ACCESSION: MSBNK-RIKEN-PR306280
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$SPLASH: splash10-014i-0190100000-88612748c97297385e57
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  147.00111 23.0 23
  147.00888 69.0 69
  148.00504 22.0 22
  148.01173 17.0 17
  148.02037 29.0 29
  148.02901 12.0 12
  149.02171 9.0 9
  167.04007 11.0 11
  173.06131 20.0 20
  175.00124 10.0 10
  180.05779 21.0 21
  183.03949 10.0 10
  183.04591 11.0 11
  196.05072 17.0 17
  197.0666 10.0 10
  199.03633 10.0 10
  200.04111 9.0 9
  208.04826 12.0 12
  211.04243 23.0 23
  212.04092 9.0 9
  223.03389 18.0 18
  223.04355 18.0 18
  224.04135 14.0 14
  224.0536 19.0 19
  225.0573 27.0 27
  225.46259 14.0 14
  226.02336 10.0 10
  227.0334 13.0 13
  239.03584 26.0 26
  239.06091 21.0 21
  240.03583 94.0 94
  241.0265 11.0 11
  241.04721 47.0 47
  267.02185 9.0 9
  267.06177 11.0 11
  267.99899 10.0 10
  268.03915 474.0 474
  268.24765 10.0 10
  269.04575 1000.0 999
  269.06567 31.0 31
  270.04358 110.0 110
  271.04648 10.0 10
  271.06848 12.0 12
  272.25183 9.0 9
  311.06158 18.0 18
  312.06689 18.0 18
  341.04276 11.0 11
  431.05585 10.0 10
  431.09531 207.0 207
  431.1098 111.0 111
//