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MassBank Record: MSBNK-RIKEN-PR310850

Flavone base + 3O, 2MeO, O-MalonylHex, O-guaiacylglycerol; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR310850
RECORD_TITLE: Flavone base + 3O, 2MeO, O-MalonylHex, O-guaiacylglycerol; 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$NAME: Flavone base + 3O, 2MeO, O-MalonylHex, O-guaiacylglycerol
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C36H38O19
CH$EXACT_MASS: 774.681
CH$SMILES: COC1=CC(=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)C=C2O1
CH$IUPAC: InChI=1S/C36H38O19/c1-48-22-6-15(4-5-18(22)38)31(44)26(13-37)54-35-24(49-2)7-16(8-25(35)50-3)21-11-20(40)30-19(39)9-17(10-23(30)53-21)52-36-34(47)33(46)32(45)27(55-36)14-51-29(43)12-28(41)42/h4-11,26-27,31-34,36-39,44-47H,12-14H2,1-3H3,(H,41,42)
CH$LINK: INCHIKEY MNSWSYAAJCOKPC-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 5.03
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 775.2085

PK$SPLASH: splash10-004i-0007061900-cc963d416fa9624c35bb
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  206.20923 20.0 43
  284.064 16.0 35
  315.04742 19.0 41
  331.04987 22.0 47
  331.07864 222.0 479
  331.08762 123.0 265
  331.10422 60.0 129
  332.07022 21.0 45
  332.08466 40.0 86
  366.97971 20.0 43
  527.14264 103.0 222
  527.16516 106.0 229
  528.17273 25.0 54
  529.15906 16.0 35
  533.17682 23.0 50
  538.36871 17.0 37
  577.13013 108.0 233
  578.12543 62.0 134
  579.13239 25.0 54
  582.13434 20.0 43
  689.19604 20.0 43
  690.19403 57.0 123
  727.17609 16.0 35
  727.22021 16.0 35
  731.04388 26.0 56
  731.21429 18.0 39
  775.19116 111.0 240
  775.22418 463.0 999
//

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