ACCESSION: MSBNK-RIKEN-PR302267
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$SPLASH: splash10-000i-0590000000-912f2fde45810671b7af
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  81.0319 15.0 15
  81.05381 7.0 7
  91.05344 10.0 10
  93.03255 19.0 19
  95.01142 8.0 8
  105.07054 7.0 7
  109.02805 50.0 50
  114.65128 8.0 8
  115.05317 20.0 20
  115.06416 7.0 7
  121.02567 7.0 7
  121.03394 17.0 17
  121.04191 10.0 10
  123.04379 8.0 8
  124.03979 8.0 8
  127.05842 9.0 9
  128.05965 9.0 9
  129.03423 6.0 6
  129.06392 16.0 16
  129.07344 12.0 12
  131.05023 12.0 12
  132.05 7.0 7
  132.0576 12.0 12
  136.99579 6.0 6
  137.00725 13.0 13
  137.02046 123.0 123
  137.03104 36.0 36
  138.02843 8.0 8
  138.89702 11.0 11
  139.05644 12.0 12
  140.05309 9.0 9
  140.0601 14.0 14
  143.05536 9.0 9
  144.06314 12.0 12
  145.06256 7.0 7
  145.06879 27.0 27
  147.07588 11.0 11
  149.02074 69.0 69
  149.95717 9.0 9
  151.74515 6.0 6
  152.06277 12.0 12
  153.01881 7.0 7
  154.0023 7.0 7
  156.79565 6.0 6
  157.04601 10.0 10
  157.05969 32.0 32
  157.07188 7.0 7
  158.00989 11.0 11
  158.06879 9.0 9
  160.02451 8.0 8
  161.05142 15.0 15
  161.06444 8.0 8
  163.04172 23.0 23
  163.07506 10.0 10
  164.03015 7.0 7
  164.04077 12.0 12
  165.01524 22.0 22
  167.01646 8.0 8
  167.04587 14.0 14
  167.05389 16.0 16
  170.06242 11.0 11
  170.0843 13.0 13
  171.04874 39.0 39
  172.04776 10.0 10
  175.03502 18.0 18
  175.04277 22.0 22
  175.05098 12.0 12
  175.07875 14.0 14
  176.04399 7.0 7
  177.01704 8.0 8
  177.05267 6.0 6
  182.85176 6.0 6
  184.04919 15.0 15
  185.04211 7.0 7
  185.04857 7.0 7
  185.06326 54.0 54
  189.05484 33.0 33
  195.0381 5.0 5
  195.04794 17.0 17
  199.04103 24.0 24
  200.0442 8.0 8
  200.05299 6.0 6
  201.04227 11.0 11
  203.02773 8.0 8
  203.07533 20.0 20
  204.04941 12.0 12
  204.99553 12.0 12
  205.03873 7.0 7
  212.05118 9.0 9
  213.05228 190.0 190
  214.05516 15.0 15
  214.77197 7.0 7
  214.99368 10.0 10
  215.06192 7.0 7
  215.08224 14.0 14
  216.04376 43.0 43
  217.05495 11.0 11
  219.34995 9.0 9
  221.01955 7.0 7
  227.02934 6.0 6
  227.04315 14.0 14
  230.05891 15.0 15
  231.05881 37.0 37
  232.13193 8.0 8
  240.04817 6.0 6
  241.04054 41.0 41
  241.05252 92.0 92
  241.91417 7.0 7
  242.05746 15.0 15
  242.06862 11.0 11
  243.04701 14.0 14
  243.05632 7.0 7
  245.04791 6.0 6
  259.05606 6.0 6
  259.06284 14.0 14
  260.06714 8.0 8
  269.02924 8.0 8
  269.04306 40.0 40
  269.74783 6.0 6
  270.53122 6.0 6
  287.01038 7.0 7
  287.05518 1000.0 999
  287.48196 7.0 7
  288.02145 13.0 13
  288.06326 215.0 215
  288.18234 6.0 6
  289.06183 18.0 18
  298.84308 6.0 6
//