ACCESSION: MSBNK-RIKEN-PR311140
RECORD_TITLE: Anthocyanidin base + 5O, 1MeO, O-Hex, O-Hex-coumaroylHex; 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-2

CH$NAME: Anthocyanidin base + 5O, 1MeO, O-Hex, O-Hex-coumaroylHex
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₄₃H₄₉O₂₃⁺
CH$EXACT_MASS: 933.842
CH$SMILES: O=C(OC6C(O)C(O)C(OCC5OC(OC=2C=C4C(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=CC4(=[O+]C=2C3=CC(O)=C(O)C(OC)=C3))C(O)C(O)C5(O))OC6(C))C=CC7=CC=C(O)C=C7
CH$IUPAC: InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1
CH$LINK: INCHIKEY BXEZTCOKOLHMKY-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 3.76
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 933.263

PK$SPLASH: splash10-00lr-0009000308-6eca5dbc8c75c4af15c1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  314.86728 40.0 151
  316.05417 20.0 75
  317.06262 165.0 622
  317.08496 70.0 264
  318.06558 22.0 83
  318.08066 20.0 75
  319.07578 36.0 136
  319.94812 17.0 64
  587.03198 17.0 64
  709.18634 33.0 124
  771.198 69.0 260
  772.20575 16.0 60
  773.24103 20.0 75
  919.97754 18.0 68
  933.23431 76.0 287
  933.26831 265.0 999
  933.3255 16.0 60
//