ACCESSION: MSBNK-RIKEN-PR306270
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$SPLASH: splash10-01q9-0294000000-8843d835de2b0efe5262
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  93.0347 12.0 12
  105.03057 6.0 6
  117.0309 59.0 59
  118.03912 9.0 9
  119.04723 13.0 13
  121.02889 6.0 6
  133.02621 6.0 6
  135.04636 13.0 13
  149.0231 28.0 28
  150.02138 6.0 6
  151.03778 5.0 5
  159.04083 16.0 16
  161.02353 33.0 33
  162.02875 6.0 6
  163.04039 57.0 57
  164.04472 6.0 6
  173.02245 10.0 10
  174.99632 6.0 6
  179.03575 11.0 11
  181.06476 8.0 8
  183.04012 9.0 9
  185.02324 13.0 13
  191.03368 56.0 56
  193.00726 9.0 9
  195.08731 7.0 7
  197.0554 8.0 8
  203.0354 29.0 29
  211.07515 19.0 19
  213.05257 7.0 7
  215.07001 12.0 12
  217.00784 6.0 6
  226.06134 6.0 6
  237.05272 6.0 6
  239.06717 17.0 17
  243.06326 5.0 5
  243.07315 7.0 7
  265.05515 5.0 5
  268.02771 22.0 22
  268.04364 15.0 15
  269.03195 13.0 13
  269.04639 32.0 32
  270.04279 13.0 13
  280.05106 5.0 5
  281.03366 12.0 12
  281.04657 29.0 29
  282.05127 57.0 57
  283.05978 1000.0 999
  284.0629 187.0 187
  285.06604 19.0 19
  293.03961 59.0 59
  295.06345 30.0 30
  296.07144 8.0 8
  308.03546 5.0 5
  309.03491 12.0 12
  309.05051 6.0 6
  310.69565 5.0 5
  311.0538 505.0 504
  312.05658 128.0 128
  313.06549 20.0 20
  313.08511 5.0 5
  314.06396 7.0 7
  323.04636 17.0 17
  323.05664 53.0 53
  324.06601 7.0 7
  341.06543 27.0 27
//