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MassBank Record: PR306630

Apigenin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306630
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-014i-0900000000-a50578caf14ccffe8c6e
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  63.02258 5.0 5
  64.99973 10.0 10
  65.00385 14.0 14
  79.01792 8.0 8
  81.03192 6.0 6
  83.01096 31.0 31
  83.01672 17.0 17
  93.03236 19.0 19
  105.02735 8.0 8
  105.0327 15.0 15
  105.03965 13.0 13
  106.03706 11.0 11
  107.01327 206.0 206
  108.01077 7.0 7
  108.01859 13.0 13
  109.01553 5.0 5
  117.0331 1000.0 999
  118.03668 55.0 55
  121.0279 70.0 70
  122.03281 6.0 6
  123.03475 7.0 7
  145.02733 6.0 6
  149.02216 123.0 123
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  151.00124 131.0 131
  152.00133 9.0 9
  154.03821 9.0 9
  155.04657 17.0 17
  157.06035 9.0 9
  159.04269 59.0 59
  169.0648 11.0 11
  180.05353 15.0 15
  180.06322 10.0 10
  181.06586 21.0 21
  182.03886 21.0 21
  183.03915 30.0 30
  184.04482 7.0 7
  195.04364 7.0 7
  197.04749 7.0 7
  197.05957 10.0 10
  199.0416 11.0 11
  201.04399 9.0 9
  224.04672 7.0 7
  225.05281 14.0 14
  227.03639 31.0 31
  242.05557 8.0 8
  253.04395 5.0 5
  269.04111 31.0 31
  269.05804 10.0 10
//

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