ACCESSION: MSBNK-RIKEN-PR306519
RECORD_TITLE: Apigenin-6-C-glucoside-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$NAME: Apigenin-6-C-glucoside-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2
CH$LINK: INCHIKEY HGUVPEBGCAVWID-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 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 3.531483
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 593.15119384783

PK$SPLASH: splash10-03di-0039210000-778ae725a9d7d34f23ec
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  217.01051 5.0 5
  249.37004 5.0 5
  268.03165 7.0 7
  269.04651 18.0 18
  281.04483 9.0 9
  282.04443 42.0 42
  282.05667 74.0 74
  283.06018 73.0 73
  284.03445 5.0 5
  284.06409 5.0 5
  293.04391 9.0 9
  296.0618 5.0 5
  297.03891 294.0 294
  298.04425 72.0 72
  299.0441 8.0 8
  309.04419 9.0 9
  310.05081 12.0 12
  311.05515 1000.0 999
  311.08759 7.0 7
  312.05847 196.0 196
  313.05328 7.0 7
  313.06976 13.0 13
  323.05627 13.0 13
  335.05292 5.0 5
  341.06061 98.0 98
  341.0723 47.0 47
  342.05762 5.0 5
  342.08289 7.0 7
  343.07709 7.0 7
  353.06024 15.0 15
  353.07184 12.0 12
  355.04529 9.0 9
  365.07507 9.0 9
  383.06628 6.0 6
  383.08652 9.0 9
  384.0824 9.0 9
  413.08084 14.0 14
  430.08954 35.0 35
  431.09528 165.0 165
  431.12256 6.0 6
  432.08786 9.0 9
  432.10767 5.0 5
  432.11954 6.0 6
  433.10757 9.0 9
  473.10806 95.0 95
  474.11102 32.0 32
  475.11261 6.0 6
  503.12329 15.0 15
  593.14868 270.0 270
//