.05927 20.0 2
  247.08839 602.0 51
  248.07672 17.0 1
  248.08504 60.0 5
  250.71355 16.0 1
  259.16147 23.0 2
  261.10263 16.0 1
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  263.06738 17.0 1
  263.07724 16.0 1
  264.08569 48.0 4
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  265.02914 17.0 1
  265.09885 5463.0 467
  265.2189 16.0 1
  265.60208 30.0 3
  266.10306 908.0 78
  267.09927 92.0 8
  267.11569 60.0 5
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  274.11652 16.0 1
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  279.82422 16.0 1
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  314.7663 29.0 2
  317.12912 574.0 49
  317.1593 16.0 1
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  318.1221 19.0 2
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  335.13928 1312.0 112
  336.11676 18.0 2
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  366.91306 16.0 1
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  491.23215 24.0 2
  496.3017 17.0 1
  496.68954 16.0 1
  496.73932 17.0 1
  497.13779 49.0 4
  497.19052 11687.0 999
//