ACCESSION: MSBNK-RIKEN-PR303025
RECORD_TITLE: Peonidin-3-O-alpha-arabinoside; 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$NAME: Peonidin-3-O-alpha-arabinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OCC(O)C(O)C2O)C=C2C([O-])=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C21H20O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24)
CH$LINK: INCHIKEY KRUPPTWQKIEURV-UHFFFAOYSA-N

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 3.296733
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 433.1129233

PK$SPLASH: splash10-0k9i-0190000000-9a2413d3c950f20302d4
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  73.02374 16.0 16
  111.01163 10.0 10
  127.04897 11.0 11
  145.06007 11.0 11
  146.03778 23.0 23
  147.03841 11.0 11
  147.04918 10.0 10
  148.0508 23.0 23
  150.02795 28.0 28
  150.03389 22.0 22
  151.03542 12.0 12
  153.02095 9.0 9
  155.04739 9.0 9
  157.06436 14.0 14
  158.93407 14.0 14
  160.02573 19.0 19
  160.05305 20.0 20
  161.05595 18.0 18
  163.03752 48.0 48
  165.01273 83.0 83
  165.02112 48.0 48
  173.0632 41.0 41
  174.03531 50.0 50
  174.06526 17.0 17
  174.07823 11.0 11
  175.0334 31.0 31
  176.04443 10.0 10
  177.04366 24.0 24
  184.05084 30.0 30
  184.06532 19.0 19
  185.05005 40.0 40
  185.06445 26.0 26
  186.06587 24.0 24
  187.02058 11.0 11
  187.0349 12.0 12
  187.0455 36.0 36
  188.04079 24.0 24
  188.05081 61.0 61
  188.14549 14.0 14
  189.05525 15.0 15
  189.06641 15.0 15
  191.06665 11.0 11
  194.87036 18.0 18
  198.26645 9.0 9
  200.02748 11.0 11
  201.04066 99.0 99
  201.05609 348.0 348
  201.06551 66.0 66
  201.11443 16.0 16
  201.61116 11.0 11
  202.04733 97.0 97
  202.06422 291.0 291
  202.3055 13.0 13
  202.92305 21.0 21
  203.05974 61.0 61
  204.03909 32.0 32
  204.06551 15.0 15
  204.0789 24.0 24
  205.04044 16.0 16
  206.04568 14.0 14
  212.04407 36.0 36
  212.63103 14.0 14
  213.02786 18.0 18
  213.04941 110.0 110
  213.06271 59.0 59
  213.76422 11.0 11
  214.05183 17.0 17
  214.06889 15.0 15
  216.03824 44.0 44
  217.03117 20.0 20
  217.05109 16.0 16
  229.048 338.0 338
  229.46558 11.0 11
  230.02512 14.0 14
  230.03923 10.0 10
  230.05724 238.0 238
  230.67876 11.0 11
  231.05072 20.0 20
  232.06644 21.0 21
  238.87437 10.0 10
  240.03964 42.0 42
  241.01875 17.0 17
  241.04468 28.0 28
  242.06358 21.0 21
  243.00981 12.0 12
  243.0275 23.0 23
  243.03946 15.0 15
  245.08751 11.0 11
  246.67908 11.0 11
  256.99927 10.0 10
  257.04117 201.0 201
  257.05313 114.0 114
  257.06412 27.0 27
  258.02856 10.0 10
  258.05096 642.0 641
  258.10739 10.0 10
  259.04578 28.0 28
  259.06235 37.0 37
  260.05057 35.0 35
  260.07147 9.0 9
  268.02945 62.0 62
  268.04053 25.0 25
  269.04102 113.0 113
  275.22073 27.0 27
  285.0238 10.0 10
  285.03531 41.0 41
  285.04861 31.0 31
  285.08154 18.0 18
  285.09653 11.0 11
  285.14627 11.0 11
  286.04797 1000.0 999
  286.77628 9.0 9
  287.02518 32.0 32
  287.04333 87.0 87
  287.0575 61.0 61
  287.26941 18.0 18
  288.03339 14.0 14
  290.00076 9.0 9
  300.96191 16.0 16
  301.03897 23.0 23
  301.06448 77.0 77
  301.08148 138.0 138
  302.06104 28.0 28
  302.07974 20.0 20
  303.07932 17.0 17
  324.38104 11.0 11
  332.90692 17.0 17
//