ACCESSION: MSBNK-RIKEN-PR308831
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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.11
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 431.09782

PK$SPLASH: splash10-014i-0190100000-e16cf7247c7af33f0425
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  147.00111 48.0 23
  147.00888 142.0 68
  148.00504 46.0 22
  148.01173 35.0 17
  148.02037 61.0 29
  148.02901 24.0 12
  149.02171 18.0 9
  167.04007 22.0 11
  173.06131 41.0 20
  175.00124 21.0 10
  180.05779 43.0 21
  183.03949 21.0 10
  183.04591 22.0 11
  196.05072 35.0 17
  197.0666 21.0 10
  199.03633 21.0 10
  200.04111 18.0 9
  208.04826 24.0 12
  211.04243 47.0 23
  212.04092 19.0 9
  223.03389 38.0 18
  223.04355 37.0 18
  224.04135 28.0 14
  224.0536 39.0 19
  225.0573 56.0 27
  225.46259 30.0 14
  226.02336 21.0 10
  227.0334 26.0 13
  239.03584 54.0 26
  239.06091 43.0 21
  240.03583 194.0 94
  241.0265 23.0 11
  241.04721 98.0 47
  267.02185 19.0 9
  267.06177 22.0 11
  267.99899 21.0 10
  268.03915 982.0 473
  268.24765 20.0 10
  269.04575 2072.0 999
  269.06567 65.0 31
  270.04358 227.0 109
  271.04648 21.0 10
  271.06848 24.0 12
  272.25183 18.0 9
  311.06158 38.0 18
  312.06689 38.0 18
  341.04276 23.0 11
  431.05585 20.0 10
  431.09531 429.0 207
  431.1098 230.0 111
//