ACCESSION: MSBNK-RIKEN-PR305872
RECORD_TITLE: Cyanidin-3-O-galactoside; 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$NAME: Cyanidin-3-O-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.388
CH$SMILES: OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1
CH$LINK: INCHIKEY RKWHWFONKJEUEF-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 2.85235
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 447.09273641576

PK$SPLASH: splash10-001i-0190100000-b314fda243becd7237e3
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  59.68923 16.0 16
  108.01625 22.0 22
  109.02497 13.0 13
  125.0208 29.0 29
  147.0025 15.0 15
  147.01176 16.0 16
  147.04651 16.0 16
  149.02072 21.0 21
  163.00742 23.0 23
  164.69478 15.0 15
  165.02177 13.0 13
  170.03093 13.0 13
  171.0453 35.0 35
  174.01843 24.0 24
  175.0006 26.0 26
  188.04515 17.0 17
  189.02411 25.0 25
  197.06607 20.0 20
  200.0462 35.0 35
  201.05336 13.0 13
  211.03749 26.0 26
  212.04988 14.0 14
  220.61217 19.0 19
  221.06007 29.0 29
  223.04585 24.0 24
  224.04842 21.0 21
  227.02747 17.0 17
  228.04202 21.0 21
  236.55911 23.0 23
  239.03133 39.0 39
  239.04137 21.0 21
  240.03647 39.0 39
  241.04585 22.0 22
  255.02397 14.0 14
  255.03236 14.0 14
  255.80081 17.0 17
  256.02097 16.0 16
  256.03229 20.0 20
  256.0419 24.0 24
  257.04251 37.0 37
  257.05914 20.0 20
  257.59814 24.0 24
  269.04492 24.0 24
  273.51968 19.0 19
  283.02438 85.0 85
  284.03131 1000.0 999
  285.03006 142.0 142
  285.03827 297.0 297
  286.03699 34.0 34
  287.03427 13.0 13
  287.05145 16.0 16
  299.05032 27.0 27
  299.06229 43.0 43
  323.07745 19.0 19
  339.05374 42.0 42
  351.05179 19.0 19
  407.10043 14.0 14
  447.0907 468.0 468
//