ACCESSION: MSBNK-RIKEN-PR309258
RECORD_TITLE: Flavonol base + 4O, O-Hex, O-MalonylHex; 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-3

CH$NAME: Flavonol base + 4O, O-Hex, O-MalonylHex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₀H₃₂O₂₀
CH$EXACT_MASS: 712.566
CH$SMILES: O=C(O)CC(=O)OCC5OC(OC=3C(=O)C=4C(O)=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=4(OC=3(C=2C=CC(O)=C(O)C=2)))C(O)C(O)C5(O)
CH$IUPAC: InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)
CH$LINK: INCHIKEY ZLQYEKDHCDLAGO-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.1
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 711.1402

PK$SPLASH: splash10-014i-0012219200-7bbc77b4f934db45ca79
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  189.91426 37.0 42
  209.04428 39.0 44
  271.01785 55.0 63
  299.01837 109.0 124
  300.02017 20.0 23
  301.03543 59.0 67
  301.04456 76.0 86
  302.04248 26.0 30
  313.04153 18.0 20
  327.32129 19.0 22
  344.05783 21.0 24
  355.07126 26.0 30
  379.75693 18.0 20
  405.12967 21.0 24
  423.05853 18.0 20
  461.93097 18.0 20
  462.07797 182.0 207
  462.0979 36.0 41
  463.0694 63.0 72
  463.10406 20.0 23
  466.43481 18.0 20
  504.13101 22.0 25
  505.09369 83.0 94
  506.01929 27.0 31
  507.12024 19.0 22
  527.21887 20.0 23
  625.14136 18.0 20
  627.14172 20.0 23
  667.15002 878.0 999
  668.12421 45.0 51
  668.16095 104.0 118
  668.18958 19.0 22
  669.16479 20.0 23
  669.18237 20.0 23
  670.15002 21.0 24
  711.1413 305.0 347
//