ACCESSION: MSBNK-RIKEN-PR302985
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$SPLASH: splash10-0fk9-0960000000-f68a69dada162a582b5d
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  67.01846 37.0 37
  68.99823 29.0 29
  81.03424 12.0 12
  91.05107 28.0 28
  91.05708 42.0 42
  92.05847 6.0 6
  101.03162 5.0 5
  109.02389 5.0 5
  111.0102 20.0 20
  119.04877 276.0 276
  120.04339 13.0 13
  120.05514 22.0 22
  121.01744 12.0 12
  121.02738 93.0 93
  122.02935 5.0 5
  125.01746 11.0 11
  125.0275 15.0 15
  131.04781 6.0 6
  138.17345 5.0 5
  141.06992 20.0 20
  145.0128 8.0 8
  145.02806 88.0 88
  146.0314 21.0 21
  153.01752 709.0 708
  154.02061 65.0 65
  155.02841 6.0 6
  155.05116 5.0 5
  157.06741 9.0 9
  163.0092 5.0 5
  163.03841 67.0 67
  164.03772 7.0 7
  169.05861 13.0 13
  169.07481 6.0 6
  173.0623 10.0 10
  183.04457 6.0 6
  187.037 21.0 21
  197.06244 14.0 14
  200.04478 10.0 10
  203.06908 12.0 12
  204.07098 5.0 5
  211.0407 12.0 12
  225.05698 37.0 37
  225.06908 6.0 6
  228.04301 8.0 8
  229.04051 18.0 18
  229.05348 22.0 22
  243.06668 33.0 33
  244.06731 14.0 14
  253.05513 15.0 15
  271.01154 5.0 5
  271.0596 1000.0 999
//