ACCESSION: MSBNK-RIKEN-PR302965
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.891117
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 271.0600999

PK$SPLASH: splash10-0fk9-0960000000-ca39dea5fd1f6138437b
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  67.02027 15.0 15
  68.99817 25.0 25
  85.02704 5.0 5
  91.05431 62.0 62
  91.06374 6.0 6
  109.0307 9.0 9
  111.01002 10.0 10
  115.05617 7.0 7
  119.04879 311.0 311
  120.05034 7.0 7
  120.99696 7.0 7
  121.02364 58.0 58
  121.03001 43.0 43
  122.03085 13.0 13
  125.02553 6.0 6
  129.07265 7.0 7
  141.06892 12.0 12
  141.07741 5.0 5
  142.06926 6.0 6
  145.02773 94.0 94
  146.03064 18.0 18
  152.98994 8.0 8
  153.01724 716.0 715
  154.01816 28.0 28
  154.02525 30.0 30
  155.04814 17.0 17
  157.06436 23.0 23
  161.06154 12.0 12
  163.03937 83.0 83
  169.06354 14.0 14
  173.0636 8.0 8
  187.03648 38.0 38
  187.05159 9.0 9
  197.0563 28.0 28
  197.06494 5.0 5
  198.06596 5.0 5
  202.0619 5.0 5
  203.07237 11.0 11
  203.38864 5.0 5
  211.03995 9.0 9
  215.07289 10.0 10
  223.49483 8.0 8
  225.05623 51.0 51
  229.03831 17.0 17
  229.04933 6.0 6
  243.05989 35.0 35
  243.07214 18.0 18
  244.06757 12.0 12
  253.05624 20.0 20
  271.03482 14.0 14
  271.06061 1000.0 999
//