ACCESSION: MSBNK-RIKEN-PR302709
RECORD_TITLE: Quercetin-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$NAME: Quercetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-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 3.864533
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 611.1606613

PK$SPLASH: splash10-0udi-0119000000-cbecc725f3f9ea4d3995
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  60.82134 16.0 16
  71.04326 11.0 11
  71.04932 21.0 21
  72.05503 12.0 12
  73.03265 11.0 11
  85.02801 59.0 59
  87.03973 16.0 16
  109.02377 9.0 9
  119.04803 21.0 21
  127.03976 19.0 19
  127.04668 8.0 8
  137.02437 53.0 53
  138.03821 15.0 15
  145.05641 18.0 18
  149.02344 25.0 25
  153.01965 18.0 18
  154.01862 11.0 11
  165.0105 12.0 12
  165.02388 13.0 13
  166.00822 9.0 9
  183.04724 14.0 14
  189.0603 15.0 15
  195.02406 32.0 32
  201.06798 16.0 16
  219.00053 9.0 9
  219.02469 25.0 25
  219.06459 13.0 13
  229.0517 9.0 9
  229.92575 11.0 11
  247.04346 9.0 9
  247.05965 10.0 10
  257.05396 37.0 37
  258.0502 15.0 15
  259.04694 21.0 21
  274.02527 15.0 15
  274.04929 28.0 28
  285.00296 14.0 14
  285.03766 39.0 39
  287.04843 8.0 8
  299.04391 10.0 10
  302.06317 15.0 15
  302.72485 10.0 10
  303.00842 13.0 13
  303.02231 34.0 34
  303.05042 1000.0 999
  303.06265 264.0 264
  304.03741 9.0 9
  304.04749 32.0 32
  304.05988 48.0 48
  305.06189 13.0 13
  305.07297 12.0 12
  313.11127 11.0 11
  315.04971 20.0 20
  316.04398 16.0 16
  355.09897 11.0 11
  371.99316 8.0 8
  381.07309 10.0 10
  397.0798 10.0 10
//