ACCESSION: MSBNK-RIKEN-PR311179
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: Annotation level-1

CH$NAME: Pelargonidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin 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 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 3.12
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 433.11237

PK$SPLASH: splash10-00di-0090200000-ac21e5b60e6bc89fb21b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  71.56295 21.0 2
  98.53932 32.0 3
  121.03306 26.0 2
  131.09045 30.0 3
  145.06371 75.0 7
  145.0705 50.0 5
  149.02724 18.0 2
  155.05003 23.0 2
  159.07762 33.0 3
  160.08698 30.0 3
  162.17001 17.0 2
  169.0636 37.0 3
  170.99783 20.0 2
  173.05434 41.0 4
  173.06734 28.0 3
  197.05197 17.0 2
  215.06892 52.0 5
  225.04794 50.0 5
  226.06419 50.0 5
  235.84747 19.0 2
  238.05539 22.0 2
  243.06714 22.0 2
  268.65033 17.0 2
  269.0386 18.0 2
  271.01883 232.0 22
  271.06116 10707.0 999
  271.11078 17.0 2
  271.36627 18.0 2
  272.02438 31.0 3
  272.06479 2039.0 190
  272.44849 20.0 2
  273.0433 20.0 2
  273.06314 115.0 11
  273.07391 70.0 7
  273.16348 20.0 2
  274.00272 21.0 2
  274.06354 20.0 2
  274.08728 17.0 2
  274.59583 17.0 2
  281.77618 17.0 2
  284.15112 17.0 2
  289.09979 24.0 2
  289.97894 19.0 2
  318.66306 22.0 2
  328.02283 20.0 2
  433.02475 40.0 4
  433.07065 163.0 15
  433.11304 2866.0 267
  433.18179 18.0 2
//