ACCESSION: MSBNK-RIKEN-PR310967
RECORD_TITLE: Flavone base + 3O, 1MeO, O-Hex-dHex; 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$NAME: Flavone base + 3O, 1MeO, O-Hex-dHex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₅
CH$EXACT_MASS: 608.549
CH$SMILES: O=C3C=C(OC=4C=C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))C=C(O)C3=4)C5=CC=C(OC)C(O)=C5
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-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 4.87
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 609.1804

PK$SPLASH: splash10-0a4i-0007904000-a4afef37a78a18b9a60b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  129.06055 17.0 43
  191.10596 19.0 48
  273.07562 21.0 53
  287.0538 24.0 60
  299.04776 65.0 164
  301.07132 28.0 70
  313.05066 90.0 226
  313.06641 17.0 43
  315.03964 25.0 63
  315.05591 40.0 101
  316.04361 43.0 108
  325.08063 23.0 58
  327.07281 16.0 40
  329.0592 16.0 40
  339.06384 17.0 43
  339.08899 93.0 234
  339.10757 36.0 91
  340.07059 17.0 43
  340.08994 44.0 111
  343.08362 25.0 63
  349.07663 30.0 75
  351.04913 19.0 48
  353.02573 23.0 58
  354.02289 17.0 43
  367.0787 121.0 304
  367.09616 41.0 103
  368.09018 17.0 43
  372.97998 18.0 45
  377.06418 17.0 43
  395.07501 290.0 730
  396.0679 50.0 126
  409.09122 205.0 516
  410.10135 20.0 50
  413.08551 66.0 166
  413.10379 59.0 148
  414.08719 19.0 48
  426.08667 16.0 40
  427.09396 164.0 413
  428.09937 32.0 81
  428.11243 20.0 50
  431.09454 100.0 252
  432.09613 23.0 58
  432.11777 20.0 50
  433.08896 24.0 60
  445.11588 39.0 98
  446.11142 52.0 131
  459.20166 22.0 55
  462.89667 16.0 40
  463.11981 186.0 468
  463.14139 94.0 237
  464.11044 37.0 93
  464.12759 72.0 181
  465.10535 21.0 53
  465.11841 17.0 43
  578.12451 17.0 43
  578.17859 16.0 40
  591.15222 16.0 40
  592.19757 21.0 53
  609.14441 33.0 83
  609.1756 397.0 999
  609.1958 188.0 473
  609.22968 17.0 43
//