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MassBank Record: PR310986

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

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

ACCESSION: PR310986
RECORD_TITLE: Flavone base + 3O, C-Hex-FeruloylHex; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Flavone base + 3O, C-Hex-FeruloylHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C37H38O18
CH$EXACT_MASS: 770.693
CH$SMILES: O=C(OCC5OC(OC1C(OC(CO)C(O)C1(O))C=2C(O)=CC=3OC(=CC(=O)C=3(C=2(O)))C4=CC=C(O)C=C4)C(O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6
CH$IUPAC: InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3
CH$LINK: INCHIKEY VJSPPRJRRDZQLT-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 771.2099

PK$SPLASH: splash10-00di-0415300900-2ace888f05140f6b622b
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  147.04193 67.0 108
  177.04611 45.0 73
  177.05386 73.0 118
  177.06175 90.0 145
  178.06343 50.0 81
  195.05698 21.0 34
  259.15344 25.0 40
  271.04117 30.0 48
  271.06897 16.0 26
  283.06479 16.0 26
  295.06375 21.0 34
  313.0748 58.0 93
  314.07147 16.0 26
  321.09988 47.0 76
  325.0603 20.0 32
  337.06345 96.0 155
  337.0777 22.0 35
  339.1181 25.0 40
  343.0809 22.0 35
  344.08011 21.0 34
  367.08307 16.0 26
  379.08688 19.0 31
  397.08768 73.0 118
  398.08051 50.0 81
  409.10233 19.0 31
  433.06473 26.0 42
  433.07751 30.0 48
  433.11188 163.0 263
  437.22192 17.0 27
  445.04471 33.0 53
  453.97736 19.0 31
  463.11386 16.0 26
  595.14508 16.0 26
  652.14587 19.0 31
  694.19879 20.0 32
  753.21198 24.0 39
  771.1344 19.0 31
  771.17206 82.0 132
  771.2085 620.0 999
//

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