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MassBank Record: MSBNK-RIKEN-PR306234

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-PR306234
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$SPLASH: splash10-01q9-0159500000-4efa01494214aa29b7a1
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  93.03204 6.0 6
  117.03324 31.0 31
  135.04343 5.0 5
  136.04808 8.0 8
  145.0222 5.0 5
  149.02299 11.0 11
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  161.02383 36.0 36
  163.03769 40.0 40
  164.03923 10.0 10
  179.03622 10.0 10
  191.03375 6.0 6
  192.03386 7.0 7
  193.02074 7.0 7
  197.05823 19.0 19
  203.03552 8.0 8
  211.07756 6.0 6
  212.08188 6.0 6
  213.0513 6.0 6
  215.06453 7.0 7
  224.03665 6.0 6
  225.06013 7.0 7
  239.06931 19.0 19
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  244.06862 5.0 5
  251.06818 7.0 7
  268.03006 15.0 15
  269.03436 8.0 8
  269.0452 9.0 9
  270.04312 5.0 5
  277.14005 5.0 5
  281.03168 5.0 5
  281.04379 7.0 7
  282.05081 23.0 23
  283.05984 533.0 532
  284.0658 82.0 82
  285.06259 13.0 13
  293.04346 22.0 22
  293.0563 6.0 6
  295.05911 7.0 7
  295.06955 8.0 8
  296.05997 10.0 10
  298.04761 5.0 5
  311.05447 1000.0 999
  312.05923 174.0 174
  313.05676 19.0 19
  313.07135 9.0 9
  314.06247 8.0 8
  323.04791 17.0 17
  323.06424 5.0 5
  325.06583 5.0 5
  341.06573 71.0 71
  342.07272 21.0 21
  353.06076 12.0 12
  383.08356 7.0 7
  431.09695 805.0 804
//

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