ACCESSION: MSBNK-RIKEN-PR310525
RECORD_TITLE: Petunidin 3-galactoside; 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$NAME: Petunidin 3-galactoside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₂⁺
CH$EXACT_MASS: 479.414
CH$SMILES: COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2
CH$IUPAC: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
CH$LINK: INCHIKEY CCQDWIRWKWIUKK-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 2.89
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 479.11785

PK$SPLASH: splash10-014i-0009200000-a3abbeae26ca4de2bde8
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  162.02893 20.0 2
  191.01778 33.0 3
  203.02405 20.0 2
  205.01312 40.0 4
  217.04713 95.0 10
  218.06746 36.0 4
  229.04849 17.0 2
  241.6367 18.0 2
  244.04567 18.0 2
  245.0394 48.0 5
  245.05298 39.0 4
  245.06543 29.0 3
  246.05183 22.0 2
  247.06093 17.0 2
  247.91794 18.0 2
  252.67113 20.0 2
  256.0311 28.0 3
  257.56567 17.0 2
  259.05545 19.0 2
  260.06726 20.0 2
  273.01221 20.0 2
  273.02237 22.0 2
  273.04257 17.0 2
  274.01743 17.0 2
  274.04767 208.0 22
  274.05713 90.0 9
  274.07333 24.0 3
  274.08514 17.0 2
  275.04132 22.0 2
  275.06818 20.0 2
  281.50992 25.0 3
  281.97379 21.0 2
  287.05029 44.0 5
  287.80994 21.0 2
  295.71347 17.0 2
  298.86075 20.0 2
  302.01205 20.0 2
  302.02539 67.0 7
  302.0448 772.0 81
  303.04108 87.0 9
  303.05399 41.0 4
  304.04684 56.0 6
  309.83768 21.0 2
  313.60706 27.0 3
  316.06241 56.0 6
  317.01389 88.0 9
  317.03934 105.0 11
  317.06567 9556.0 999
  317.10541 22.0 2
  317.25955 18.0 2
  317.59631 33.0 3
  318.06921 1968.0 206
  318.63019 21.0 2
  319.05249 43.0 4
  319.07001 136.0 14
  319.08527 63.0 7
  319.74905 17.0 2
  320.09097 25.0 3
  324.95761 18.0 2
  325.08325 18.0 2
  329.55255 17.0 2
  333.49097 17.0 2
  337.64435 17.0 2
  421.23969 23.0 2
  479.00357 20.0 2
  479.05719 23.0 2
  479.11856 3937.0 412
//