ACCESSION: MSBNK-RIKEN-PR306672
RECORD_TITLE: isorhamnetin-3-O-glucoside; 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$NAME: isorhamnetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₂
CH$EXACT_MASS: 478.406
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
CH$LINK: INCHIKEY CQLRUIIRRZYHHS-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 4.377133
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 477.10384964783

PK$SPLASH: splash10-006x-0290000000-78d7adac2c08b6d2bf58
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  107.01208 29.0 29
  108.02139 6.0 6
  109.02666 21.0 21
  115.05618 8.0 8
  119.00893 12.0 12
  122.00604 6.0 6
  127.05317 6.0 6
  129.03362 5.0 5
  131.05305 6.0 6
  132.0162 8.0 8
  133.02675 11.0 11
  135.00891 11.0 11
  138.44046 5.0 5
  140.08121 6.0 6
  143.04974 29.0 29
  145.02832 12.0 12
  146.03011 13.0 13
  147.0145 6.0 6
  148.01585 15.0 15
  148.0412 12.0 12
  151.00266 89.0 89
  152.00641 10.0 10
  153.03209 5.0 5
  153.03955 10.0 10
  155.04303 10.0 10
  155.05072 8.0 8
  157.02757 18.0 18
  159.04709 7.0 7
  161.02472 9.0 9
  164.00597 8.0 8
  164.01622 12.0 12
  169.02536 19.0 19
  171.0439 105.0 105
  172.04459 9.0 9
  173.02545 56.0 56
  175.03699 14.0 14
  178.99757 11.0 11
  182.99081 6.0 6
  183.04207 28.0 28
  184.05389 8.0 8
  185.02245 5.0 5
  185.02963 8.0 8
  187.03915 64.0 64
  188.05029 9.0 9
  189.0153 8.0 8
  197.01923 87.0 87
  198.02373 30.0 30
  199.03929 301.0 301
  200.04262 49.0 49
  201.01805 148.0 148
  201.03062 23.0 23
  201.0453 10.0 10
  202.02272 33.0 33
  202.04097 8.0 8
  203.02844 27.0 27
  203.03825 20.0 20
  208.66312 5.0 5
  211.0397 9.0 9
  211.04814 8.0 8
  213.02005 7.0 7
  214.02466 37.0 37
  215.0329 242.0 242
  216.03825 64.0 64
  219.52931 5.0 5
  225.01242 41.0 41
  225.02386 10.0 10
  226.02705 101.0 101
  227.00464 11.0 11
  227.03333 163.0 163
  228.01242 11.0 11
  228.03648 26.0 26
  229.00244 8.0 8
  229.01463 16.0 16
  240.00604 5.0 5
  241.01401 14.0 14
  242.02007 584.0 583
  243.02728 1000.0 999
  244.02136 43.0 43
  244.03445 117.0 117
  245.03368 30.0 30
  247.3264 8.0 8
  252.02542 6.0 6
  253.99779 6.0 6
  254.01344 7.0 7
  255.01559 12.0 12
  255.03792 10.0 10
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  258.04413 11.0 11
  259.05145 5.0 5
  269.33792 5.0 5
  270.01712 523.0 522
  270.79144 5.0 5
  271.02478 855.0 854
  272.02921 121.0 121
  285.03827 156.0 156
  286.03864 14.0 14
  286.05688 10.0 10
  287.05753 5.0 5
  291.06857 6.0 6
  296.88913 5.0 5
  299.01657 53.0 53
  300.0358 8.0 8
//