ACCESSION: MSBNK-RIKEN-PR302480
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$SPLASH: splash10-000i-1392610000-4527abb0adfc290daf46
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  85.02625 109.0 109
  85.0322 145.0 145
  129.01376 35.0 35
  129.04861 60.0 60
  129.0533 163.0 163
  129.12042 26.0 26
  135.03723 39.0 39
  145.03093 31.0 31
  147.06187 57.0 57
  148.07217 43.0 43
  153.01291 24.0 24
  153.0228 98.0 98
  163.02687 42.0 42
  163.0417 134.0 134
  165.02554 35.0 35
  195.02917 101.0 101
  203.03229 42.0 42
  219.02594 37.0 37
  219.03854 26.0 26
  245.03232 33.0 33
  253.04523 29.0 29
  262.04736 24.0 24
  263.04691 171.0 171
  263.06473 43.0 43
  272.21286 22.0 22
  281.04202 24.0 24
  287.05765 39.0 39
  289.03442 26.0 26
  289.06827 1000.0 999
  289.08087 423.0 423
  290.06183 28.0 28
  290.06952 84.0 84
  290.0892 50.0 50
  291.05414 40.0 40
  301.04828 42.0 42
  301.0625 31.0 31
  331.07281 32.0 32
  331.0874 154.0 154
  332.07047 22.0 22
  348.07187 35.0 35
  353.07327 27.0 27
  355.02155 21.0 21
  355.05353 26.0 26
  355.10089 34.0 34
  381.07651 22.0 22
  381.10355 31.0 31
  388.97363 27.0 27
  397.09906 22.0 22
  398.62851 21.0 21
  399.09875 23.0 23
  399.12115 32.0 32
  400.10559 32.0 32
  401.10541 22.0 22
  417.02457 42.0 42
  417.11423 81.0 81
  418.11142 46.0 46
  419.11176 23.0 23
  425.1113 33.0 33
  433.11862 55.0 55
  434.09003 35.0 35
  434.10782 35.0 35
  435.09384 44.0 44
  435.11639 144.0 144
  435.13647 227.0 227
  436.13318 120.0 120
  436.14737 94.0 94
  450.10785 67.0 67
  451.12231 271.0 271
  452.1181 54.0 54
  452.1326 26.0 26
  460.14526 28.0 28
  475.09726 23.0 23
  475.14307 32.0 32
  476.10577 21.0 21
  476.12622 29.0 29
  476.14398 39.0 39
  479.1315 34.0 34
  595.09436 38.0 38
  595.1532 31.0 31
  596.15265 22.0 22
  597.13416 24.0 24
  597.1709 210.0 210
  597.19592 92.0 92
  597.22369 23.0 23
//