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MassBank Record: MSBNK-RIKEN-PR306246

Apigenin-8-C-glucoside; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR306246
RECORD_TITLE: Apigenin-8-C-glucoside; 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$NAME: Apigenin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.381
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-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 3.964417
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 431.09837034783

PK$SPLASH: splash10-01q9-0294000000-ff1f2a05e97248af918c
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  93.03365 11.0 11
  105.03233 6.0 6
  117.03296 35.0 35
  121.03045 15.0 15
  135.04712 20.0 20
  136.04552 6.0 6
  137.01961 6.0 6
  149.02675 33.0 33
  150.02698 10.0 10
  159.04424 22.0 22
  161.02243 44.0 44
  161.0298 13.0 13
  162.03368 5.0 5
  163.03403 19.0 19
  163.04227 30.0 30
  171.04848 6.0 6
  173.02014 7.0 7
  177.01367 6.0 6
  179.04056 7.0 7
  185.02258 8.0 8
  189.01854 6.0 6
  191.02394 8.0 8
  191.03835 32.0 32
  193.01399 10.0 10
  203.02989 21.0 21
  203.03801 7.0 7
  215.06668 6.0 6
  217.01242 10.0 10
  223.07106 5.0 5
  226.06163 7.0 7
  237.05234 7.0 7
  239.06087 7.0 7
  240.07286 14.0 14
  243.06816 8.0 8
  255.06717 7.0 7
  267.07425 9.0 9
  268.03665 58.0 58
  269.04221 51.0 51
  270.05508 8.0 8
  281.04355 38.0 38
  281.05377 10.0 10
  282.05771 27.0 27
  283.05954 1000.0 999
  284.06357 196.0 196
  285.06354 16.0 16
  293.03815 8.0 8
  293.05576 14.0 14
  294.04605 6.0 6
  295.06152 24.0 24
  309.04544 12.0 12
  311.05472 516.0 515
  312.05817 115.0 115
  313.05835 7.0 7
  323.04962 20.0 20
  323.06134 10.0 10
  324.05389 15.0 15
  324.06418 7.0 7
  341.06265 28.0 28
  341.07266 10.0 10
//

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