ACCESSION: MSBNK-RIKEN-PR301914
RECORD_TITLE: isorhamnetin-3-O-rutinoside; 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$NAME: isorhamnetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₆
CH$EXACT_MASS: 624.548
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-GEBJFKNCSA-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 4.1933
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 625.1763114

PK$SPLASH: splash10-014i-0129000000-ae7d526117fd217cf681
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  71.05122 73.0 73
  85.02575 27.0 27
  85.0338 54.0 54
  91.0369 10.0 10
  129.05856 11.0 11
  135.04955 20.0 20
  139.03665 20.0 20
  139.04857 14.0 14
  150.03172 16.0 16
  151.04016 12.0 12
  153.00241 11.0 11
  153.01941 30.0 30
  165.01711 23.0 23
  176.04195 11.0 11
  185.05402 10.0 10
  192.0354 16.0 16
  202.0605 28.0 28
  203.05687 14.0 14
  228.03806 33.0 33
  229.04391 36.0 36
  230.04723 20.0 20
  235.21851 9.0 9
  243.06155 18.0 18
  243.07443 12.0 12
  244.02916 14.0 14
  247.0462 9.0 9
  257.0459 38.0 38
  258.05881 9.0 9
  262.07886 11.0 11
  274.02536 13.0 13
  274.05283 85.0 85
  275.0419 9.0 9
  284.02567 22.0 22
  284.04602 14.0 14
  285.02618 10.0 10
  285.04376 86.0 86
  286.04977 17.0 17
  287.0405 23.0 23
  300.5777 11.0 11
  301.52402 16.0 16
  302.01279 26.0 26
  302.04465 228.0 228
  302.06317 21.0 21
  302.83844 15.0 15
  303.05191 24.0 24
  304.04654 19.0 19
  317.02539 14.0 14
  317.0412 61.0 61
  317.06665 1000.0 999
  318.02106 13.0 13
  318.04114 23.0 23
  318.06076 52.0 52
  318.07455 112.0 112
  318.0903 22.0 22
  319.04083 13.0 13
  319.06961 18.0 18
  319.09229 10.0 10
  320.05978 19.0 19
  329.04709 10.0 10
  385.0741 14.0 14
  409.08313 9.0 9
  425.06702 17.0 17
//