MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR309293

Flavone base + 4O, C-Hex-dHex; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR309293
RECORD_TITLE: Flavone base + 4O, 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$NAME: Flavone base + 4O, C-Hex-dHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C4OC(CO)C(O)C(O)C4(OC3OC(C)C(O)C(O)C3(O)))C=5C=CC(O)=C(O)C=5
CH$IUPAC: InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3
CH$LINK: INCHIKEY IUYFTHKQEWZTHY-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 4.48
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 593.1502

PK$SPLASH: splash10-0006-0026590000-14eb47c6f63d42d75476
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  89.17496 18.0 14
  90.0266 17.0 14
  145.04872 24.0 19
  148.99086 18.0 14
  192.0378 16.0 13
  253.05536 18.0 14
  262.57129 16.0 13
  284.03256 21.0 17
  285.02524 30.0 24
  285.04486 75.0 60
  286.03961 52.0 42
  286.04715 18.0 14
  297.03778 99.0 79
  298.04385 72.0 58
  309.02676 16.0 13
  309.0491 72.0 58
  311.05411 45.0 36
  311.0972 16.0 13
  312.04834 20.0 16
  313.02563 109.0 87
  313.03638 105.0 84
  314.04529 17.0 14
  316.30692 16.0 13
  323.05664 17.0 14
  324.02603 16.0 13
  326.04611 32.0 26
  327.04959 51.0 41
  328.0535 20.0 16
  337.01855 29.0 23
  337.02744 84.0 67
  337.04074 84.0 67
  337.09064 24.0 19
  338.02774 20.0 16
  339.04462 17.0 14
  339.05603 36.0 29
  340.0603 16.0 13
  342.71729 16.0 13
  344.07889 47.0 38
  351.05295 17.0 14
  357.06635 32.0 26
  364.05505 31.0 25
  367.04446 81.0 65
  382.02841 20.0 16
  383.05753 16.0 13
  383.08676 18.0 14
  384.07278 17.0 14
  385.05978 21.0 17
  385.07321 17.0 14
  393.05673 16.0 13
  393.0683 20.0 16
  410.76346 16.0 13
  411.03375 42.0 34
  411.05167 122.0 98
  411.07397 507.0 406
  412.0665 59.0 47
  412.08493 16.0 13
  412.10144 25.0 20
  413.07922 17.0 14
  429.08316 36.0 29
  453.06686 16.0 13
  473.11349 16.0 13
  473.19836 17.0 14
  474.0929 23.0 18
  474.1228 25.0 20
  474.22806 16.0 13
  531.12695 33.0 26
  549.19775 16.0 13
  566.56665 16.0 13
  573.11566 18.0 14
  575.10602 50.0 40
  575.13629 192.0 154
  576.12927 32.0 26
  576.15363 37.0 30
  592.15454 16.0 13
  593.15234 1249.0 999
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo