ACCESSION: MSBNK-RIKEN-PR306301
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$SPLASH: splash10-0002-0920000000-eb9b1598b7ffc62c098e
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  64.56844 143.0 143
  92.0228 244.0 244
  93.02889 84.0 84
  107.01185 134.0 134
  119.01131 580.0 579
  119.01767 252.0 252
  120.01365 88.0 88
  120.02029 147.0 147
  130.04427 84.0 84
  132.01604 181.0 181
  141.0327 109.0 109
  142.04155 105.0 105
  143.04195 164.0 164
  143.05095 181.0 181
  144.05043 109.0 109
  147.00804 223.0 223
  148.00621 168.0 168
  148.01637 861.0 860
  149.01613 76.0 76
  149.02682 80.0 80
  154.0414 168.0 168
  158.03252 235.0 235
  167.03706 130.0 130
  167.04883 664.0 663
  171.04213 239.0 239
  174.05803 80.0 80
  180.05513 277.0 277
  183.03822 181.0 181
  183.0463 277.0 277
  184.05341 113.0 113
  185.05217 80.0 80
  195.0442 1000.0 999
  196.04555 130.0 130
  196.05179 357.0 357
  197.017 88.0 88
  199.02963 130.0 130
  199.03848 294.0 294
  200.0387 88.0 88
  200.04558 105.0 105
  206.72954 76.0 76
  211.03737 588.0 587
  212.03726 126.0 126
  212.0464 235.0 235
  213.05014 113.0 113
  223.16777 147.0 147
  225.04408 151.0 151
  238.02403 84.0 84
  239.03534 492.0 492
  240.04216 181.0 181
  268.02737 84.0 84
//