ACCESSION: MSBNK-RIKEN-PR306864
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$SPLASH: splash10-0a59-0390000000-d188f039ed6c066a7b61
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  106.01054 53.0 53
  109.02801 94.0 94
  119.01308 66.0 66
  120.02095 68.0 68
  130.03847 34.0 34
  133.03006 41.0 41
  139.04436 53.0 53
  146.07135 72.0 72
  146.95573 47.0 47
  147.00977 70.0 70
  148.00819 45.0 45
  148.02364 55.0 55
  149.02251 79.0 79
  156.02199 38.0 38
  159.03894 79.0 79
  160.04782 40.0 40
  167.04492 34.0 34
  171.03778 41.0 41
  173.05963 62.0 62
  183.0405 77.0 77
  184.05495 34.0 34
  185.05447 77.0 77
  186.02385 47.0 47
  187.03702 45.0 45
  188.03967 64.0 64
  189.04112 62.0 62
  189.05229 36.0 36
  195.04559 75.0 75
  197.05867 107.0 107
  210.02202 36.0 36
  210.03714 51.0 51
  211.043 38.0 38
  213.01625 47.0 47
  223.03717 45.0 45
  224.04784 45.0 45
  227.03365 164.0 164
  228.03735 41.0 41
  239.03574 427.0 427
  240.04451 149.0 149
  241.04175 36.0 36
  253.01207 38.0 38
  254.05827 40.0 40
  255.02689 992.0 991
  256.03433 407.0 407
  257.02719 40.0 40
  263.03571 43.0 43
  283.01733 203.0 203
  283.02789 73.0 73
  284.02658 1000.0 999
  285.03091 77.0 77
  285.04526 38.0 38
  290.64615 98.0 98
  311.05365 36.0 36
//