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MassBank Record: MSBNK-RIKEN-PR310979

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

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

ACCESSION: MSBNK-RIKEN-PR310979
RECORD_TITLE: Flavone base + 3O, C-Hex-dHex; 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$NAME: Flavone base + 3O, C-Hex-dHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C27H30O14
CH$EXACT_MASS: 578.523
CH$SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C4OC(CO)C(O)C(O)C4(OC3OC(C)C(O)C(O)C3(O)))C5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-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 4.61
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 579.1711

PK$SPLASH: splash10-003r-0009830000-3f99cb0c0a0e67cf1058
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  71.04267 19.0 18
  71.05367 56.0 54
  84.05067 16.0 15
  85.02619 27.0 26
  85.03168 83.0 80
  129.05855 21.0 20
  137.02629 16.0 15
  140.19278 25.0 24
  227.02956 19.0 18
  271.06476 16.0 15
  287.06586 31.0 30
  288.07233 18.0 17
  299.05505 96.0 92
  311.0575 16.0 15
  315.08057 41.0 39
  323.07059 17.0 16
  325.05045 36.0 35
  325.07053 46.0 44
  326.08264 16.0 15
  327.02905 16.0 15
  329.04868 49.0 47
  329.06009 105.0 101
  329.07748 105.0 101
  330.09586 24.0 23
  339.0386 17.0 16
  351.05347 17.0 16
  351.08301 58.0 56
  352.06293 38.0 36
  353.07181 256.0 245
  353.08908 47.0 45
  354.05588 86.0 82
  354.07736 31.0 30
  365.05972 22.0 21
  367.07489 23.0 22
  368.08093 29.0 28
  376.12042 18.0 17
  378.95926 16.0 15
  379.05469 17.0 16
  379.08401 134.0 128
  379.11258 28.0 27
  380.09125 81.0 78
  381.05722 16.0 15
  395.06744 61.0 58
  396.07858 17.0 16
  397.05255 17.0 16
  397.08047 74.0 71
  397.09695 193.0 185
  398.10703 55.0 53
  400.20673 17.0 16
  413.08102 33.0 32
  414.01544 29.0 28
  414.09531 36.0 35
  415.09262 20.0 19
  415.10803 34.0 33
  416.08121 17.0 16
  431.08221 40.0 38
  431.09879 38.0 36
  431.11267 30.0 29
  431.40106 19.0 18
  432.06451 16.0 15
  432.08969 17.0 16
  432.12015 43.0 41
  433.11469 1042.0 999
  434.1138 60.0 58
  434.13046 84.0 81
  435.10406 90.0 86
  439.47156 16.0 15
  476.1705 18.0 17
  502.02191 16.0 15
  577.13739 16.0 15
  577.16235 109.0 105
  578.13593 17.0 16
  578.16394 92.0 88
  578.19061 23.0 22
  579.10907 18.0 17
  579.15387 161.0 154
  579.17999 270.0 259
  579.20532 64.0 61
//

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