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MassBank Record: PR311030

Flavone base + 3O, 1MeO, C-Hex-FeruloylHex; LC-ESI-QTOF; MS2

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

ACCESSION: PR311030
RECORD_TITLE: Flavone base + 3O, 1MeO, 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$NAME: Flavone base + 3O, 1MeO, C-Hex-FeruloylHex
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C38H40O19
CH$EXACT_MASS: 800.719
CH$SMILES: O=C(OCC5OC(OC1C(OC(CO)C(O)C1(O))C=2C(O)=CC=3OC(=CC(=O)C=3(C=2(O)))C=4C=CC(O)=C(OC)C=4)C(O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6
CH$IUPAC: InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3
CH$LINK: INCHIKEY DJZOTDSGEBENPL-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 4.19
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 801.22

PK$SPLASH: splash10-0udi-0408300090-ea39719e48b0ae5ac718
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  177.05452 367.0 441
  178.0508 17.0 20
  178.05885 16.0 19
  301.0665 41.0 49
  313.06375 56.0 67
  313.07788 23.0 28
  321.06558 16.0 19
  321.08405 19.0 23
  321.10178 103.0 124
  322.09854 45.0 54
  325.0603 19.0 23
  339.12619 31.0 37
  343.06763 94.0 113
  343.0849 155.0 186
  344.09735 20.0 24
  364.08096 18.0 22
  367.07925 33.0 40
  368.07574 17.0 20
  368.09338 24.0 29
  376.91043 16.0 19
  397.06995 51.0 61
  397.09213 30.0 36
  397.10941 30.0 36
  409.0874 59.0 71
  410.11276 20.0 24
  426.10336 18.0 22
  427.09729 37.0 44
  428.57907 17.0 20
  445.08755 16.0 19
  445.10889 17.0 20
  446.1199 17.0 20
  463.10037 44.0 53
  463.11835 39.0 47
  463.13556 28.0 34
  463.27646 19.0 23
  464.13159 19.0 23
  681.17224 17.0 20
  682.20349 16.0 19
  800.21576 18.0 22
  801.22327 832.0 999
//

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