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MassBank Record: PR305896

Pelargonidin-3,5-di-beta-D-glucoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR305896
RECORD_TITLE: Pelargonidin-3,5-di-beta-D-glucoside; 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$NAME: Pelargonidin-3,5-di-beta-D-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-5-O-glycosides
CH$FORMULA: C27H31O15+
CH$EXACT_MASS: 595.53
CH$SMILES: OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1
CH$LINK: INCHIKEY SLCKJKWFULXZBD-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 2.720083
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 593.15064521576

PK$SPLASH: splash10-0159-0090700000-cc5f715a4dd218d84930
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  267.02823 109.0 109
  267.04007 78.0 78
  268.02756 40.0 40
  269.043 1000.0 999
  270.04758 161.0 161
  271.0697 38.0 38
  293.05365 36.0 36
  332.05826 42.0 42
  430.07205 40.0 40
  430.09186 40.0 40
  430.11206 50.0 50
  431.09781 664.0 663
  431.12009 60.0 60
  432.0994 314.0 314
  433.12326 54.0 54
  593.12823 54.0 54
  593.15387 74.0 74
//

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