ACCESSION: MSBNK-RIKEN-PR302544
RECORD_TITLE: Eriodictyol-7-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$NAME: Eriodictyol-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.538
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: INCHIKEY OMQADRGFMLGFJF-MNPJBKLOSA-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 3.916283
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 597.1813968

PK$SPLASH: splash10-0udr-1940000000-0c174bfc8ec324c26676
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  68.54694 53.0 53
  71.00964 53.0 53
  85.027 182.0 182
  85.03181 154.0 154
  85.06178 44.0 44
  115.05214 31.0 31
  129.05481 39.0 39
  135.04179 37.0 37
  137.05725 44.0 44
  145.03516 53.0 53
  153.00383 70.0 70
  153.01971 1000.0 999
  153.9863 33.0 33
  154.02257 79.0 79
  161.0648 37.0 37
  163.03456 278.0 278
  163.04449 191.0 191
  164.04616 59.0 59
  165.01646 44.0 44
  166.02594 39.0 39
  167.05333 46.0 46
  179.00478 39.0 39
  179.02563 118.0 118
  187.03149 55.0 55
  191.03285 35.0 35
  195.026 162.0 162
  196.02855 105.0 105
  217.01744 70.0 70
  219.03854 42.0 42
  230.02101 57.0 57
  231.02295 59.0 59
  244.995 57.0 57
  245.03598 50.0 50
  245.04794 92.0 92
  255.07315 61.0 61
  259.06198 33.0 33
  271.07047 44.0 44
  272.05878 51.0 51
  287.03339 46.0 46
  287.05072 202.0 202
  287.06491 44.0 44
  288.05594 33.0 33
  288.07205 61.0 61
  289.05515 39.0 39
  289.06808 75.0 75
  290.05713 39.0 39
  290.07492 149.0 149
  430.38776 46.0 46
//