ACCESSION: MSBNK-RIKEN-PR309370
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 NEGATIVE
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 4.08
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 511.171

PK$SPLASH: splash10-03di-0361090000-a9dbb8783402ca4cc16e
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  71.01009 16.0 4
  89.02223 56.0 14
  101.02059 16.0 4
  119.03072 59.0 15
  133.03629 16.0 4
  134.41953 17.0 4
  149.04356 18.0 5
  158.78232 20.0 5
  159.02634 16.0 4
  160.04059 32.0 8
  183.05479 1247.0 316
  183.07034 24.0 6
  184.05652 91.0 23
  217.06764 38.0 10
  220.06023 18.0 5
  230.90097 16.0 4
  235.0873 63.0 16
  236.07774 18.0 5
  237.07378 18.0 5
  250.06439 16.0 4
  251.07845 36.0 9
  252.09312 22.0 6
  261.05984 84.0 21
  261.06656 33.0 8
  267.18512 21.0 5
  270.69763 20.0 5
  274.17621 20.0 5
  277.05472 24.0 6
  278.07355 20.0 5
  279.07526 1923.0 487
  279.11484 16.0 4
  280.07648 317.0 80
  281.0788 44.0 11
  281.08685 18.0 5
  282.56094 20.0 5
  284.85876 16.0 4
  300.04837 20.0 5
  303.10928 19.0 5
  303.13248 20.0 5
  310.44656 35.0 9
  311.33826 17.0 4
  313.07907 17.0 4
  316.98734 17.0 4
  331.10416 170.0 43
  331.12039 16.0 4
  332.10535 68.0 17
  332.12018 16.0 4
  333.11017 17.0 4
  333.19998 23.0 6
  349.12717 17.0 4
  361.21634 18.0 5
  378.11179 21.0 5
  381.59985 21.0 5
  463.20386 18.0 5
  463.21686 21.0 5
  465.21951 16.0 4
  466.22299 22.0 6
  473.96396 16.0 4
  509.21356 21.0 5
  510.83868 16.0 4
  511.06485 20.0 5
  511.16986 3946.0 999
//