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MassBank Record: MSBNK-RIKEN-PR311026

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

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

ACCESSION: MSBNK-RIKEN-PR311026
RECORD_TITLE: Flavone base + 3O, C-Pen-FeruloylHex; 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$NAME: Flavone base + 3O, C-Pen-FeruloylHex
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C36H36O17
CH$EXACT_MASS: 740.667
CH$SMILES: COC1=C(O)C=CC(C=CC(=O)OC2C(O)C(O)C(CO)OC2OC2COC(C(O)C2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)=C1
CH$IUPAC: InChI=1S/C36H36O17/c1-48-22-10-15(2-8-18(22)39)3-9-26(42)53-35-33(47)29(43)24(13-37)51-36(35)52-25-14-49-34(32(46)30(25)44)28-20(41)12-23-27(31(28)45)19(40)11-21(50-23)16-4-6-17(38)7-5-16/h2-12,24-25,29-30,32-39,41,43-47H,13-14H2,1H3
CH$LINK: INCHIKEY IWFBTVKUANPWLB-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 4.71
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 741.2012

PK$SPLASH: splash10-002f-0709300700-3a5ab945d784ae0b0562
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  81.03611 21.0 36
  109.02287 21.0 36
  121.03055 16.0 28
  145.03134 20.0 34
  177.03505 25.0 43
  177.05237 280.0 481
  177.05896 162.0 279
  178.06053 18.0 31
  195.05656 22.0 38
  283.05405 17.0 29
  308.0173 28.0 48
  313.05963 39.0 67
  313.07059 43.0 74
  321.10385 37.0 64
  322.08841 70.0 120
  326.73666 16.0 28
  337.05585 41.0 70
  337.0726 81.0 139
  338.06311 16.0 28
  341.10254 20.0 34
  350.06009 18.0 31
  363.44931 20.0 34
  367.07043 78.0 134
  367.09006 89.0 153
  368.06808 18.0 31
  368.08984 21.0 36
  368.11694 27.0 46
  385.09015 16.0 28
  385.11102 18.0 31
  386.09937 29.0 50
  403.1011 254.0 437
  404.09207 36.0 62
  465.11407 16.0 28
  522.37872 31.0 53
  723.17438 16.0 28
  741.12531 16.0 28
  741.1947 581.0 999
//

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