ACCESSION: MSBNK-RIKEN-PR302945
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$SPLASH: splash10-0fk9-0960000000-22ece612cbdb00079428
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  67.01517 30.0 30
  67.01959 6.0 6
  68.01962 7.0 7
  68.99669 25.0 25
  81.03393 8.0 8
  91.0515 26.0 26
  91.05784 23.0 23
  92.05534 6.0 6
  95.04964 7.0 7
  97.02612 15.0 15
  97.03329 7.0 7
  109.02715 16.0 16
  111.00645 17.0 17
  112.01408 7.0 7
  119.01444 7.0 7
  119.03298 11.0 11
  119.04906 316.0 316
  120.054 39.0 39
  121.01756 5.0 5
  121.02768 100.0 100
  125.0237 23.0 23
  141.0611 7.0 7
  141.06923 20.0 20
  145.0183 17.0 17
  145.02824 87.0 87
  145.05981 11.0 11
  145.07014 7.0 7
  146.03304 14.0 14
  147.03792 7.0 7
  152.06238 6.0 6
  152.99655 11.0 11
  153.01782 754.0 753
  154.0076 5.0 5
  154.02084 58.0 58
  155.03116 6.0 6
  155.04669 5.0 5
  155.05241 5.0 5
  157.06361 8.0 8
  161.06602 10.0 10
  163.01421 5.0 5
  163.03847 65.0 65
  169.06728 5.0 5
  173.0549 7.0 7
  175.07663 5.0 5
  185.0502 7.0 7
  185.05966 6.0 6
  187.03854 13.0 13
  197.04617 5.0 5
  197.05482 17.0 17
  197.0654 12.0 12
  201.06046 7.0 7
  202.05885 6.0 6
  203.0627 18.0 18
  203.06989 14.0 14
  211.02902 9.0 9
  225.03148 5.0 5
  225.04434 18.0 18
  225.05675 24.0 24
  228.04546 5.0 5
  229.04507 29.0 29
  229.05362 23.0 23
  243.05649 8.0 8
  243.06921 30.0 30
  244.0677 12.0 12
  253.0403 8.0 8
  255.02487 6.0 6
  271.02609 35.0 35
  271.06039 1000.0 999
//