ACCESSION: MSBNK-RIKEN-PR305765
RECORD_TITLE: Luteolin-4'-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$NAME: Luteolin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY UHNXUSWGOJMEFO-QNDFHXLGSA-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 4.467
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 447.09328504783

PK$SPLASH: splash10-001i-0920000000-7c4e5ecf177082671fef
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  63.01703 8.0 8
  63.02186 14.0 14
  64.99992 8.0 8
  65.03614 9.0 9
  77.03863 16.0 16
  83.01417 63.0 63
  83.01937 16.0 16
  85.91071 9.0 9
  95.01266 11.0 11
  103.82845 8.0 8
  105.03529 8.0 8
  107.01258 126.0 126
  116.05737 12.0 12
  121.0246 43.0 43
  127.05248 8.0 8
  127.0635 13.0 13
  132.02014 20.0 20
  133.02721 1000.0 999
  134.03 58.0 58
  136.03247 14.0 14
  142.03886 10.0 10
  143.04681 33.0 33
  143.05614 8.0 8
  145.02962 15.0 15
  147.04463 11.0 11
  149.0219 112.0 112
  149.03304 29.0 29
  149.06314 8.0 8
  150.02956 30.0 30
  151.00386 310.0 310
  151.04892 8.0 8
  152.00189 18.0 18
  153.00099 12.0 12
  153.03593 11.0 11
  161.01938 10.0 10
  161.05627 11.0 11
  167.05203 9.0 9
  169.05699 11.0 11
  169.06357 10.0 10
  171.03439 13.0 13
  171.04544 18.0 18
  172.26703 10.0 10
  173.02596 14.0 14
  173.06207 34.0 34
  174.01988 11.0 11
  175.03902 230.0 230
  176.03548 22.0 22
  183.04051 7.0 7
  187.03549 10.0 10
  188.04001 22.0 22
  197.02971 12.0 12
  197.06149 24.0 24
  198.03531 60.0 60
  199.03101 28.0 28
  199.04167 111.0 111
  200.00711 12.0 12
  200.05051 9.0 9
  201.01779 60.0 60
  201.04535 8.0 8
  202.0173 24.0 24
  211.02969 11.0 11
  211.03838 9.0 9
  211.63112 8.0 8
  212.04564 17.0 17
  213.14015 8.0 8
  214.02513 22.0 22
  215.03088 33.0 33
  217.04697 88.0 88
  217.05907 18.0 18
  227.03568 8.0 8
  229.052 7.0 7
  230.05293 9.0 9
  239.01962 9.0 9
  239.0329 10.0 10
  240.03447 11.0 11
  241.04881 7.0 7
  243.01106 9.0 9
  243.02872 16.0 16
  243.04124 8.0 8
  245.02684 8.0 8
  256.03177 17.0 17
  256.0401 13.0 13
  267.02988 23.0 23
  268.03586 20.0 20
  285.04041 301.0 301
  286.02637 10.0 10
  286.04526 37.0 37
  287.02972 9.0 9
//