ACCESSION: MSBNK-RIKEN-PR306921
RECORD_TITLE: Cyanidine-3-O-sambubioside; 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$NAME: Cyanidine-3-O-sambubioside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₆H₂₉O₁₅⁺
CH$EXACT_MASS: 581.503
CH$SMILES: OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1
CH$LINK: INCHIKEY ZPPQIOUITZSYAO-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 2.87875
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 579.13499521576

PK$SPLASH: splash10-0a4i-0390000000-e2a33c084782bc393919
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  108.01656 38.0 38
  110.03227 38.0 38
  133.03003 24.0 24
  146.03661 51.0 51
  147.00487 231.0 231
  148.00871 29.0 29
  148.01434 95.0 95
  149.02213 105.0 105
  156.05217 42.0 42
  157.02676 24.0 24
  168.06122 24.0 24
  170.03792 78.0 78
  172.01613 22.0 22
  172.0563 41.0 41
  176.00681 45.0 45
  183.0425 61.0 61
  187.03889 66.0 66
  188.04785 55.0 55
  195.04649 35.0 35
  195.05754 62.0 62
  198.02577 25.0 25
  199.02992 35.0 35
  199.05588 27.0 27
  200.01959 25.0 25
  200.0448 75.0 75
  211.03737 170.0 170
  212.04044 26.0 26
  212.0499 33.0 33
  213.04895 21.0 21
  214.02138 44.0 44
  214.32002 25.0 25
  215.04634 28.0 28
  217.0475 28.0 28
  222.02388 39.0 39
  225.04134 33.0 33
  227.0193 21.0 21
  227.03365 154.0 154
  228.02892 52.0 52
  228.04819 55.0 55
  239.03033 126.0 126
  240.035 31.0 31
  240.04555 101.0 101
  240.47908 39.0 39
  244.03241 25.0 25
  253.05377 27.0 27
  255.02945 1000.0 999
  256.03644 316.0 316
  257.03146 44.0 44
  266.00473 28.0 28
  267.03549 34.0 34
  268.05759 34.0 34
  283.01544 45.0 45
  283.02322 111.0 111
  283.03391 94.0 94
  284.01712 24.0 24
  284.03262 113.0 113
  284.04614 24.0 24
  284.09995 28.0 28
  285.01907 24.0 24
  285.03241 54.0 54
  311.06906 29.0 29
//