ACCESSION: MSBNK-RIKEN-PR308840
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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 2.79
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 609.14556

PK$SPLASH: splash10-053r-0091005000-f0c3fda954a4bb66d64b
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  142.56711 20.0 9
  147.00343 20.0 9
  148.01596 25.0 11
  166.85782 64.0 29
  171.04979 22.0 10
  176.0036 21.0 9
  177.02142 22.0 10
  211.04462 37.0 17
  212.04736 52.0 23
  227.03197 24.0 11
  229.01901 40.0 18
  230.01175 25.0 11
  239.02911 18.0 8
  240.04337 28.0 13
  242.017 21.0 9
  243.02396 20.0 9
  255.0285 127.0 57
  255.04103 55.0 25
  256.03769 136.0 61
  257.03796 43.0 19
  267.03305 29.0 13
  270.02615 20.0 9
  278.05722 24.0 11
  281.04706 20.0 9
  283.02267 172.0 77
  284.03128 2219.0 999
  285.03833 368.0 166
  286.04193 49.0 22
  296.02591 20.0 9
  297.034 43.0 19
  298.03418 56.0 25
  309.03259 24.0 11
  310.04205 33.0 15
  311.05499 46.0 21
  322.0448 20.0 9
  325.03659 28.0 13
  339.03549 51.0 23
  339.05368 295.0 133
  340.05139 22.0 10
  350.08112 22.0 10
  351.03912 54.0 24
  351.05737 89.0 40
  352.04968 18.0 8
  357.0723 34.0 15
  381.05884 18.0 8
  409.0889 43.0 19
  412.07172 18.0 8
  429.07028 99.0 45
  480.12482 19.0 9
  565.15643 18.0 8
  602.29358 50.0 23
  609.14667 2070.0 932
  609.21368 30.0 14
//