ACCESSION: MSBNK-RIKEN-PR306500
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$SPLASH: splash10-03di-0049220000-5cea453aa47862c36aab
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  191.03654 12.0 12
  259.01575 6.0 6
  268.03656 10.0 10
  269.04337 35.0 35
  270.04828 6.0 6
  281.03934 6.0 6
  281.05124 6.0 6
  282.05145 87.0 87
  283.05652 67.0 67
  283.0679 19.0 19
  284.05536 15.0 15
  293.03967 12.0 12
  296.03387 5.0 5
  297.03979 350.0 350
  298.04218 63.0 63
  299.05075 18.0 18
  309.03302 5.0 5
  310.04266 9.0 9
  311.0549 1000.0 999
  312.05887 132.0 132
  313.05911 34.0 34
  323.04666 23.0 23
  325.07523 12.0 12
  335.0546 6.0 6
  339.04227 7.0 7
  340.05981 6.0 6
  341.06479 112.0 112
  342.06155 11.0 11
  353.05997 18.0 18
  353.0752 11.0 11
  365.06921 6.0 6
  395.08398 6.0 6
  413.10211 6.0 6
  414.08426 7.0 7
  430.08051 10.0 10
  431.09924 136.0 136
  432.10352 34.0 34
  433.10406 5.0 5
  473.08713 10.0 10
  473.11292 99.0 99
  474.10977 19.0 19
  593.15204 316.0 316
//