ACCESSION: MSBNK-RIKEN-PR305466
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$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$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
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.19645
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 623.16175854783

PK$SPLASH: splash10-0fka-0092000000-6c294183225ab9e0f4d5
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  64.99886 6.0 6
  95.97054 5.0 5
  109.02885 5.0 5
  129.78027 5.0 5
  135.0076 16.0 16
  148.01079 7.0 7
  150.02866 7.0 7
  151.00139 27.0 27
  151.01117 6.0 6
  155.04898 6.0 6
  156.33388 7.0 7
  159.02399 7.0 7
  162.99998 5.0 5
  163.00983 12.0 12
  163.03926 5.0 5
  165.01466 6.0 6
  165.02707 10.0 10
  169.00938 6.0 6
  171.04103 13.0 13
  171.1219 9.0 9
  172.0462 6.0 6
  174.03799 7.0 7
  175.03732 8.0 8
  178.99673 9.0 9
  183.04837 18.0 18
  187.0013 7.0 7
  187.03954 18.0 18
  188.04311 7.0 7
  188.9964 9.0 9
  189.98576 8.0 8
  191.0016 28.0 28
  191.99759 12.0 12
  192.00531 6.0 6
  192.01691 6.0 6
  199.03947 47.0 47
  201.02094 19.0 19
  202.03165 15.0 15
  203.03156 23.0 23
  211.02763 7.0 7
  214.02538 5.0 5
  215.03951 13.0 13
  216.03993 19.0 19
  217.01076 5.0 5
  219.06053 8.0 8
  219.07031 6.0 6
  226.0242 15.0 15
  226.03764 6.0 6
  227.03339 82.0 82
  228.03571 14.0 14
  229.04305 6.0 6
  242.00479 8.0 8
  242.02036 40.0 40
  242.0555 6.0 6
  243.03004 380.0 380
  244.03557 120.0 120
  245.03065 26.0 26
  245.8775 6.0 6
  254.02307 27.0 27
  255.02344 169.0 169
  255.03276 140.0 140
  255.93477 8.0 8
  256.02521 38.0 38
  256.03287 82.0 82
  257.03568 19.0 19
  257.04593 41.0 41
  259.0452 7.0 7
  269.04202 5.0 5
  269.84039 6.0 6
  270.00937 17.0 17
  270.02228 29.0 29
  271.02274 1000.0 999
  271.06934 9.0 9
  272.02701 259.0 259
  272.05023 7.0 7
  272.13541 5.0 5
  273.0202 19.0 19
  273.41949 6.0 6
  274.39929 12.0 12
  285.0386 110.0 110
  285.05676 12.0 12
  286.0369 27.0 27
  286.05127 8.0 8
  287.05142 16.0 16
  287.06244 16.0 16
  287.26331 6.0 6
  299.0174 785.0 784
  300.02576 674.0 673
  300.05173 9.0 9
  301.02948 135.0 135
  301.04578 17.0 17
  302.01361 7.0 7
  302.04312 25.0 25
  309.98831 5.0 5
  314.03793 54.0 54
  314.04944 28.0 28
  315.05075 155.0 155
  315.08188 5.0 5
  316.05096 44.0 44
  391.11365 5.0 5
  586.28021 5.0 5
//