ACCESSION: MSBNK-RIKEN-PR301972
RECORD_TITLE: Luteolin-6-C-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$NAME: Luteolin-6-C-glucoside
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-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 3.591883
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 449.1078379

PK$SPLASH: splash10-002b-0049000000-679a6aae3917a0590c30
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  97.03078 5.0 5
  119.99698 5.0 5
  137.0211 9.0 9
  149.02684 7.0 7
  177.02293 7.0 7
  187.0338 9.0 9
  205.1187 6.0 6
  247.28879 6.0 6
  258.08386 6.0 6
  269.00793 6.0 6
  271.00919 6.0 6
  283.06207 35.0 35
  285.07312 5.0 5
  286.03979 10.0 10
  286.0491 8.0 8
  287.0484 16.0 16
  287.06009 54.0 54
  288.05835 17.0 17
  292.08334 7.0 7
  297.05121 10.0 10
  297.07208 52.0 52
  298.03357 6.0 6
  298.05145 8.0 8
  298.08337 11.0 11
  299.02655 22.0 22
  299.05591 1000.0 999
  299.95255 5.0 5
  300.03455 14.0 14
  300.05807 160.0 160
  301.05118 7.0 7
  301.06693 25.0 25
  301.07779 15.0 15
  310.05658 5.0 5
  311.05719 55.0 55
  311.08603 6.0 6
  312.04895 8.0 8
  312.05896 10.0 10
  312.07944 19.0 19
  313.0108 10.0 10
  313.03146 12.0 12
  313.08032 13.0 13
  321.06918 20.0 20
  321.08594 14.0 14
  322.08008 9.0 9
  323.06033 18.0 18
  324.06952 13.0 13
  325.0311 12.0 12
  325.04321 22.0 22
  325.06921 256.0 256
  326.04962 31.0 31
  326.07492 50.0 50
  327.0488 9.0 9
  328.06686 8.0 8
  328.99432 6.0 6
  329.03125 8.0 8
  329.06949 555.0 554
  330.04562 14.0 14
  330.0668 157.0 157
  331.06119 7.0 7
  331.07233 6.0 6
  337.04184 8.0 8
  337.07404 28.0 28
  337.08859 6.0 6
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  338.08029 7.0 7
  339.02762 16.0 16
  339.04666 8.0 8
  339.08505 229.0 229
  340.0643 6.0 6
  340.08286 15.0 15
  340.099 24.0 24
  341.0766 9.0 9
  341.09174 6.0 6
  342.08615 5.0 5
  344.065 5.0 5
  349.05844 16.0 16
  349.07245 45.0 45
  350.08347 15.0 15
  351.04514 7.0 7
  352.9996 5.0 5
  353.03854 15.0 15
  353.06403 246.0 246
  354.01559 6.0 6
  354.05722 15.0 15
  354.07056 67.0 67
  354.0939 5.0 5
  355.07803 8.0 8
  365.06091 78.0 78
  365.07565 63.0 63
  366.06787 22.0 22
  366.08411 10.0 10
  367.07443 18.0 18
  377.05228 36.0 36
  377.0686 123.0 123
  378.06583 7.0 7
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  383.02484 8.0 8
  395.00845 6.0 6
  395.05664 12.0 12
  395.07874 63.0 63
  396.06842 8.0 8
  396.08298 21.0 21
  396.09756 7.0 7
  413.06906 7.0 7
  413.08862 10.0 10
//