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MassBank Record: PR309280

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

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

ACCESSION: PR309280
RECORD_TITLE: Flavone base + 3O, O-Hex-Pen; 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-2

CH$NAME: Flavone base + 3O, O-Hex-Pen
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C26H28O14
CH$EXACT_MASS: 564.496
CH$SMILES: O=C3C=C(OC4=CC(OC2OC(CO)C(O)C(O)C2(OC1OCC(O)(CO)C1(O)))=CC(O)=C34)C5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2
CH$LINK: INCHIKEY NTDLXWMIWOECHG-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 NEGATIVE
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 563.1399

PK$SPLASH: splash10-014i-0090000000-a53d206e7e79ea912df9
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  61.31014 17.0 2
  77.6813 16.0 2
  83.63538 20.0 3
  101.02108 17.0 2
  108.01884 16.0 2
  111.71782 31.0 4
  127.21722 18.0 2
  131.03386 19.0 2
  140.92006 20.0 3
  141.64171 20.0 3
  151.11551 31.0 4
  165.20004 21.0 3
  180.24255 16.0 2
  181.06862 16.0 2
  191.05759 29.0 4
  209.06502 44.0 6
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  211.03893 17.0 2
  223.03604 33.0 4
  236.05025 73.0 9
  237.05305 325.0 42
  239.03412 38.0 5
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  250.9993 17.0 2
  251.03401 2103.0 272
  252.03528 428.0 55
  252.04527 166.0 21
  252.17213 17.0 2
  253.02841 17.0 2
  253.04338 109.0 14
  253.18137 22.0 3
  253.27292 17.0 2
  254.0611 36.0 5
  254.07243 17.0 2
  255.05907 16.0 2
  263.7919 53.0 7
  264.03848 34.0 4
  264.05179 19.0 2
  265.05014 528.0 68
  266.01904 22.0 3
  266.05252 38.0 5
  267.02728 50.0 6
  267.05997 40.0 5
  268.03293 60.0 8
  269.00861 18.0 2
  269.04459 7731.0 999
  269.55566 16.0 2
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  270.04733 1320.0 171
  271.04773 196.0 25
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  282.05643 17.0 2
  283.05505 19.0 2
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  293.04352 38.0 5
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  311.05542 411.0 53
  311.07596 16.0 2
  312.0542 35.0 5
  313.05984 21.0 3
  323.04602 16.0 2
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  334.04306 16.0 2
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  461.99249 23.0 3
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  546.16339 20.0 3
  562.11475 48.0 6
  562.13818 17.0 2
  562.16235 16.0 2
  563.13971 994.0 128
//

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