ACCESSION: MSBNK-RIKEN-PR302247
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$SMILES: OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
CH$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/t16-,17+,18+,19-,21-/m1/s1
CH$LINK: INCHIKEY RKWHWFONKJEUEF-WVXKDWSHSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 2.852133
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 449.1072893

PK$SPLASH: splash10-000i-0590000000-9efb35a6737cce0ceecb
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  68.99445 7.0 7
  69.03227 9.0 9
  109.02869 35.0 35
  110.03945 18.0 18
  110.99881 5.0 5
  115.06034 14.0 14
  119.04299 6.0 6
  121.00391 5.0 5
  121.02709 15.0 15
  121.03748 7.0 7
  122.03539 8.0 8
  128.05981 23.0 23
  129.06023 14.0 14
  129.06656 7.0 7
  129.07413 8.0 8
  131.04678 11.0 11
  133.06529 8.0 8
  137.00551 12.0 12
  137.02428 201.0 201
  138.02386 28.0 28
  139.06012 11.0 11
  143.04776 15.0 15
  147.00821 9.0 9
  147.04587 14.0 14
  148.05229 8.0 8
  149.02269 19.0 19
  149.05736 5.0 5
  155.04953 7.0 7
  157.06432 54.0 54
  160.05635 10.0 10
  161.0587 24.0 24
  161.93478 8.0 8
  163.04219 9.0 9
  165.01569 38.0 38
  167.05414 24.0 24
  168.05586 5.0 5
  169.06821 5.0 5
  171.02415 5.0 5
  171.03738 12.0 12
  171.04564 21.0 21
  171.05354 6.0 6
  172.0464 19.0 19
  175.03664 21.0 21
  175.04797 5.0 5
  177.01041 8.0 8
  177.02724 7.0 7
  179.02443 7.0 7
  179.03642 8.0 8
  180.03671 6.0 6
  185.0432 5.0 5
  185.05914 58.0 58
  186.04788 13.0 13
  186.06766 10.0 10
  187.03517 11.0 11
  188.04868 13.0 13
  188.99548 8.0 8
  189.05066 28.0 28
  189.05891 12.0 12
  189.07114 5.0 5
  190.06134 17.0 17
  191.037 6.0 6
  195.02641 5.0 5
  196.66656 6.0 6
  197.07994 7.0 7
  200.03227 6.0 6
  203.0271 8.0 8
  203.08035 10.0 10
  212.05183 9.0 9
  213.02415 17.0 17
  213.0545 191.0 191
  214.05382 30.0 30
  214.06693 6.0 6
  215.04817 6.0 6
  216.04552 20.0 20
  217.05374 18.0 18
  223.04184 7.0 7
  229.03641 5.0 5
  230.06168 8.0 8
  231.05971 25.0 25
  231.06937 16.0 16
  232.66927 6.0 6
  241.04794 38.0 38
  241.0649 5.0 5
  242.02043 5.0 5
  242.05832 37.0 37
  242.07457 7.0 7
  269.04593 23.0 23
  286.53506 7.0 7
  287.01822 11.0 11
  287.05539 1000.0 999
  288.06024 188.0 188
  289.04913 14.0 14
  289.061 18.0 18
//