ACCESSION: MSBNK-RIKEN-PR311138
RECORD_TITLE: Anthocyanidin base + 4O, 2MeO, O-Hex; 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$NAME: Anthocyanidin base + 4O, 2MeO, O-Hex
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₂₃H₂₅O₁₂⁺
CH$EXACT_MASS: 493.441
CH$SMILES: OC=2C=C(O)C=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=[O+]C=3(C=2))C=4C=C(OC)C(O)=C(OC)C=4
CH$IUPAC: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1
CH$LINK: INCHIKEY PXUQTDZNOHRWLI-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 4.21
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 493.1328

PK$SPLASH: splash10-001i-0009000000-fd91c5e7a4ea691888ff
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  73.03045 16.0 2
  81.03441 16.0 2
  82.03603 18.0 2
  99.04301 16.0 2
  109.03114 18.0 2
  145.04695 18.0 2
  185.04773 18.0 2
  191.86041 26.0 3
  197.28085 21.0 2
  208.24202 19.0 2
  219.04428 18.0 2
  242.06198 19.0 2
  248.07484 26.0 3
  255.02695 38.0 4
  257.03677 23.0 3
  270.03201 16.0 2
  270.05246 156.0 17
  270.06927 28.0 3
  271.05209 41.0 5
  281.17123 23.0 3
  284.33917 21.0 2
  286.04233 75.0 8
  287.07272 16.0 2
  289.51633 18.0 2
  298.04694 115.0 13
  299.05667 61.0 7
  312.04385 16.0 2
  314.99451 53.0 6
  315.03564 160.0 18
  315.0531 879.0 97
  316.03302 37.0 4
  316.05447 345.0 38
  317.03061 20.0 2
  317.04715 51.0 6
  317.06241 18.0 2
  318.21591 19.0 2
  331.03165 27.0 3
  331.04642 106.0 12
  331.0806 9045.0 999
  331.12869 24.0 3
  331.15799 20.0 2
  331.2674 20.0 2
  332.00601 18.0 2
  332.04431 22.0 2
  332.0838 1684.0 186
  332.28665 18.0 2
  332.82919 18.0 2
  333.07483 90.0 10
  333.08575 66.0 7
  333.1026 26.0 3
  333.41431 16.0 2
  334.09476 55.0 6
  352.0054 16.0 2
  395.67569 16.0 2
  427.10175 17.0 2
  476.11111 21.0 2
  493.11584 86.0 9
  493.13107 311.0 34
  493.15714 30.0 3
//