ACCESSION: MSBNK-RIKEN-PR306650
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$SPLASH: splash10-014i-0900000000-9155d990cc09402683a0
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  63.02154 11.0 11
  64.99835 6.0 6
  65.00422 37.0 37
  66.00578 8.0 8
  77.0369 10.0 10
  79.01596 15.0 15
  83.01355 25.0 25
  89.00028 12.0 12
  93.03234 6.0 6
  94.03738 7.0 7
  101.03796 5.0 5
  104.02515 9.0 9
  105.03353 44.0 44
  106.04259 6.0 6
  107.01232 203.0 203
  108.01477 9.0 9
  108.01969 9.0 9
  117.03348 1000.0 999
  118.03715 88.0 88
  121.02744 58.0 58
  122.03363 13.0 13
  142.04591 6.0 6
  148.01241 11.0 11
  149.02129 73.0 73
  149.02676 40.0 40
  150.02676 6.0 6
  151.00301 139.0 139
  152.00323 7.0 7
  152.0103 5.0 5
  154.04477 14.0 14
  155.04398 7.0 7
  156.05899 12.0 12
  157.06512 16.0 16
  159.04393 43.0 43
  160.05026 7.0 7
  171.04089 23.0 23
  180.05388 20.0 20
  181.06432 23.0 23
  182.03496 7.0 7
  183.04062 36.0 36
  183.07704 6.0 6
  184.04594 18.0 18
  185.01807 10.0 10
  186.02843 9.0 9
  195.04077 7.0 7
  196.05203 10.0 10
  199.03658 8.0 8
  199.0453 9.0 9
  201.04878 14.0 14
  210.02495 8.0 8
  213.05472 8.0 8
  213.06227 5.0 5
  214.05428 6.0 6
  224.04556 9.0 9
  225.05424 17.0 17
  227.02956 19.0 19
  227.03918 19.0 19
  269.04385 23.0 23
//