ACCESSION: MSBNK-RIKEN-PR306348
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$SPLASH: splash10-014i-0390000000-344df635a4da8e11146b
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  93.0319 54.0 54
  98.79424 32.0 32
  108.0145 18.0 18
  119.01 22.0 22
  137.02231 17.0 17
  147.00409 170.0 170
  147.0117 153.0 153
  148.00369 14.0 14
  148.01628 75.0 75
  149.02214 14.0 14
  155.05057 19.0 19
  162.03036 14.0 14
  164.00661 21.0 21
  168.05978 37.0 37
  171.03954 14.0 14
  173.06033 11.0 11
  173.06781 26.0 26
  174.37686 19.0 19
  177.01613 16.0 16
  180.04347 14.0 14
  180.05933 26.0 26
  181.06784 21.0 21
  189.01886 28.0 28
  190.05406 19.0 19
  195.04761 27.0 27
  196.0488 48.0 48
  197.05365 58.0 58
  199.03387 68.0 68
  199.04456 42.0 42
  200.04465 12.0 12
  201.04768 73.0 73
  202.04384 23.0 23
  203.05731 12.0 12
  211.02869 28.0 28
  212.05055 52.0 52
  213.04526 17.0 17
  213.05833 45.0 45
  214.06351 23.0 23
  223.03629 34.0 34
  223.04601 35.0 35
  224.04195 82.0 82
  224.05151 104.0 104
  225.05083 68.0 68
  225.0601 21.0 21
  226.05472 14.0 14
  228.03409 16.0 16
  239.0321 106.0 106
  240.03922 109.0 109
  240.05118 19.0 19
  240.07388 15.0 15
  241.03972 57.0 57
  241.0519 26.0 26
  242.05176 17.0 17
  251.02063 14.0 14
  251.03091 16.0 16
  267.01492 12.0 12
  267.03073 12.0 12
  267.04547 41.0 41
  268.03564 1000.0 999
  269.02795 63.0 63
  269.04358 429.0 429
  269.97443 21.0 21
  270.05081 117.0 117
  271.04797 34.0 34
  336.46152 15.0 15
//