ACCESSION: MSBNK-RIKEN-PR306912
RECORD_TITLE: Cyanidine-3-O-sambubioside; 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$NAME: Cyanidine-3-O-sambubioside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₆H₂₉O₁₅⁺
CH$EXACT_MASS: 581.503
CH$SMILES: OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1
CH$LINK: INCHIKEY ZPPQIOUITZSYAO-UHFFFAOYSA-O

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 2.87875
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 579.13499521576

PK$SPLASH: splash10-003r-0091040000-3b4ba8817cab1400067c
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  147.14471 21.0 21
  148.01819 11.0 11
  154.27892 9.0 9
  164.00529 15.0 15
  174.75615 14.0 14
  196.04375 11.0 11
  196.05045 9.0 9
  212.04477 39.0 39
  228.04263 10.0 10
  233.04303 11.0 11
  239.0246 29.0 29
  239.03543 15.0 15
  240.03462 14.0 14
  255.03061 50.0 50
  255.04007 24.0 24
  256.03406 16.0 16
  256.04382 9.0 9
  259.06418 12.0 12
  270.0361 12.0 12
  282.88004 11.0 11
  283.02313 61.0 61
  283.03387 58.0 58
  284.0321 1000.0 999
  285.02853 77.0 77
  285.04111 135.0 135
  286.02377 10.0 10
  286.04556 20.0 20
  291.03735 14.0 14
  296.27765 10.0 10
  305.75204 10.0 10
  309.03848 41.0 41
  311.06052 46.0 46
  339.01068 14.0 14
  339.02936 25.0 25
  339.052 72.0 72
  340.03384 18.0 18
  340.05249 12.0 12
  340.06613 21.0 21
  352.04816 10.0 10
  357.05945 9.0 9
  412.06946 9.0 9
  429.07605 16.0 16
  579.1366 768.0 767
//