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MassBank Record: PR306839

Cyanidin-3-O-sophoroside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306839
RECORD_TITLE: Cyanidin-3-O-sophoroside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Cyanidin-3-O-sophoroside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C27H31O16+
CH$EXACT_MASS: 611.529
CH$SMILES: OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1
CH$LINK: INCHIKEY SXYMMDGPXYVCER-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 2.786217
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 609.14555981576

PK$SPLASH: splash10-001i-0091000000-ae6cb69c1ff4fdd5e959
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  108.02114 7.0 7
  148.01109 13.0 13
  161.02148 6.0 6
  187.03125 6.0 6
  188.04607 9.0 9
  196.12088 8.0 8
  200.05656 6.0 6
  201.0284 6.0 6
  203.03329 6.0 6
  211.04138 13.0 13
  212.03865 8.0 8
  212.05286 10.0 10
  225.05606 9.0 9
  227.04446 12.0 12
  229.01303 7.0 7
  236.87964 6.0 6
  241.04305 10.0 10
  246.0741 6.0 6
  255.02942 5.0 5
  256.04437 8.0 8
  257.04599 18.0 18
  283.0239 51.0 51
  284.03015 1000.0 999
  285.03482 143.0 143
  285.05231 19.0 19
  286.02835 20.0 20
  286.04303 39.0 39
  288.04523 5.0 5
  289.04639 6.0 6
  291.03168 5.0 5
  295.01474 8.0 8
  295.07025 7.0 7
  297.06601 6.0 6
  309.04434 20.0 20
  309.21191 5.0 5
  310.04471 22.0 22
  311.06479 6.0 6
  312.06052 11.0 11
  325.01984 8.0 8
  327.04419 9.0 9
  328.03958 5.0 5
  339.03943 15.0 15
  339.05353 33.0 33
  340.05936 12.0 12
  341.04965 6.0 6
  351.04633 25.0 25
  352.06168 6.0 6
//

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