ACCESSION: MSBNK-RIKEN-PR305560
RECORD_TITLE: Malvidin-3-O-glucoside; 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$NAME: Malvidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₃H₂₅O₁₂⁺
CH$EXACT_MASS: 493.441
CH$SMILES: COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1
CH$LINK: INCHIKEY PXUQTDZNOHRWLI-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 3.213417
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 491.11895121576

PK$SPLASH: splash10-004i-0029100000-9a5b335b42ff64fc5247
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  71.01448 22.0 22
  144.79242 36.0 36
  192.0273 28.0 28
  227.04372 22.0 22
  242.02425 31.0 31
  243.02693 18.0 18
  254.01256 20.0 20
  256.99698 44.0 44
  257.03448 21.0 21
  270.01395 99.0 99
  271.01025 24.0 24
  271.02771 47.0 47
  286.04507 33.0 33
  287.05072 28.0 28
  299.0199 102.0 102
  299.0434 24.0 24
  300.01324 35.0 35
  311.04346 19.0 19
  312.0177 20.0 20
  313.01917 37.0 37
  313.03497 187.0 187
  313.04605 77.0 77
  314.03513 154.0 154
  314.05084 51.0 51
  317.07172 44.0 44
  328.05356 238.0 238
  329.06354 1000.0 999
  330.0694 88.0 88
  330.08444 24.0 24
  332.07654 38.0 38
  333.0705 21.0 21
  343.09525 19.0 19
  375.47855 24.0 24
  383.06815 36.0 36
  401.07593 31.0 31
  444.69543 48.0 48
  491.11804 373.0 373
//