ACCESSION: MSBNK-RIKEN-PR303884
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$SPLASH: splash10-0uxr-0195000000-e389c465852b26fbe6c1
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  81.03384 18.0 18
  85.02776 11.0 11
  91.06053 6.0 6
  120.05508 7.0 7
  126.02567 22.0 22
  134.03772 17.0 17
  135.03793 6.0 6
  138.03888 10.0 10
  140.04523 7.0 7
  147.04799 7.0 7
  148.05907 6.0 6
  149.02995 7.0 7
  149.05865 7.0 7
  150.02673 14.0 14
  152.00262 13.0 13
  152.01146 10.0 10
  159.08786 7.0 7
  161.05286 7.0 7
  161.06317 8.0 8
  162.0309 15.0 15
  163.03738 18.0 18
  164.04301 8.0 8
  165.01363 17.0 17
  165.02835 7.0 7
  165.05379 6.0 6
  165.08615 6.0 6
  166.02339 15.0 15
  166.58826 7.0 7
  172.05176 6.0 6
  173.05107 6.0 6
  174.0591 9.0 9
  175.03473 7.0 7
  177.0139 8.0 8
  177.04237 10.0 10
  178.02754 7.0 7
  183.04456 7.0 7
  187.07518 7.0 7
  189.02132 7.0 7
  189.0528 18.0 18
  190.0222 15.0 15
  190.05585 16.0 16
  190.06485 53.0 53
  191.02998 35.0 35
  191.03726 41.0 41
  191.0538 6.0 6
  191.06206 8.0 8
  192.02052 7.0 7
  192.04022 32.0 32
  192.05074 6.0 6
  193.04424 7.0 7
  196.61633 7.0 7
  199.0274 6.0 6
  200.03838 29.0 29
  200.04755 34.0 34
  201.05026 14.0 14
  201.06267 18.0 18
  202.0047 7.0 7
  202.02208 6.0 6
  203.03427 276.0 276
  204.03963 46.0 46
  204.11095 6.0 6
  205.01964 7.0 7
  205.04262 8.0 8
  205.81657 6.0 6
  215.03505 8.0 8
  216.00159 9.0 9
  216.0369 8.0 8
  217.0242 8.0 8
  217.04686 212.0 212
  217.06335 19.0 19
  217.99997 8.0 8
  218.01613 7.0 7
  218.02956 33.0 33
  218.05727 128.0 128
  219.05913 17.0 17
  220.01253 7.0 7
  220.06194 7.0 7
  221.26114 6.0 6
  224.57906 8.0 8
  227.95235 7.0 7
  228.04033 147.0 147
  229.00398 6.0 6
  229.02263 6.0 6
  229.04936 120.0 120
  230.04097 13.0 13
  230.05223 12.0 12
  231.03407 8.0 8
  231.06813 6.0 6
  231.99968 8.0 8
  232.0305 6.0 6
  232.06459 10.0 10
  232.08325 6.0 6
  233.65077 10.0 10
  233.97301 8.0 8
  236.9939 7.0 7
  240.05403 6.0 6
  243.07477 6.0 6
  245.0174 6.0 6
  245.04179 250.0 250
  245.05058 149.0 149
  246.05153 97.0 97
  246.09009 6.0 6
  246.37503 7.0 7
  247.03056 6.0 6
  247.04764 7.0 7
  247.05981 6.0 6
  247.17453 6.0 6
  255.02148 6.0 6
  256.02658 13.0 13
  256.04205 6.0 6
  257.03519 9.0 9
  257.04971 53.0 53
  258.05023 13.0 13
  258.06094 12.0 12
  259.06445 7.0 7
  259.92126 6.0 6
  263.34708 6.0 6
  269.16342 6.0 6
  270.05051 8.0 8
  272.97107 10.0 10
  273.0354 68.0 68
  273.05371 15.0 15
  273.95203 6.0 6
  274.00949 7.0 7
  274.04828 482.0 482
  274.07623 6.0 6
  274.10516 6.0 6
  275.05029 114.0 114
  275.08853 6.0 6
  275.27075 6.0 6
  275.48819 8.0 8
  276.0386 6.0 6
  276.06113 15.0 15
  276.07623 7.0 7
  276.61951 9.0 9
  277.69946 6.0 6
  284.01617 11.0 11
  284.0285 26.0 26
  284.03952 17.0 17
  285.034 29.0 29
  285.05298 6.0 6
  287.05292 16.0 16
  288.57025 6.0 6
  291.95898 6.0 6
  299.047 7.0 7
  301.0354 13.0 13
  301.98422 6.0 6
  302.01389 37.0 37
  302.04135 1000.0 999
  302.74152 8.0 8
  303.01599 6.0 6
  303.03177 23.0 23
  303.04843 142.0 142
  304.0152 6.0 6
  304.0358 7.0 7
  304.06088 50.0 50
  305.05005 6.0 6
  307.23868 9.0 9
  309.51221 6.0 6
  314.99405 7.0 7
  315.07019 6.0 6
  317.06512 400.0 400
  317.10214 7.0 7
  318.06213 49.0 49
  318.0784 35.0 35
  319.08017 29.0 29
  319.09644 7.0 7
  320.09073 7.0 7
  367.61951 8.0 8
//