ACCESSION: MSBNK-RIKEN-PR306670
RECORD_TITLE: Apigenin; 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$NAME: Apigenin
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
CH$LINK: INCHIKEY KZNIFHPLKGYRTM-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.8902
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 269.04554694783

PK$SPLASH: splash10-014i-0900000000-830e354d4c569cf7c213
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.00127 26.0 26
  79.01521 8.0 8
  83.01176 48.0 48
  93.0335 6.0 6
  105.03127 38.0 38
  107.01323 151.0 151
  108.01571 24.0 24
  108.99485 6.0 6
  109.01788 5.0 5
  117.03335 1000.0 999
  118.03674 89.0 89
  121.02832 108.0 108
  131.04897 13.0 13
  135.15807 6.0 6
  143.05573 11.0 11
  149.02277 106.0 106
  150.0298 17.0 17
  151.00183 156.0 156
  152.00645 16.0 16
  153.03764 10.0 10
  155.04117 5.0 5
  156.05206 11.0 11
  156.06342 6.0 6
  159.04449 47.0 47
  160.05019 12.0 12
  169.06277 18.0 18
  170.0683 6.0 6
  171.03873 6.0 6
  180.0435 7.0 7
  180.05687 22.0 22
  181.06339 42.0 42
  182.02995 5.0 5
  182.99753 9.0 9
  183.03983 47.0 47
  183.05161 13.0 13
  184.04723 7.0 7
  185.02319 12.0 12
  195.0377 5.0 5
  195.04373 11.0 11
  198.02715 7.0 7
  199.04353 13.0 13
  201.05351 25.0 25
  223.03023 11.0 11
  225.04665 23.0 23
  226.02989 5.0 5
  227.02757 5.0 5
  227.03876 27.0 27
  240.04224 8.0 8
  268.04385 5.0 5
  269.04282 9.0 9
  269.05457 7.0 7
//