ACCESSION: MSBNK-RIKEN-PR305631
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$SPLASH: splash10-001i-0790000000-5f2bc78da47237b804a8
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  63.32976 18.0 18
  80.02447 21.0 21
  82.24894 29.0 29
  83.01175 84.0 84
  94.00512 61.0 61
  105.03099 15.0 15
  107.00992 82.0 82
  107.01458 168.0 168
  109.03312 40.0 40
  110.03232 16.0 16
  115.01357 15.0 15
  119.01797 27.0 27
  121.02659 20.0 20
  121.03152 15.0 15
  122.00034 27.0 27
  123.04769 17.0 17
  126.05112 19.0 19
  131.61879 16.0 16
  133.02966 341.0 341
  134.03494 137.0 137
  143.0453 17.0 17
  145.03818 21.0 21
  145.06541 27.0 27
  146.04272 22.0 22
  148.01628 22.0 22
  149.01694 17.0 17
  149.02673 65.0 65
  149.99538 79.0 79
  150.02214 24.0 24
  150.02902 19.0 19
  151.00293 377.0 377
  152.01265 20.0 20
  154.04988 23.0 23
  157.06613 36.0 36
  159.0403 88.0 88
  160.01495 22.0 22
  160.0511 18.0 18
  163.00589 54.0 54
  167.05176 28.0 28
  168.0497 17.0 17
  171.04292 40.0 40
  172.0517 31.0 31
  174.02608 37.0 37
  175.03474 63.0 63
  175.04521 39.0 39
  176.04396 27.0 27
  176.05031 29.0 29
  177.01068 39.0 39
  177.0295 19.0 19
  182.03641 27.0 27
  183.04575 134.0 134
  184.04977 58.0 58
  185.0307 33.0 33
  186.02356 19.0 19
  186.03314 17.0 17
  187.03885 22.0 22
  188.05157 32.0 32
  189.05025 28.0 28
  191.72223 20.0 20
  193.03105 25.0 25
  195.0466 63.0 63
  196.05029 19.0 19
  197.06079 27.0 27
  199.03166 41.0 41
  199.03925 50.0 50
  199.05197 21.0 21
  200.04973 95.0 95
  201.00726 20.0 20
  201.02103 15.0 15
  210.02292 18.0 18
  211.03339 69.0 69
  211.0433 181.0 181
  212.04292 41.0 41
  212.2251 17.0 17
  214.06528 36.0 36
  215.03207 17.0 17
  216.03938 20.0 20
  217.04674 68.0 68
  226.02286 19.0 19
  226.05048 17.0 17
  227.02374 46.0 46
  227.03563 208.0 208
  227.04834 49.0 49
  228.03351 41.0 41
  228.04547 35.0 35
  229.05101 21.0 21
  237.02066 18.0 18
  239.03442 124.0 124
  239.0481 34.0 34
  240.04796 21.0 21
  241.05867 24.0 24
  243.02211 23.0 23
  250.02271 19.0 19
  254.02321 15.0 15
  255.00186 15.0 15
  255.03224 120.0 120
  256.02121 60.0 60
  256.03711 137.0 137
  257.056 17.0 17
  266.02441 18.0 18
  266.86066 16.0 16
  267.02753 16.0 16
  283.00818 20.0 20
  283.02612 95.0 95
  284.03232 1000.0 999
  285.03275 384.0 384
  286.0416 102.0 102
//