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MassBank Record: MSBNK-RIKEN-PR306203

Apigenin-8-C-glucoside-2'-rhamnoside; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR306203
RECORD_TITLE: Apigenin-8-C-glucoside-2'-rhamnoside; 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: registered in RIKEN PlaSMA

CH$NAME: Apigenin-8-C-glucoside-2'-rhamnoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C27H30O14
CH$EXACT_MASS: 578.523
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
CH$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/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.85705
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 577.15627914783

PK$SPLASH: splash10-0006-0490000000-9a02291351b4625b0625
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  59.01305 10.0 10
  85.02765 7.0 7
  101.02413 5.0 5
  117.03325 167.0 167
  118.03543 18.0 18
  118.04462 7.0 7
  119.04858 6.0 6
  131.01871 14.0 14
  145.0284 12.0 12
  149.02145 18.0 18
  159.03963 9.0 9
  161.02628 34.0 34
  162.99899 17.0 17
  165.01881 5.0 5
  165.02547 5.0 5
  173.01588 29.0 29
  173.02353 128.0 128
  174.02571 20.0 20
  175.00281 310.0 310
  176.00592 25.0 25
  185.01909 7.0 7
  193.06496 6.0 6
  201.0578 6.0 6
  203.0285 7.0 7
  217.07059 7.0 7
  220.04713 9.0 9
  221.06413 7.0 7
  225.04945 12.0 12
  237.05095 5.0 5
  237.0616 13.0 13
  239.06659 6.0 6
  249.05382 66.0 66
  250.06058 9.0 9
  251.02888 10.0 10
  253.05405 10.0 10
  265.04755 32.0 32
  266.0838 5.0 5
  269.04697 44.0 44
  270.04599 11.0 11
  275.03186 7.0 7
  277.29031 5.0 5
  281.04291 44.0 44
  282.04858 22.0 22
  283.05267 63.0 63
  283.06256 102.0 102
  284.0528 12.0 12
  284.06268 19.0 19
  285.05377 7.0 7
  293.04437 1000.0 999
  294.04797 131.0 131
  295.05164 13.0 13
  295.06265 37.0 37
  305.72305 6.0 6
  306.0462 6.0 6
  307.05789 8.0 8
  311.05228 24.0 24
  311.06812 6.0 6
  312.05652 5.0 5
  323.05536 19.0 19
//

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