MassBank Record: MSBNK-RIKEN-PR311104
ACCESSION: MSBNK-RIKEN-PR311104
RECORD_TITLE: Pumiloside; 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$NAME: Pumiloside
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C26H28N2O9
CH$EXACT_MASS: 512.515
CH$SMILES: O=C1C=6C=CC=CC=6(NC4=C1CN5C(=O)C3=COC(OC2OC(CO)C(O)C(O)C2(O))C(C=C)C3CC45)
CH$IUPAC: InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)
CH$LINK: INCHIKEY
ODQBQUXGRYBRTP-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.07
AC$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$FOCUSED_ION: PRECURSOR_M/Z 513.1911
PK$SPLASH: splash10-0il0-0259060000-091b7213f127142302ce
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
91.05442 17.0 2
108.12224 20.0 2
120.04905 52.0 5
121.04942 27.0 2
122.07607 34.0 3
124.03106 37.0 3
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131.08638 25.0 2
138.41479 16.0 1
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148.07762 16.0 1
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149.06416 24.0 2
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158.02539 22.0 2
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159.0609 19.0 2
160.07404 16.0 1
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175.05714 17.0 2
176.06085 62.0 6
176.07047 65.0 6
176.07791 34.0 3
182.06067 34.0 3
183.07413 16.0 1
184.0612 32.0 3
184.07495 39.0 3
184.08322 32.0 3
185.04726 18.0 2
185.07294 1445.0 129
185.80875 16.0 1
186.06255 138.0 12
186.07506 445.0 40
186.08466 406.0 36
187.07979 119.0 11
187.08766 78.0 7
187.09679 17.0 2
188.09453 17.0 2
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196.06583 58.0 5
196.07211 35.0 3
196.0869 18.0 2
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201.47874 21.0 2
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//