ACCESSION: MSBNK-RIKEN-PR307616
RECORD_TITLE: Delphinidin 3-galactoside; 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$NAME: Delphinidin 3-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₂⁺
CH$EXACT_MASS: 465.387
CH$SMILES: OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1
CH$LINK: INCHIKEY XENHPQQLDPAYIJ-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 2.634633
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 463.08765101576

PK$SPLASH: splash10-00dj-0690000000-26b2f552bc34f27a59d1
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  104.02846 172.0 172
  107.01165 141.0 141
  124.01759 516.0 515
  125.02439 281.0 281
  145.02408 141.0 141
  147.00537 641.0 640
  147.01346 141.0 141
  148.02505 188.0 188
  149.02344 219.0 219
  158.03384 141.0 141
  164.00975 203.0 203
  174.02194 141.0 141
  175.03575 188.0 188
  177.04997 195.0 195
  186.03244 148.0 148
  187.04274 148.0 148
  198.02412 156.0 156
  198.04338 180.0 180
  199.05052 211.0 211
  201.01852 297.0 297
  203.03102 305.0 305
  204.03816 391.0 391
  204.05234 141.0 141
  211.03987 141.0 141
  213.01761 180.0 180
  227.03023 336.0 336
  228.05379 156.0 156
  229.00613 172.0 172
  229.02473 148.0 148
  243.02446 750.0 749
  243.03291 219.0 219
  244.02896 156.0 156
  244.03854 156.0 156
  255.02943 328.0 328
  271.02496 156.0 156
  271.03848 1000.0 999
  272.0217 141.0 141
  272.03516 344.0 344
  299.01019 320.0 320
  299.02399 180.0 180
  300.02417 164.0 164
//