ACCESSION: MSBNK-RIKEN-PR310985
RECORD_TITLE: Flavone base + 4O, C-Hex-CoumaroylHex; 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$NAME: Flavone base + 4O, C-Hex-CoumaroylHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C₃₆H₃₆O₁₈
CH$EXACT_MASS: 756.666
CH$SMILES: O=C(OCC5OC(OC4C(O)C(O)C(OC4(C=1C(O)=CC=2OC(=CC(=O)C=2(C=1(O)))C=3C=CC(O)=C(O)C=3))CO)C(O)C(O)C5(O))C=CC6=CC=C(O)C=C6
CH$IUPAC: InChI=1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2
CH$LINK: INCHIKEY MWRFISCXYNYBKS-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 3.81
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 757.1997

PK$SPLASH: splash10-0a4i-0316300900-820188c3a820216aaef1
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  147.0451 518.0 395
  165.05902 55.0 42
  169.60597 18.0 14
  287.05261 86.0 66
  288.05499 17.0 13
  291.08984 22.0 17
  299.03534 22.0 17
  299.05515 36.0 27
  300.04852 37.0 28
  309.08902 38.0 29
  309.10037 22.0 17
  311.047 16.0 12
  312.05896 23.0 18
  313.069 18.0 14
  329.06268 245.0 187
  329.07654 100.0 76
  330.06027 17.0 13
  353.03558 24.0 18
  353.06598 221.0 169
  367.07562 16.0 12
  377.06168 21.0 16
  383.02969 17.0 13
  383.07367 17.0 13
  384.08472 18.0 14
  384.10016 38.0 29
  395.09116 36.0 27
  396.07294 53.0 40
  397.09787 21.0 16
  413.09088 78.0 60
  413.11035 21.0 16
  431.07843 26.0 20
  431.09064 38.0 29
  432.08218 20.0 15
  432.09854 23.0 18
  433.09546 18.0 14
  449.1066 136.0 104
  449.12689 59.0 45
  450.11584 127.0 97
  450.30542 26.0 20
  451.06567 20.0 15
  577.16425 33.0 25
  595.12537 54.0 41
  596.1441 16.0 12
  742.24182 16.0 12
  756.18866 16.0 12
  757.12311 16.0 12
  757.15405 76.0 58
  757.203 1309.0 999
  757.2583 16.0 12
//