ACCESSION: MSBNK-RIKEN-PR311181
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: Annotation level-1

CH$NAME: Cyanidin-3-O-sophoroside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₂₇H₃₁O₁₆⁺
CH$EXACT_MASS: 611.529
CH$SMILES: OCC1OC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O
CH$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 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 2.77
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 611.16011

PK$SPLASH: splash10-000i-0090003000-e3b6eb1cf70c25149707
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  135.64891 31.0 2
  141.06821 30.0 2
  145.05112 29.0 2
  159.50804 17.0 1
  208.32574 34.0 2
  213.04193 30.0 2
  213.05714 21.0 2
  236.39784 18.0 1
  251.37445 27.0 2
  252.51138 30.0 2
  286.03885 29.0 2
  286.0621 53.0 4
  286.92996 42.0 3
  286.96545 29.0 2
  287.00284 100.0 7
  287.01663 80.0 6
  287.05502 13700.0 999
  287.09851 17.0 1
  287.26254 27.0 2
  287.62927 20.0 1
  288.01724 42.0 3
  288.04608 558.0 41
  288.05856 1894.0 138
  288.18243 32.0 2
  288.40042 20.0 1
  288.65146 18.0 1
  289.05252 182.0 13
  289.06732 128.0 9
  291.06146 26.0 2
  291.16278 17.0 1
  377.06049 17.0 1
  403.57819 20.0 1
  478.65912 17.0 1
  487.16687 30.0 2
  502.51947 31.0 2
  602.65076 18.0 1
  607.47369 17.0 1
  610.15454 17.0 1
  610.66754 20.0 1
  611.03931 21.0 2
  611.0788 164.0 12
  611.10907 86.0 6
  611.15973 6353.0 463
//