ACCESSION: MSBNK-RIKEN-PR303103
RECORD_TITLE: Petunidin-3-O-beta-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$NAME: Petunidin-3-O-beta-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₂⁺
CH$EXACT_MASS: 479.414
CH$SMILES: COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$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/t16-,18-,19+,20-,22-/m1/s1
CH$LINK: INCHIKEY CCQDWIRWKWIUKK-QKYBYQKWSA-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 3.212583
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$SPLASH: splash10-0udi-0492000000-ecfcdefc7a4883ab9490
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  55.29035 20.0 20
  92.0254 102.0 102
  92.03431 30.0 30
  93.02962 21.0 21
  109.03121 30.0 30
  120.02368 31.0 31
  121.0205 21.0 21
  121.0311 51.0 51
  124.01456 16.0 16
  126.03342 27.0 27
  131.05737 13.0 13
  133.06131 20.0 20
  136.00974 24.0 24
  137.02174 23.0 23
  137.05806 20.0 20
  138.02283 24.0 24
  139.03601 41.0 41
  140.87665 20.0 20
  150.0291 22.0 22
  151.01286 21.0 21
  151.03435 107.0 107
  152.07892 17.0 17
  152.9729 18.0 18
  152.99915 76.0 76
  153.0183 1000.0 999
  153.15753 22.0 22
  154.02545 48.0 48
  154.11383 13.0 13
  157.08334 28.0 28
  161.06435 24.0 24
  163.03891 28.0 28
  165.01111 20.0 20
  169.50868 20.0 20
  173.0585 14.0 14
  173.08632 16.0 16
  175.07182 16.0 16
  176.00569 17.0 17
  177.05383 16.0 16
  178.05183 20.0 20
  179.02928 30.0 30
  184.04852 26.0 26
  189.01782 28.0 28
  190.03241 18.0 18
  190.05507 17.0 17
  193.01849 20.0 20
  200.04536 16.0 16
  201.00533 31.0 31
  201.05658 79.0 79
  201.06877 26.0 26
  202.05373 14.0 14
  203.03137 17.0 17
  203.04074 42.0 42
  206.02211 13.0 13
  211.03084 39.0 39
  213.0528 14.0 14
  215.04057 14.0 14
  217.03572 19.0 19
  217.05162 194.0 194
  218.04897 90.0 90
  218.0629 38.0 38
  219.02649 17.0 17
  219.0425 26.0 26
  219.07172 28.0 28
  220.50674 39.0 39
  225.03897 16.0 16
  225.05667 19.0 19
  228.03603 144.0 144
  228.04539 108.0 108
  228.05647 41.0 41
  228.07614 24.0 24
  229.04681 496.0 496
  230.02057 16.0 16
  230.03644 20.0 20
  230.04846 49.0 49
  231.00153 14.0 14
  231.01886 65.0 65
  231.04161 68.0 68
  231.0524 24.0 24
  232.04877 17.0 17
  233.05254 14.0 14
  236.44867 13.0 13
  240.51286 40.0 40
  243.03632 14.0 14
  243.06729 26.0 26
  243.64937 23.0 23
  244.02873 21.0 21
  245.0238 13.0 13
  245.04486 154.0 154
  245.06221 54.0 54
  246.03374 40.0 40
  246.04865 159.0 159
  246.05785 112.0 112
  247.02946 14.0 14
  247.05487 18.0 18
  247.06384 20.0 20
  247.21478 23.0 23
  256.02164 17.0 17
  257.03796 216.0 216
  257.05194 109.0 109
  258.04568 14.0 14
  259.0264 19.0 19
  259.0347 20.0 20
  259.04916 35.0 35
  260.04147 33.0 33
  261.03424 35.0 35
  273.01901 46.0 46
  273.04062 173.0 173
  273.06058 37.0 37
  273.81104 16.0 16
  274.00537 25.0 25
  274.04855 429.0 429
  274.06433 50.0 50
  275.03201 45.0 45
  275.04483 16.0 16
  275.0708 14.0 14
  284.02179 23.0 23
  284.04208 13.0 13
  284.99448 17.0 17
  285.03317 241.0 241
  285.04932 57.0 57
  286.03351 41.0 41
  286.06042 17.0 17
  286.99915 21.0 21
  288.06656 13.0 13
  288.07593 24.0 24
  289.07095 25.0 25
  300.12741 31.0 31
  301.03156 28.0 28
  301.98489 39.0 39
  302.03238 193.0 193
  302.04828 476.0 476
  302.76443 25.0 25
  303.03687 20.0 20
  303.04834 28.0 28
  305.06036 18.0 18
  314.04214 18.0 18
  316.99286 21.0 21
  317.02661 22.0 22
  317.04135 39.0 39
  317.05774 203.0 203
  317.07303 192.0 192
  317.09235 29.0 29
  318.05124 13.0 13
  318.07272 20.0 20
  319.05582 16.0 16
//