ACCESSION: MSBNK-RIKEN-PR306884
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$SPLASH: splash10-0a59-0290000000-d53922e8329cfd9a9531
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  59.01114 33.0 33
  64.91806 42.0 42
  75.1183 26.0 26
  93.71671 33.0 33
  108.02025 79.0 79
  109.02718 62.0 62
  113.14226 50.0 50
  130.03487 26.0 26
  137.01744 42.0 42
  137.02563 36.0 36
  143.0416 29.0 29
  147.00301 149.0 149
  147.03778 30.0 30
  148.01424 232.0 232
  158.03041 29.0 29
  159.04388 33.0 33
  167.04921 46.0 46
  169.02725 27.0 27
  170.03027 34.0 34
  175.04388 29.0 29
  183.04243 96.0 96
  183.05159 76.0 76
  184.04451 29.0 29
  184.05554 43.0 43
  186.03362 70.0 70
  186.05818 33.0 33
  188.04555 54.0 54
  190.0192 46.0 46
  191.03903 26.0 26
  193.4749 36.0 36
  195.04085 39.0 39
  196.05222 34.0 34
  197.02013 33.0 33
  198.02821 39.0 39
  200.05058 29.0 29
  201.0191 34.0 34
  203.02231 27.0 27
  210.02701 26.0 26
  211.02641 32.0 32
  211.03728 66.0 66
  211.04567 99.0 99
  211.39828 37.0 37
  212.04243 181.0 181
  214.04973 39.0 39
  214.06296 80.0 80
  223.03409 122.0 122
  227.02489 39.0 39
  227.03642 153.0 153
  228.03493 72.0 72
  228.04539 92.0 92
  229.01073 34.0 34
  230.03757 62.0 62
  236.27913 27.0 27
  237.02571 33.0 33
  237.04314 29.0 29
  238.05797 29.0 29
  239.02016 37.0 37
  239.03172 135.0 135
  240.03236 138.0 138
  241.01115 29.0 29
  241.04597 56.0 56
  241.0574 27.0 27
  242.03127 33.0 33
  254.01173 47.0 47
  255.00789 36.0 36
  255.03035 1000.0 999
  255.04706 47.0 47
  256.02405 155.0 155
  256.0387 340.0 340
  256.98727 30.0 30
  257.03244 26.0 26
  257.04684 76.0 76
  258.02768 34.0 34
  265.04849 32.0 32
  267.03137 29.0 29
  282.88406 43.0 43
  283.01831 256.0 256
  283.02905 150.0 150
  284.03433 702.0 701
  285.0322 74.0 74
  285.04922 43.0 43
  291.02005 26.0 26
  296.04102 49.0 49
  309.03802 39.0 39
//