ACCESSION: MSBNK-RIKEN-PR303868
RECORD_TITLE: Petunidin 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$NAME: Petunidin 3-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₂⁺
CH$EXACT_MASS: 479.414
CH$SMILES: COC1=CC(=CC(O)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
CH$LINK: INCHIKEY CCQDWIRWKWIUKK-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 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 2.889417
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 479.117854

PK$SPLASH: splash10-0uxr-0295000000-862f34438135d8e575c0
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  91.05799 9.0 9
  120.01825 7.0 7
  121.02605 8.0 8
  123.04328 13.0 13
  125.19851 7.0 7
  126.03373 18.0 18
  131.05363 6.0 6
  132.05621 9.0 9
  133.02884 5.0 5
  135.04114 11.0 11
  138.03015 7.0 7
  143.0432 6.0 6
  147.04082 13.0 13
  147.04762 18.0 18
  150.02788 11.0 11
  150.03371 12.0 12
  151.02959 7.0 7
  151.03735 6.0 6
  161.05838 6.0 6
  162.0305 6.0 6
  162.04156 10.0 10
  162.06606 12.0 12
  163.04416 24.0 24
  164.04396 17.0 17
  164.05164 8.0 8
  165.02005 30.0 30
  165.05783 7.0 7
  167.033 12.0 12
  172.04701 8.0 8
  173.02463 6.0 6
  175.03227 9.0 9
  175.0417 12.0 12
  176.03352 7.0 7
  176.04071 12.0 12
  176.05443 13.0 13
  183.03857 7.0 7
  187.04155 13.0 13
  189.05029 57.0 57
  189.06306 11.0 11
  190.02855 6.0 6
  190.0365 6.0 6
  190.058 19.0 19
  190.06503 23.0 23
  191.02695 17.0 17
  191.05058 8.0 8
  192.02348 6.0 6
  192.04079 58.0 58
  193.04413 6.0 6
  199.00084 6.0 6
  200.02515 14.0 14
  200.0484 76.0 76
  201.04871 11.0 11
  201.05997 33.0 33
  201.2336 6.0 6
  202.05743 13.0 13
  203.00096 6.0 6
  203.02235 18.0 18
  203.03514 176.0 176
  203.06587 6.0 6
  203.13434 5.0 5
  204.00822 6.0 6
  204.03212 31.0 31
  204.04593 16.0 16
  212.04964 5.0 5
  216.04333 5.0 5
  216.98579 8.0 8
  217.04965 319.0 319
  217.34705 7.0 7
  218.01727 29.0 29
  218.03229 10.0 10
  218.05234 66.0 66
  218.06696 38.0 38
  219.02708 7.0 7
  219.04698 7.0 7
  227.03848 6.0 6
  228.04115 103.0 103
  228.05234 18.0 18
  228.82419 5.0 5
  229.03949 37.0 37
  229.05103 108.0 108
  230.04008 8.0 8
  231.02086 5.0 5
  231.03265 5.0 5
  232.03777 13.0 13
  243.05826 8.0 8
  243.82141 5.0 5
  244.61398 6.0 6
  245.03777 89.0 89
  245.04735 222.0 222
  246.01909 5.0 5
  246.05211 154.0 154
  247.04979 9.0 9
  247.05963 19.0 19
  247.29095 7.0 7
  251.1002 6.0 6
  255.02455 11.0 11
  255.62987 5.0 5
  256.03906 27.0 27
  257.01895 6.0 6
  257.03879 7.0 7
  258.03751 6.0 6
  258.05682 15.0 15
  260.03629 8.0 8
  262.87195 6.0 6
  269.04373 19.0 19
  273.03958 75.0 75
  273.9967 12.0 12
  274.01489 13.0 13
  274.04935 609.0 608
  275.0397 19.0 19
  275.05704 55.0 55
  275.21463 7.0 7
  283.61783 5.0 5
  285.04025 20.0 20
  285.05551 9.0 9
  288.8895 7.0 7
  301.01004 5.0 5
  301.03232 5.0 5
  302.0029 18.0 18
  302.04202 1000.0 999
  303.01746 6.0 6
  303.04193 120.0 120
  303.06091 48.0 48
  303.10486 6.0 6
  304.04324 5.0 5
  304.05685 6.0 6
  317.04254 26.0 26
  317.06894 342.0 342
  317.09955 6.0 6
  317.66592 5.0 5
  318.05701 46.0 46
  318.07184 45.0 45
  318.09552 8.0 8
  319.0694 18.0 18
  413.94412 6.0 6
//