ACCESSION: MSBNK-RIKEN-PR305738
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$SPLASH: splash10-001i-0920000000-e3360417acf9d112024a
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  63.02468 19.0 19
  63.99286 5.0 5
  65.00014 6.0 6
  65.00623 5.0 5
  70.777 7.0 7
  77.0392 6.0 6
  83.01256 22.0 22
  105.03596 43.0 43
  106.03565 13.0 13
  107.01199 128.0 128
  108.01697 33.0 33
  113.03842 6.0 6
  115.05753 13.0 13
  117.0146 6.0 6
  121.02799 47.0 47
  124.0116 8.0 8
  125.04233 8.0 8
  129.03633 9.0 9
  129.07823 6.0 6
  130.03488 8.0 8
  131.01056 24.0 24
  132.01898 14.0 14
  132.04884 6.0 6
  132.99405 9.0 9
  133.02837 1000.0 999
  134.03346 27.0 27
  141.07022 6.0 6
  143.04781 15.0 15
  144.72179 6.0 6
  145.02399 13.0 13
  145.03162 19.0 19
  147.04417 40.0 40
  148.01663 8.0 8
  148.04932 7.0 7
  149.02129 94.0 94
  150.02072 8.0 8
  150.02946 11.0 11
  151.00258 220.0 220
  152.00656 23.0 23
  152.246 6.0 6
  153.00845 6.0 6
  157.0271 6.0 6
  157.06152 14.0 14
  159.06459 7.0 7
  168.04874 8.0 8
  169.03242 7.0 7
  171.03831 6.0 6
  171.04666 19.0 19
  173.02365 16.0 16
  173.0508 7.0 7
  173.08061 6.0 6
  174.02513 6.0 6
  174.99617 8.0 8
  175.01088 9.0 9
  175.02887 21.0 21
  175.0405 165.0 165
  176.00774 8.0 8
  179.05428 5.0 5
  185.06044 13.0 13
  189.05318 19.0 19
  196.05626 16.0 16
  198.03065 6.0 6
  198.03862 5.0 5
  198.06192 6.0 6
  199.03842 101.0 101
  200.03276 6.0 6
  200.0444 7.0 7
  200.05937 10.0 10
  201.01141 23.0 23
  201.02155 85.0 85
  202.02904 15.0 15
  211.03717 17.0 17
  211.04919 6.0 6
  212.05089 19.0 19
  213.04939 24.0 24
  213.058 15.0 15
  215.0323 11.0 11
  215.04416 9.0 9
  217.04103 22.0 22
  217.0555 12.0 12
  223.04027 19.0 19
  224.04395 6.0 6
  225.01169 6.0 6
  229.04762 12.0 12
  240.04445 5.0 5
  241.04573 8.0 8
  243.02084 12.0 12
  243.03609 6.0 6
  244.04308 8.0 8
  247.18651 5.0 5
  256.04105 9.0 9
  257.03967 6.0 6
  257.05069 14.0 14
  258.03748 6.0 6
  258.04898 6.0 6
  261.14227 8.0 8
  267.03494 17.0 17
  284.02408 6.0 6
  285.03894 146.0 146
  286.03119 11.0 11
  286.04648 49.0 49
//