ACCESSION: MSBNK-RIKEN-PR309268
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: Annotation level-1

CH$NAME: Apigenin
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.89
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 269.04555

PK$SPLASH: splash10-014i-0490000000-a2adf7e8b89b344a5c95
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  52.61583 25.0 1
  63.02225 18.0 1
  64.9974 29.0 2
  65.00369 86.0 5
  77.04163 100.0 6
  78.04224 24.0 1
  79.01655 18.0 1
  83.01294 48.0 3
  89.03605 28.0 2
  93.03452 38.0 2
  96.01976 20.0 1
  105.03368 63.0 4
  107.01163 590.0 35
  107.43123 23.0 1
  107.91171 19.0 1
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  109.76225 24.0 1
  115.60689 18.0 1
  117.03395 2624.0 157
  117.36617 19.0 1
  117.80094 18.0 1
  118.03574 393.0 24
  119.04053 61.0 4
  121.0279 314.0 19
  123.02135 24.0 1
  128.06461 20.0 1
  129.03514 19.0 1
  131.04459 18.0 1
  133.77408 18.0 1
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  148.0144 47.0 3
  149.02225 1526.0 92
  150.02536 79.0 5
  151.00127 1554.0 93
  152.00742 44.0 3
  153.00119 18.0 1
  153.00705 19.0 1
  155.05164 53.0 3
  156.05244 20.0 1
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  157.0724 20.0 1
  157.3779 23.0 1
  158.06647 25.0 1
  159.04366 451.0 27
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  161.02069 29.0 2
  161.04657 26.0 2
  161.87016 38.0 2
  169.0649 145.0 9
  170.06537 23.0 1
  171.04289 45.0 3
  180.05757 76.0 5
  180.88797 35.0 2
  181.03363 41.0 2
  181.05994 169.0 10
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  183.04128 167.0 10
  183.05133 37.0 2
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  197.06342 16.0 1
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  202.05537 44.0 3
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  204.05615 20.0 1
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  215.29756 20.0 1
  220.29112 33.0 2
  224.03455 31.0 2
  224.0488 62.0 4
  225.05281 500.0 30
  225.07202 25.0 1
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  268.02829 47.0 3
  268.96347 20.0 1
  269.04428 16656.0 999
  269.09048 101.0 6
//