ACCESSION: MSBNK-RIKEN-PR305621
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$SPLASH: splash10-03di-0039000000-d332bca918bf9197414d
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  138.02895 25.0 25
  147.00845 78.0 78
  148.01691 22.0 22
  169.03711 24.0 24
  183.7681 26.0 26
  189.00865 24.0 24
  196.05322 20.0 20
  197.01886 27.0 27
  214.02309 33.0 33
  223.04207 29.0 29
  229.05666 20.0 20
  242.01772 26.0 26
  242.0269 21.0 21
  243.02388 27.0 27
  253.01593 27.0 27
  254.02382 36.0 36
  254.03261 24.0 24
  254.98032 25.0 25
  255.02939 80.0 80
  257.01212 22.0 22
  269.04984 43.0 43
  271.01483 31.0 31
  271.0267 25.0 25
  271.04999 21.0 21
  272.03043 33.0 33
  280.99298 40.0 40
  281.01263 20.0 20
  282.02213 44.0 44
  283.02237 49.0 49
  285.06958 40.0 40
  286.04239 21.0 21
  286.0524 38.0 38
  287.04172 24.0 24
  298.04782 21.0 21
  299.02472 31.0 31
  300.02466 22.0 22
  313.03793 1000.0 999
  314.03894 318.0 318
  315.0379 36.0 36
  315.0506 36.0 36
  316.05313 33.0 33
  327.06836 24.0 24
  328.05966 313.0 313
  329.05997 219.0 219
  329.07095 90.0 90
  330.07324 63.0 63
  331.07764 28.0 28
  343.08276 34.0 34
//