ACCESSION: MSBNK-RIKEN-PR306355
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$SPLASH: splash10-0002-0940000000-997853b70b25de84af1c
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  68.99804 117.0 117
  69.00418 122.0 122
  93.03472 87.0 87
  107.01646 78.0 78
  117.03061 109.0 109
  119.01072 335.0 335
  120.02166 152.0 152
  121.02145 104.0 104
  121.02831 239.0 239
  130.03766 87.0 87
  131.05267 104.0 104
  143.04459 178.0 178
  147.00519 1000.0 999
  148.01404 448.0 448
  153.03163 117.0 117
  154.04292 187.0 187
  155.04269 109.0 109
  157.03297 96.0 96
  157.06384 91.0 91
  159.04265 183.0 183
  167.03928 87.0 87
  168.06137 109.0 109
  169.0636 113.0 113
  171.04436 96.0 96
  171.05074 109.0 109
  173.0479 78.0 78
  173.06024 274.0 274
  181.03163 143.0 143
  182.03267 104.0 104
  182.04204 109.0 109
  183.03816 165.0 165
  183.05101 113.0 113
  186.05824 87.0 87
  194.03378 117.0 117
  195.04041 630.0 629
  195.05534 139.0 139
  196.05515 278.0 278
  197.04776 87.0 87
  199.01474 87.0 87
  199.04312 91.0 91
  209.05568 83.0 83
  211.0392 674.0 673
  212.0443 87.0 87
  213.04982 78.0 78
  215.07484 100.0 100
  223.02008 109.0 109
  223.03561 174.0 174
  224.03729 91.0 91
  224.04678 100.0 100
  239.03621 717.0 716
  240.04256 109.0 109
  240.05751 196.0 196
  241.04216 87.0 87
  267.0296 348.0 348
  268.02521 83.0 83
  279.03452 91.0 91
//