ACCESSION: MSBNK-RIKEN-PR310479
RECORD_TITLE: Acacetin-7-O-rutinoside; 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: Annotation level-1

CH$NAME: Acacetin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₄
CH$EXACT_MASS: 592.55
CH$SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3
CH$LINK: INCHIKEY YFVGIJBUXMQFOF-UHFFFAOYSA-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 5.19
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 593.18648

PK$SPLASH: splash10-000i-0090430000-ae6649f3d5c01535df46
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  71.04665 55.0 7
  82.50368 19.0 2
  85.03009 36.0 4
  111.04604 28.0 3
  114.17163 17.0 2
  129.05434 24.0 3
  129.06017 17.0 2
  162.96062 17.0 2
  163.01079 18.0 2
  167.70747 27.0 3
  174.07544 29.0 3
  188.19208 42.0 5
  200.82115 45.0 5
  201.56688 30.0 4
  212.21892 25.0 3
  216.52202 18.0 2
  242.0457 26.0 3
  242.05922 43.0 5
  242.06912 19.0 2
  261.12073 30.0 4
  282.75964 17.0 2
  284.05637 20.0 2
  284.55139 17.0 2
  284.98331 28.0 3
  285.02573 124.0 15
  285.04202 82.0 10
  285.07611 8431.0 999
  285.46948 27.0 3
  286.04236 49.0 6
  286.08304 1909.0 226
  287.07526 155.0 18
  287.08612 138.0 16
  294.61874 30.0 4
  294.81973 49.0 6
  304.30533 21.0 2
  310.4483 32.0 4
  314.81534 45.0 5
  333.82819 32.0 4
  339.88773 21.0 2
  363.24173 19.0 2
  364.78754 18.0 2
  378.34702 26.0 3
  384.29013 18.0 2
  390.198 20.0 2
  431.13034 22.0 3
  432.13831 24.0 3
  437.09683 20.0 2
  446.99802 24.0 3
  447.07162 19.0 2
  447.08957 75.0 9
  447.12622 3962.0 469
  448.0582 20.0 2
  448.10428 71.0 8
  448.1315 932.0 110
  448.17239 18.0 2
  449.13397 223.0 26
  449.15689 50.0 6
  453.61224 18.0 2
  501.93509 17.0 2
  523.74377 21.0 2
  555.17798 18.0 2
  592.65979 17.0 2
  592.83905 20.0 2
  593.18768 3693.0 438
  593.37231 17.0 2
//