ACCESSION: MSBNK-RIKEN-PR305860
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$SPLASH: splash10-001i-0190000000-548c506563a4c36f7e50
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  83.16712 18.0 18
  109.02534 70.0 70
  135.00594 26.0 26
  147.00772 122.0 122
  148.00858 33.0 33
  148.01697 29.0 29
  162.026 31.0 31
  163.00403 23.0 23
  171.03728 22.0 22
  175.00221 29.0 29
  177.01735 21.0 21
  179.03419 21.0 21
  188.04582 24.0 24
  189.03737 22.0 22
  189.05673 32.0 32
  195.03668 18.0 18
  196.05409 24.0 24
  200.0439 19.0 19
  203.00699 19.0 19
  205.04308 23.0 23
  207.04851 20.0 20
  212.0415 21.0 21
  212.05171 48.0 48
  216.0322 18.0 18
  218.04892 19.0 19
  219.05038 27.0 27
  223.02878 21.0 21
  228.03011 26.0 26
  239.03101 87.0 87
  240.04266 232.0 232
  241.01697 32.0 32
  241.05254 20.0 20
  242.02493 41.0 41
  242.33438 20.0 20
  255.01048 28.0 28
  255.02766 62.0 62
  255.03766 121.0 121
  256.03998 81.0 81
  257.02936 20.0 20
  257.04233 45.0 45
  258.04929 18.0 18
  267.03983 36.0 36
  269.04413 24.0 24
  270.4848 24.0 24
  283.02209 70.0 70
  283.03397 25.0 25
  284.00931 22.0 22
  284.02957 1000.0 999
  285.02008 34.0 34
  285.03772 226.0 226
  286.04111 24.0 24
  287.04309 30.0 30
  340.0441 28.0 28
  447.10388 27.0 27
//