ACCESSION: MSBNK-RIKEN-PR310914
RECORD_TITLE: Flavonol base + 3O, 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$NAME: Flavonol base + 3O, O-Hex+C6H9O4
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₇H₂₈O₁₅
CH$EXACT_MASS: 592.506
CH$SMILES: O=C(O)CC(O)(C)CC(=O)OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C1=CC=C(O)C=C1)))C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)
CH$LINK: INCHIKEY ZALWWUJLKFBCQF-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 4.5
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 593.1516

PK$SPLASH: splash10-000i-0190010000-8ab5e21a96e4a3273523
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  85.03394 25.0 16
  103.03776 65.0 41
  109.02925 30.0 19
  127.03902 166.0 105
  145.04318 17.0 11
  145.04939 36.0 23
  241.89301 17.0 11
  258.90698 34.0 22
  287.00266 19.0 12
  287.05707 1574.0 999
  287.48029 18.0 11
  288.05688 295.0 187
  289.04556 18.0 11
  289.06378 34.0 22
  329.07751 18.0 11
  518.70844 20.0 13
  593.07727 18.0 11
  593.15533 311.0 197
  593.19312 31.0 20
//