ACCESSION: MSBNK-RIKEN-PR306879
RECORD_TITLE: Cyanidin-3-O-sophoroside; 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$NAME: Cyanidin-3-O-sophoroside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₇H₃₁O₁₆⁺
CH$EXACT_MASS: 611.529
CH$SMILES: OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1
CH$LINK: INCHIKEY SXYMMDGPXYVCER-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 2.786217
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 609.14555981576

PK$SPLASH: splash10-001i-0091000000-83332fd5be962704788a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  119.03676 7.0 7
  121.02548 6.0 6
  125.02406 6.0 6
  149.02271 10.0 10
  185.47662 8.0 8
  189.01128 8.0 8
  197.06244 8.0 8
  209.05016 7.0 7
  210.39467 10.0 10
  212.04251 7.0 7
  212.05864 10.0 10
  213.42622 7.0 7
  214.99774 9.0 9
  215.07286 7.0 7
  216.03204 8.0 8
  216.04434 8.0 8
  217.00502 6.0 6
  229.0121 6.0 6
  230.02213 8.0 8
  231.02438 14.0 14
  239.02284 15.0 15
  240.04265 17.0 17
  241.01506 6.0 6
  241.04591 7.0 7
  250.27483 7.0 7
  255.03073 14.0 14
  256.04404 21.0 21
  283.02014 32.0 32
  283.03064 22.0 22
  284.03018 1000.0 999
  285.0322 262.0 262
  286.0347 26.0 26
  286.04944 9.0 9
  287.04736 7.0 7
  289.0358 6.0 6
  293.04849 13.0 13
  294.04578 12.0 12
  296.0336 6.0 6
  297.04117 14.0 14
  300.9248 7.0 7
  309.0368 51.0 51
  311.04807 25.0 25
  311.05823 17.0 17
  312.05621 10.0 10
  323.06012 7.0 7
  327.0376 8.0 8
  339.03641 18.0 18
  339.05389 45.0 45
  339.06882 8.0 8
  340.05157 22.0 22
  351.03784 17.0 17
  351.05841 6.0 6
  352.0387 8.0 8
  429.07742 6.0 6
//