ACCESSION: MSBNK-RIKEN-PR306897
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$SPLASH: splash10-0a4i-0390000000-7fc4cdcb29a9acdfd963
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  105.03419 60.0 60
  108.02728 63.0 63
  119.04856 41.0 41
  120.01762 41.0 41
  121.02528 30.0 30
  135.0098 73.0 73
  147.00307 43.0 43
  147.0098 63.0 63
  148.01692 68.0 68
  149.02084 255.0 255
  158.03975 41.0 41
  172.00992 41.0 41
  174.0219 38.0 38
  174.03059 68.0 68
  175.04015 58.0 58
  183.03912 177.0 177
  183.04793 83.0 83
  187.03522 31.0 31
  188.04988 107.0 107
  189.0408 31.0 31
  189.05086 88.0 88
  195.04008 83.0 83
  199.03799 35.0 35
  200.04765 51.0 51
  211.0359 217.0 217
  211.05487 53.0 53
  212.03917 119.0 119
  212.05121 144.0 144
  213.04263 58.0 58
  214.01511 51.0 51
  214.02628 48.0 48
  215.04288 94.0 94
  224.57469 58.0 58
  225.04816 60.0 60
  227.02945 150.0 150
  227.04045 117.0 117
  228.02473 31.0 31
  237.0515 33.0 33
  239.02336 81.0 81
  239.03432 319.0 319
  240.04247 169.0 169
  240.06009 31.0 31
  241.01321 64.0 64
  241.037 40.0 40
  251.03355 33.0 33
  253.05263 50.0 50
  254.01801 64.0 64
  255.02802 1000.0 999
  255.05064 40.0 40
  256.03244 215.0 215
  256.04297 55.0 55
  256.07474 30.0 30
  256.16431 41.0 41
  256.23016 36.0 36
  267.05664 46.0 46
  283.01688 109.0 109
  283.03107 79.0 79
  284.01422 55.0 55
  284.02658 137.0 137
  284.0459 51.0 51
  285.02176 41.0 41
  285.03729 174.0 174
  297.03183 33.0 33
  311.04422 41.0 41
//