ACCESSION: MSBNK-RIKEN-PR310931
RECORD_TITLE: Flavonol base + 4O, O-Hex-dHex-Pen; 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$NAME: Flavonol base + 4O, O-Hex-dHex-Pen
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₂H₃₈O₂₀
CH$EXACT_MASS: 742.636
CH$SMILES: O=C4C(OC3OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C3(OC2OCC(O)C(O)C2(O)))=C(OC=5C=C(O)C=C(O)C4=5)C6=CC=C(O)C(O)=C6
CH$IUPAC: InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3
CH$LINK: INCHIKEY RLTNQOUWXZXZCS-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 3.65
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 743.202

PK$SPLASH: splash10-0udi-0019001100-c71ecbcb5df7f0e0265a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  127.06716 18.0 19
  139.04622 16.0 17
  145.048 22.0 23
  161.05016 16.0 17
  178.73364 17.0 18
  255.08241 16.0 17
  261.1019 19.0 20
  273.03662 40.0 42
  279.11411 79.0 83
  302.7941 20.0 21
  303.01114 38.0 40
  303.05179 951.0 999
  303.1225 17.0 18
  304.05261 186.0 195
  304.07825 32.0 34
  305.06415 28.0 29
  309.1268 16.0 17
  327.91882 16.0 17
  465.08563 17.0 18
  465.11133 38.0 40
  466.10565 54.0 57
  598.13635 17.0 18
  611.12158 26.0 27
  611.16052 145.0 152
  612.17609 16.0 17
  614.17255 17.0 18
  743.17633 42.0 44
  743.19995 78.0 82
  743.2251 75.0 79
//