ACCESSION: MSBNK-RIKEN-PR309257
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 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 3.36
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 695.1463

PK$SPLASH: splash10-0udi-0051309000-e2ab6acb64bc8f98f4b2
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  161.02457 26.0 32
  167.03239 18.0 22
  167.97083 18.0 22
  175.00569 20.0 24
  209.04245 174.0 211
  209.05449 15.0 18
  239.05988 64.0 78
  265.04501 24.0 29
  269.06723 46.0 56
  283.01892 116.0 141
  283.03098 62.0 75
  284.02734 36.0 44
  284.03867 18.0 22
  285.02496 18.0 22
  285.04166 201.0 244
  285.05566 54.0 65
  295.09235 18.0 22
  295.37076 23.0 28
  311.06079 23.0 28
  326.03445 29.0 35
  327.04663 18.0 22
  327.99762 18.0 22
  330.08682 29.0 35
  351.05362 40.0 48
  371.08856 39.0 47
  386.09732 37.0 45
  401.08768 36.0 44
  413.08023 40.0 48
  431.09894 20.0 24
  447.09595 125.0 152
  448.07324 21.0 25
  489.10248 139.0 169
  489.11716 58.0 70
  490.11154 19.0 23
  491.10461 39.0 47
  491.12418 21.0 25
  509.0661 18.0 22
  531.01624 18.0 22
  533.12073 38.0 46
  564.14636 29.0 35
  612.16962 19.0 23
  637.14075 19.0 23
  651.159 824.0 999
  652.15332 129.0 156
  652.17224 137.0 166
  653.14105 25.0 30
  653.16473 19.0 23
  654.16125 47.0 57
  654.17902 18.0 22
  654.22412 18.0 22
  695.14484 128.0 155
//