ACCESSION: MSBNK-RIKEN-PR302336
RECORD_TITLE: Cyanidin-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$NAME: Cyanidin-3-O-glucoside
CH$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-GQUPQBGVSA-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 2.911317
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$SPLASH: splash10-000i-0590000000-49a521ac4141c09835fc
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  68.99809 19.0 19
  79.0539 11.0 11
  102.57111 7.0 7
  105.03232 14.0 14
  105.06663 8.0 8
  109.02753 6.0 6
  112.0095 6.0 6
  115.0558 8.0 8
  119.04873 7.0 7
  121.01236 18.0 18
  121.02792 61.0 61
  123.04123 30.0 30
  123.05006 22.0 22
  126.92364 8.0 8
  129.07088 12.0 12
  130.79634 19.0 19
  133.06845 10.0 10
  135.59149 12.0 12
  136.99731 9.0 9
  137.01738 64.0 64
  137.02373 191.0 191
  137.03464 10.0 10
  137.99429 10.0 10
  138.01971 10.0 10
  138.03368 9.0 9
  139.05266 17.0 17
  139.05949 24.0 24
  140.05731 14.0 14
  141.06407 8.0 8
  141.07387 16.0 16
  142.06711 8.0 8
  142.62846 8.0 8
  143.04524 21.0 21
  144.0563 14.0 14
  145.06544 6.0 6
  145.66444 6.0 6
  147.01396 11.0 11
  148.99806 7.0 7
  149.02167 9.0 9
  149.06306 9.0 9
  150.02559 41.0 41
  152.04308 8.0 8
  157.06335 40.0 40
  157.07185 35.0 35
  158.06108 6.0 6
  160.05774 10.0 10
  161.05618 42.0 42
  161.06723 8.0 8
  163.08086 7.0 7
  167.04958 22.0 22
  167.918 9.0 9
  170.06566 8.0 8
  171.03827 8.0 8
  173.05977 12.0 12
  175.04124 8.0 8
  175.05157 12.0 12
  175.07936 25.0 25
  176.08023 8.0 8
  176.95616 10.0 10
  177.02252 33.0 33
  179.02641 9.0 9
  185.05312 12.0 12
  185.06364 70.0 70
  188.03624 19.0 19
  189.05223 19.0 19
  189.06194 17.0 17
  190.0524 10.0 10
  191.02481 10.0 10
  191.92152 9.0 9
  195.02191 9.0 9
  197.05482 7.0 7
  199.03442 10.0 10
  199.04323 20.0 20
  200.04402 9.0 9
  201.05435 17.0 17
  201.11536 9.0 9
  203.02463 10.0 10
  203.06953 34.0 34
  203.09174 6.0 6
  206.71947 12.0 12
  208.05357 16.0 16
  213.03569 10.0 10
  213.05251 200.0 200
  213.06367 64.0 64
  214.01903 7.0 7
  214.04359 10.0 10
  214.05064 9.0 9
  214.06432 20.0 20
  214.22285 8.0 8
  215.06346 11.0 11
  216.04237 22.0 22
  217.04897 17.0 17
  223.01239 12.0 12
  224.03908 11.0 11
  229.05867 8.0 8
  230.03371 13.0 13
  230.05208 10.0 10
  231.02716 10.0 10
  231.06102 47.0 47
  231.08963 12.0 12
  232.06625 17.0 17
  233.06548 10.0 10
  240.03706 11.0 11
  241.02873 10.0 10
  241.0365 10.0 10
  241.04964 74.0 74
  241.09915 6.0 6
  242.0598 58.0 58
  245.93111 10.0 10
  246.26517 7.0 7
  253.047 7.0 7
  257.04358 11.0 11
  258.05502 7.0 7
  259.03235 7.0 7
  262.69724 6.0 6
  269.02744 6.0 6
  269.03757 19.0 19
  269.05734 8.0 8
  270.04684 6.0 6
  271.82272 16.0 16
  280.16107 10.0 10
  283.13751 15.0 15
  283.21585 7.0 7
  283.34128 7.0 7
  285.23135 12.0 12
  286.0463 9.0 9
  286.99567 10.0 10
  287.01038 6.0 6
  287.05719 1000.0 999
  287.98276 8.0 8
  288.03513 14.0 14
  288.0582 152.0 152
  288.08148 19.0 19
  289.05753 42.0 42
  289.07095 19.0 19
  294.03516 7.0 7
  312.26724 6.0 6
//