ACCESSION: MSBNK-RIKEN-PR310531
RECORD_TITLE: Peonidin-3,5-O-di-beta-glucoside; 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$NAME: Peonidin-3,5-O-di-beta-glucoside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₂₈H₃₃O₁₆⁺
CH$EXACT_MASS: 625.556
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1
CH$LINK: INCHIKEY IPVSUYLZIAYTOK-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 2.79
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 625.17576

PK$SPLASH: splash10-0ufr-0009204000-837274929ceb487ec6e5
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  101.6375 19.0 3
  106.77129 19.0 3
  135.72537 37.0 5
  150.02365 25.0 3
  159.06993 21.0 3
  210.24799 17.0 2
  221.80644 24.0 3
  235.05986 37.0 5
  258.05716 38.0 5
  286.04733 28.0 4
  286.65976 20.0 3
  292.37024 25.0 3
  295.87329 18.0 2
  300.0632 28.0 4
  300.84955 18.0 2
  300.96051 20.0 3
  301.0087 33.0 4
  301.02655 60.0 8
  301.0369 87.0 12
  301.06967 7361.0 999
  301.11444 39.0 5
  301.1637 23.0 3
  301.30304 19.0 3
  302.0683 733.0 99
  302.08054 696.0 94
  303.05969 79.0 11
  303.0791 160.0 22
  304.06387 20.0 3
  304.08676 20.0 3
  309.34415 17.0 2
  309.59393 22.0 3
  316.39078 17.0 2
  368.41183 27.0 4
  373.073 26.0 4
  400.0303 27.0 4
  432.03159 40.0 5
  440.59265 34.0 5
  454.79697 26.0 4
  463.00906 26.0 4
  463.03354 17.0 2
  463.1138 1558.0 211
  463.13388 402.0 55
  464.05524 34.0 5
  464.08694 62.0 8
  464.12912 503.0 68
  464.94522 37.0 5
  465.12439 55.0 7
  465.14536 42.0 6
  465.51242 18.0 2
  466.04626 22.0 3
  466.10132 25.0 3
  467.12143 18.0 2
  468.37814 18.0 2
  492.54306 24.0 3
  504.4332 42.0 6
  505.14661 26.0 4
  581.91211 29.0 4
  585.46942 24.0 3
  623.81818 28.0 4
  624.90717 18.0 2
  625.00726 28.0 4
  625.0838 44.0 6
  625.1153 151.0 20
  625.17377 4345.0 590
  625.25671 17.0 2
//