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MassBank Record: MSBNK-RIKEN-PR310984

Flavone base + 3O, C-Hex-CoumaroylHex; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR310984
RECORD_TITLE: Flavone base + 3O, 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$NAME: Flavone base + 3O, C-Hex-CoumaroylHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C36H36O17
CH$EXACT_MASS: 740.667
CH$SMILES: O=C(OCC5OC(OC4C(O)C(O)C(OC4(C=1C(O)=CC=2OC(=CC(=O)C=2(C=1(O)))C3=CC=C(O)C=C3))CO)C(O)C(O)C5(O))C=CC6=CC=C(O)C=C6
CH$IUPAC: InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2
CH$LINK: INCHIKEY RECLDAGWBWVMCW-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 4.21
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 741.2023

PK$SPLASH: splash10-000y-0515510900-d2e6061ebbaa45686c7c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.13825 24.0 108
  147.04077 152.0 684
  165.05634 20.0 90
  283.06128 58.0 261
  314.04962 30.0 135
  314.08133 21.0 94
  337.06787 34.0 153
  367.0712 24.0 108
  367.08719 24.0 108
  380.08691 23.0 104
  387.31885 27.0 122
  415.13022 16.0 72
  433.1001 63.0 284
  433.11224 39.0 176
  433.13293 39.0 176
  434.12958 24.0 108
  545.92102 21.0 94
  578.15472 16.0 72
  725.47803 18.0 81
  741.17535 40.0 180
  741.20691 222.0 999
//

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