ACCESSION: MSBNK-RIKEN-PR306356
RECORD_TITLE: Peonidin-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$NAME: Peonidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₁⁺
CH$EXACT_MASS: 463.415
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-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 3.20225
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 461.10838651576

PK$SPLASH: splash10-0560-0790000000-ec1ded3f9c99f340558d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  107.01247 80.0 80
  111.0335 106.0 106
  119.01045 167.0 167
  127.05495 64.0 64
  139.05426 88.0 88
  141.03604 90.0 90
  142.04073 64.0 64
  143.04752 225.0 225
  147.01013 109.0 109
  148.00768 93.0 93
  153.032 72.0 72
  155.05302 58.0 58
  159.04343 268.0 268
  167.04736 66.0 66
  167.17487 82.0 82
  168.06006 56.0 56
  169.06284 56.0 56
  170.0359 61.0 61
  171.04388 130.0 130
  182.03943 313.0 313
  183.04628 223.0 223
  183.05467 85.0 85
  184.04372 53.0 53
  184.05884 56.0 56
  185.02522 196.0 196
  197.02658 61.0 61
  198.03812 77.0 77
  199.03096 172.0 172
  199.04083 294.0 294
  200.04192 61.0 61
  210.03639 74.0 74
  211.03067 318.0 318
  212.04944 178.0 178
  213.01367 64.0 64
  213.52673 69.0 69
  214.02835 61.0 61
  223.04143 48.0 48
  225.01749 48.0 48
  227.0336 1000.0 999
  228.03154 159.0 159
  228.04224 93.0 93
  229.03191 48.0 48
  238.02458 53.0 53
  239.02533 58.0 58
  239.04332 64.0 64
  240.032 50.0 50
  254.03172 61.0 61
  255.0123 77.0 77
  255.02975 308.0 308
  255.04173 210.0 210
  256.43802 48.0 48
  270.07251 66.0 66
  282.01996 58.0 58
  283.02036 239.0 239
  283.03204 252.0 252
  284.01468 106.0 106
  284.02771 93.0 93
//