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MassBank Record: MSBNK-RIKEN-PR311027

Flavone base + 3O, O-HexA-FeruloylHexA; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR311027
RECORD_TITLE: Flavone base + 3O, O-HexA-FeruloylHexA; 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-2

CH$NAME: Flavone base + 3O, O-HexA-FeruloylHexA
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C37H34O20
CH$EXACT_MASS: 798.659
CH$SMILES: O=C(OC1C(OC(C(=O)O)C(O)C1(O))OC5C(OC2=CC=C(C=C2)C=3OC4=CC(O)=CC(O)=C4(C(=O)C=3))OC(C(=O)O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6
CH$IUPAC: InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)
CH$LINK: INCHIKEY LNCLTICCQWMCNS-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 4.76
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 799.1718

PK$SPLASH: splash10-006t-0192000600-edfc540caccbbf5aa808
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  151.04442 18.0 22
  163.07179 24.0 29
  176.03534 17.0 21
  177.0554 115.0 139
  227.06673 17.0 21
  234.09169 23.0 28
  243.06548 22.0 27
  260.03748 17.0 21
  260.06641 175.0 212
  271.05823 826.0 999
  272.0528 35.0 42
  272.06653 97.0 117
  272.08319 50.0 60
  273.07211 80.0 97
  285.03375 17.0 21
  299.0441 18.0 22
  300.05435 21.0 25
  300.06488 20.0 24
  335.08313 71.0 86
  336.0831 17.0 21
  353.0845 168.0 203
  353.09772 86.0 104
  354.08505 19.0 23
  354.09534 18.0 22
  447.08429 83.0 100
  447.11081 18.0 22
  449.10107 18.0 22
  523.20654 19.0 23
  531.01166 44.0 53
  799.10596 22.0 27
  799.16425 580.0 701
  799.19177 345.0 417
//

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