ACCESSION: MSBNK-RIKEN-PR309260
RECORD_TITLE: Flavonol base + 3O, O-Hex, O-Hex+C6H9O4; 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$NAME: Flavonol base + 3O, O-Hex, O-Hex+C6H9O4
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₃H₃₈O₂₀
CH$EXACT_MASS: 754.647
CH$SMILES: O=C(O)CC(O)(C)CC(=O)OCC5OC(OC=3C(=O)C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC=3(C2=CC=C(O)C=C2)))C(O)C(O)C5(O)
CH$IUPAC: InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38)
CH$LINK: INCHIKEY KNBPTHQAIKQFMM-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 3.35
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 753.1854

PK$SPLASH: splash10-0udi-0020530900-408dcda6aa888839bb83
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  283.02451 21.0 64
  284.03558 23.0 70
  285.0202 22.0 67
  285.03476 58.0 177
  389.22437 29.0 88
  404.00699 20.0 61
  446.08209 18.0 55
  447.08121 70.0 213
  447.09723 64.0 195
  447.11206 21.0 64
  449.0899 18.0 55
  489.10107 42.0 128
  490.1254 27.0 82
  529.11511 21.0 64
  531.10925 33.0 101
  533.11829 29.0 88
  571.14655 20.0 61
  591.14661 74.0 225
  592.14783 18.0 55
  604.67847 26.0 79
  609.17743 19.0 58
  709.03302 37.0 113
  738.18176 18.0 55
  753.18665 328.0 999
  753.2085 97.0 295
//