ACCESSION: MSBNK-RIKEN-PR304248
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$SPLASH: splash10-0a4i-0970000000-0e7d9a6f8661a040790c
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  55.02083 11.0 11
  68.99641 33.0 33
  95.01297 15.0 15
  107.04368 9.0 9
  111.00552 9.0 9
  115.05438 49.0 49
  119.04389 6.0 6
  121.02861 77.0 77
  122.03809 9.0 9
  127.05413 29.0 29
  128.06209 56.0 56
  129.06665 40.0 40
  129.07419 24.0 24
  131.04971 24.0 24
  131.08264 13.0 13
  133.02415 9.0 9
  137.02071 12.0 12
  141.06906 64.0 64
  143.03912 11.0 11
  143.04529 36.0 36
  143.05232 38.0 38
  143.0891 8.0 8
  144.05409 18.0 18
  145.03577 9.0 9
  151.05406 10.0 10
  152.0623 57.0 57
  153.0703 106.0 106
  154.07436 8.0 8
  157.06511 297.0 297
  158.06757 34.0 34
  159.06581 6.0 6
  159.07401 10.0 10
  165.0706 12.0 12
  167.04436 9.0 9
  169.06868 5.0 5
  171.04488 294.0 294
  171.07866 17.0 17
  172.04666 37.0 37
  181.04642 9.0 9
  181.06516 73.0 73
  182.07132 8.0 8
  183.07777 6.0 6
  184.04887 10.0 10
  184.05687 6.0 6
  185.06058 88.0 88
  186.06059 20.0 20
  186.07213 14.0 14
  187.07643 21.0 21
  197.05984 11.0 11
  198.07303 6.0 6
  199.07458 12.0 12
  209.05971 14.0 14
  210.06703 7.0 7
  213.05499 91.0 91
  214.06236 10.0 10
  226.0657 20.0 20
  227.04234 6.0 6
  227.07001 200.0 200
  228.07574 17.0 17
  228.08804 9.0 9
  229.07018 9.0 9
  237.05719 36.0 36
  238.06189 13.0 13
  255.02805 10.0 10
  255.06595 1000.0 999
//