ACCESSION: MSBNK-RIKEN-PR306320
RECORD_TITLE: Pelargonidin-3-O-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: registered in RIKEN PlaSMA

CH$NAME: Pelargonidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₀⁺
CH$EXACT_MASS: 433.389
CH$SMILES: OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1
CH$LINK: INCHIKEY ABVCUBUIXWJYSE-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 3.114167
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 431.09782181576

PK$SPLASH: splash10-014i-0390000000-b8bc3e0695da3e7222dc
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  83.01308 13.0 13
  91.00031 18.0 18
  105.02634 19.0 19
  121.02172 22.0 22
  137.65166 13.0 13
  147.00742 373.0 373
  148.00464 25.0 25
  148.01447 126.0 126
  149.02252 48.0 48
  158.03346 13.0 13
  164.00868 12.0 12
  169.06053 19.0 19
  171.04018 13.0 13
  173.05769 18.0 18
  177.00859 14.0 14
  179.04567 15.0 15
  180.05679 19.0 19
  182.03638 18.0 18
  183.0486 13.0 13
  188.03754 23.0 23
  195.04755 84.0 84
  196.04295 15.0 15
  196.05531 30.0 30
  197.01216 13.0 13
  197.05389 18.0 18
  197.05989 51.0 51
  199.03317 34.0 34
  200.04407 34.0 34
  201.05276 21.0 21
  207.04453 21.0 21
  212.04372 34.0 34
  213.05359 53.0 53
  214.53485 14.0 14
  223.03976 14.0 14
  224.04585 326.0 326
  225.05443 135.0 135
  226.01962 32.0 32
  226.05321 13.0 13
  226.06583 17.0 17
  227.02715 67.0 67
  229.04584 18.0 18
  239.01778 15.0 15
  239.04044 15.0 15
  240.04178 65.0 65
  240.05133 46.0 46
  241.04556 104.0 104
  241.05396 190.0 190
  242.05789 19.0 19
  251.06892 18.0 18
  267.0303 50.0 50
  267.04422 18.0 18
  268.03558 1000.0 999
  269.04324 380.0 380
  269.05145 160.0 160
  270.04291 103.0 103
  272.76794 13.0 13
  278.0144 19.0 19
//