ACCESSION: MSBNK-RIKEN-PR310929
RECORD_TITLE: Flavonol base + 3O, 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$NAME: Flavonol base + 3O, O-Hex, O-MalonylHex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₀H₃₂O₁₉
CH$EXACT_MASS: 696.567
CH$SMILES: O=C(O)CC(=O)OCC5OC(OC=3C(=O)C=4C(O)=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=4(OC=3(C2=CC=C(O)C=C2)))C(O)C(O)C5(O)
CH$IUPAC: InChI=1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35)
CH$LINK: INCHIKEY PSZBCORWZMVATQ-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 3.36
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 697.1616

PK$SPLASH: splash10-000b-0090406000-31fd26b1db0ccac02973
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  74.28577 21.0 13
  85.03063 67.0 40
  109.02361 55.0 33
  109.03059 20.0 12
  127.04586 25.0 15
  129.04298 17.0 10
  129.96109 18.0 11
  145.05266 21.0 13
  147.02536 18.0 11
  193.04404 21.0 13
  231.04546 22.0 13
  231.05453 23.0 14
  275.0531 29.0 17
  275.16071 22.0 13
  287.0538 1661.0 999
  287.07593 26.0 16
  288.01459 25.0 15
  288.05795 251.0 151
  288.07086 163.0 98
  289.05264 18.0 11
  290.06406 23.0 14
  303.05319 17.0 10
  309.04581 17.0 10
  329.05988 37.0 22
  395.05594 21.0 13
  397.08151 21.0 13
  407.06714 19.0 11
  407.08603 25.0 15
  425.07941 18.0 11
  427.11215 17.0 10
  427.6582 23.0 14
  431.09485 24.0 14
  444.78653 19.0 11
  449.05679 38.0 23
  449.0795 24.0 14
  449.10724 615.0 370
  450.07819 20.0 12
  450.10757 101.0 61
  450.12457 69.0 41
  450.53857 24.0 14
  451.09662 17.0 10
  451.11386 17.0 10
  473.11975 19.0 11
  474.01498 40.0 24
  479.09259 27.0 16
  485.13458 20.0 12
  517.05469 17.0 10
  525.10059 24.0 14
  532.13867 20.0 12
  535.10767 24.0 14
  535.12195 38.0 23
  536.10645 28.0 17
  536.12561 48.0 29
  537.13019 25.0 15
  597.11743 18.0 11
  617.17639 18.0 11
  631.1311 19.0 11
  662.30463 44.0 26
  679.13538 17.0 10
  679.15308 60.0 36
  681.14099 23.0 14
  681.17499 22.0 13
  682.16229 17.0 10
  696.53906 21.0 13
  697.15771 1259.0 757
  697.18933 253.0 152
//