ACCESSION: MSBNK-RIKEN-PR305606
RECORD_TITLE: Luteolin-7-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$NAME: Luteolin-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY PEFNSGRTCBGNAN-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 4.068067
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$SPLASH: splash10-001i-0980000000-d47ae88c0bada2b3486f
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  63.0237 16.0 16
  83.0104 63.0 63
  83.01608 21.0 21
  92.47773 21.0 21
  105.03421 15.0 15
  107.0125 467.0 467
  117.0317 15.0 15
  120.05216 35.0 35
  121.02086 17.0 17
  121.03222 53.0 53
  121.99759 31.0 31
  129.0387 29.0 29
  132.02032 50.0 50
  132.02673 20.0 20
  133.02635 476.0 476
  133.04478 26.0 26
  134.03581 216.0 216
  134.04567 15.0 15
  135.04298 15.0 15
  136.01175 16.0 16
  137.04088 21.0 21
  139.05525 20.0 20
  143.04723 18.0 18
  145.03003 39.0 39
  145.04008 38.0 38
  145.05806 21.0 21
  145.06602 19.0 19
  147.00859 39.0 39
  148.00888 21.0 21
  149.02023 19.0 19
  149.02905 34.0 34
  149.04013 28.0 28
  149.05734 19.0 19
  149.99576 26.0 26
  151.00365 385.0 385
  152.00121 21.0 21
  160.01462 22.0 22
  161.02408 26.0 26
  163.00351 20.0 20
  167.05124 27.0 27
  169.02554 17.0 17
  171.04524 18.0 18
  172.04292 16.0 16
  172.04959 22.0 22
  173.02315 15.0 15
  173.06039 17.0 17
  174.02263 39.0 39
  174.99469 16.0 16
  175.02802 21.0 21
  175.04077 38.0 38
  176.01445 23.0 23
  177.02165 24.0 24
  183.04755 187.0 187
  184.05023 15.0 15
  185.02553 21.0 21
  185.05928 42.0 42
  186.0239 17.0 17
  186.06232 33.0 33
  187.04366 104.0 104
  188.04677 75.0 75
  188.0547 23.0 23
  189.01761 21.0 21
  190.41168 27.0 27
  195.04121 68.0 68
  197.06548 21.0 21
  198.02887 19.0 19
  198.03847 26.0 26
  199.02716 19.0 19
  199.03767 81.0 81
  199.04726 34.0 34
  200.04018 19.0 19
  200.05171 91.0 91
  201.01804 19.0 19
  211.03174 47.0 47
  211.04189 126.0 126
  212.0407 39.0 39
  212.05235 31.0 31
  213.04715 32.0 32
  214.02744 39.0 39
  215.03302 42.0 42
  217.04768 26.0 26
  217.05377 63.0 63
  218.05484 15.0 15
  222.03444 21.0 21
  226.03189 17.0 17
  226.0448 17.0 17
  227.02824 125.0 125
  227.03604 238.0 238
  228.03819 38.0 38
  228.04712 45.0 45
  239.03506 50.0 50
  240.03064 38.0 38
  243.02338 50.0 50
  243.21652 16.0 16
  254.91304 21.0 21
  255.02119 92.0 92
  255.03279 101.0 101
  256.03699 327.0 327
  257.03247 34.0 34
  258.03488 20.0 20
  283.02023 69.0 69
  284.03055 1000.0 999
  284.88971 20.0 20
  285.03824 397.0 397
  285.21564 15.0 15
  286.03543 20.0 20
  286.04648 18.0 18
  287.03452 44.0 44
  287.04614 21.0 21
  445.44009 24.0 24
//