ACCESSION: MSBNK-RIKEN-PR310983
RECORD_TITLE: Flavone base + 3O, C-Hex-AcetyldHex; 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$NAME: Flavone base + 3O, C-Hex-AcetyldHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C₂₉H₃₂O₁₅
CH$EXACT_MASS: 620.56
CH$SMILES: O=C(OC1C(O)C(O)C(OC1(C))OC2C(OC(CO)C(O)C2(O))C4=C(O)C=C(O)C=3C(=O)C=C(OC=34)C5=CC=C(O)C=C5)C
CH$IUPAC: InChI=1S/C29H32O15/c1-10-25(41-11(2)31)23(38)24(39)29(40-10)44-28-22(37)21(36)18(9-30)43-27(28)20-15(34)7-14(33)19-16(35)8-17(42-26(19)20)12-3-5-13(32)6-4-12/h3-8,10,18,21-25,27-30,32-34,36-39H,9H2,1-2H3
CH$LINK: INCHIKEY RJQUXMJLUPJNPG-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 5.08
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 621.1827

PK$SPLASH: splash10-001i-0107904000-ccdfffbf3b61300d6dac
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  69.03157 18.0 32
  83.05696 18.0 32
  189.07204 16.0 29
  198.97626 17.0 31
  199.0432 98.0 176
  237.13545 19.0 34
  251.01236 16.0 29
  269.13083 22.0 40
  299.05569 16.0 29
  310.96875 28.0 50
  311.04608 21.0 38
  329.06729 16.0 29
  330.05719 58.0 104
  339.06488 20.0 36
  352.05945 21.0 38
  352.96921 16.0 29
  353.03363 21.0 38
  353.05386 45.0 81
  353.07376 107.0 193
  353.11502 16.0 29
  354.05801 19.0 34
  371.0885 16.0 29
  379.07968 99.0 178
  380.08298 16.0 29
  396.07193 20.0 36
  397.07751 54.0 97
  397.0885 147.0 265
  397.1171 37.0 67
  398.1087 16.0 29
  399.09351 19.0 34
  415.10861 16.0 29
  416.10992 16.0 29
  416.12262 17.0 31
  432.09814 27.0 49
  433.10913 555.0 999
  433.1398 74.0 133
  433.2601 19.0 34
  434.08856 20.0 36
  434.11798 179.0 322
  452.99643 23.0 41
  603.18451 16.0 29
  621.10101 18.0 32
  621.18726 415.0 747
//