ACCESSION: MSBNK-RIKEN-PR302227
RECORD_TITLE: Cyanidin-3-O-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$NAME: Cyanidin-3-O-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.388
CH$SMILES: OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
CH$LINK: INCHIKEY RKWHWFONKJEUEF-WVXKDWSHSA-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 POSITIVE
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 2.852133
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 449.1072893

PK$SPLASH: splash10-000i-0690000000-7b79d7e5ea30ad82d507
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  55.01971 14.0 14
  65.03724 8.0 8
  68.99177 12.0 12
  107.0127 18.0 18
  109.01009 8.0 8
  109.03041 47.0 47
  111.01189 12.0 12
  113.85249 7.0 7
  114.59578 8.0 8
  115.05193 9.0 9
  116.05962 25.0 25
  119.05102 33.0 33
  121.00143 8.0 8
  121.02513 24.0 24
  121.03416 31.0 31
  122.04222 11.0 11
  123.03224 10.0 10
  123.04002 32.0 32
  129.06932 14.0 14
  131.05042 8.0 8
  137.02348 202.0 202
  139.02917 8.0 8
  139.05315 9.0 9
  141.07057 10.0 10
  143.04199 15.0 15
  143.05109 23.0 23
  145.06619 18.0 18
  146.3862 8.0 8
  148.04889 12.0 12
  149.01865 15.0 15
  149.05788 24.0 24
  150.0318 22.0 22
  157.05652 6.0 6
  157.06602 38.0 38
  157.08682 8.0 8
  158.06667 19.0 19
  158.36684 14.0 14
  160.05 8.0 8
  161.02565 7.0 7
  161.0567 31.0 31
  163.03838 10.0 10
  163.07225 9.0 9
  164.07724 9.0 9
  165.01952 18.0 18
  167.04033 11.0 11
  168.05055 13.0 13
  171.04251 46.0 46
  172.04816 35.0 35
  173.06514 12.0 12
  175.03874 26.0 26
  175.07718 16.0 16
  179.02937 7.0 7
  179.04091 17.0 17
  179.27654 10.0 10
  185.04678 8.0 8
  185.05934 64.0 64
  185.06914 12.0 12
  189.05589 38.0 38
  196.33763 15.0 15
  197.04878 8.0 8
  199.0383 41.0 41
  203.07399 15.0 15
  213.05397 175.0 175
  213.06526 34.0 34
  214.05849 25.0 25
  216.03322 18.0 18
  216.045 44.0 44
  216.94531 10.0 10
  230.06499 15.0 15
  231.05316 20.0 20
  231.07185 16.0 16
  231.08846 7.0 7
  231.21266 7.0 7
  232.41754 7.0 7
  233.76781 8.0 8
  240.04169 8.0 8
  241.04755 62.0 62
  241.06734 28.0 28
  242.037 11.0 11
  243.05083 7.0 7
  258.06064 11.0 11
  269.04999 10.0 10
  270.04568 7.0 7
  286.59518 7.0 7
  287.01279 9.0 9
  287.05411 1000.0 999
  287.14398 16.0 16
  287.15891 23.0 23
  287.3324 10.0 10
  288.05414 119.0 119
  288.06976 20.0 20
  289.05295 7.0 7
  289.06973 17.0 17
//