ACCESSION: MSBNK-RIKEN-PR304240
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 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 3.865433
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 255.0651853

PK$SPLASH: splash10-0a4i-0970000000-57b0242da19878a859f8
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  68.99738 19.0 19
  93.03424 14.0 14
  95.01443 6.0 6
  107.04504 6.0 6
  115.05466 34.0 34
  121.02885 54.0 54
  122.02937 5.0 5
  127.05331 10.0 10
  128.06203 39.0 39
  129.06523 14.0 14
  129.07214 14.0 14
  129.07716 6.0 6
  131.0437 7.0 7
  131.04921 20.0 20
  132.05273 6.0 6
  137.0244 6.0 6
  141.06921 50.0 50
  142.07539 7.0 7
  143.048 40.0 40
  143.05586 21.0 21
  144.05255 12.0 12
  144.06113 12.0 12
  145.06496 8.0 8
  149.02026 6.0 6
  151.04904 5.0 5
  151.06049 7.0 7
  152.06248 68.0 68
  153.06963 89.0 89
  157.04413 8.0 8
  157.06438 291.0 291
  158.06706 46.0 46
  159.07874 5.0 5
  167.05177 6.0 6
  168.05556 5.0 5
  169.06285 19.0 19
  169.06894 6.0 6
  171.04424 336.0 336
  171.08073 26.0 26
  172.04918 50.0 50
  181.06577 109.0 109
  182.06297 13.0 13
  184.04462 12.0 12
  184.0551 8.0 8
  185.06052 47.0 47
  186.06389 15.0 15
  186.07088 12.0 12
  187.07672 17.0 17
  188.07718 13.0 13
  199.07668 19.0 19
  209.06256 6.0 6
  212.0544 5.0 5
  213.03398 9.0 9
  213.05325 80.0 80
  226.05988 20.0 20
  227.03204 6.0 6
  227.06987 147.0 147
  228.07664 25.0 25
  229.07053 6.0 6
  237.04985 11.0 11
  237.05821 12.0 12
  255.03572 8.0 8
  255.06512 1000.0 999
//