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MassBank Record: MSBNK-RIKEN-PR308298

Apigeninidin; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR308298
RECORD_TITLE: Apigeninidin; 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$NAME: Apigeninidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.241
CH$SMILES: OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC([O-])=C2C=C1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)
CH$LINK: INCHIKEY ZKMZBAABQFUXFE-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 3.86845
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 253.05063234783

PK$SPLASH: splash10-0udi-0290000000-7fc2f602c3dee441401a
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  105.02835 13.0 13
  117.03072 42.0 42
  117.03539 22.0 22
  117.06179 6.0 6
  118.03908 7.0 7
  131.01547 8.0 8
  139.05223 15.0 15
  141.03506 6.0 6
  143.04849 14.0 14
  155.04405 6.0 6
  160.00887 18.0 18
  167.0506 11.0 11
  169.02872 6.0 6
  180.05901 78.0 78
  181.06006 12.0 12
  181.07011 7.0 7
  182.02821 7.0 7
  182.03633 6.0 6
  182.04826 12.0 12
  182.0676 6.0 6
  183.04068 9.0 9
  184.03943 6.0 6
  184.05043 6.0 6
  185.06001 21.0 21
  185.2099 6.0 6
  186.06122 9.0 9
  195.03842 6.0 6
  195.04875 6.0 6
  196.05182 6.0 6
  197.06265 17.0 17
  197.06975 8.0 8
  208.04916 11.0 11
  209.06146 80.0 80
  209.07495 6.0 6
  210.03473 49.0 49
  210.07117 8.0 8
  211.0304 25.0 25
  211.04907 6.0 6
  212.03664 6.0 6
  225.05756 13.0 13
  249.41837 7.0 7
  252.05217 6.0 6
  253.0499 1000.0 999
//

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