ACCESSION: MSBNK-RIKEN-PR308292
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$SPLASH: splash10-0159-0920000000-05ae33b92a5ff131347a
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  89.04373 50.0 50
  92.02544 38.0 38
  92.99532 34.0 34
  93.03036 42.0 42
  105.03731 48.0 48
  116.95399 36.0 36
  117.03191 1000.0 999
  118.03584 120.0 120
  120.01931 34.0 34
  131.04767 34.0 34
  133.02031 84.0 84
  133.02959 48.0 48
  134.03371 38.0 38
  139.05441 34.0 34
  140.05577 42.0 42
  141.02811 38.0 38
  141.03725 34.0 34
  142.0338 42.0 42
  143.03845 36.0 36
  143.05214 210.0 210
  143.53073 40.0 40
  144.05438 36.0 36
  151.05693 38.0 38
  152.06531 88.0 88
  153.07114 38.0 38
  154.03847 92.0 92
  155.04996 101.0 101
  156.05307 113.0 113
  157.06262 86.0 86
  158.03836 34.0 34
  165.02998 40.0 40
  166.03587 34.0 34
  167.04755 78.0 78
  168.05305 34.0 34
  169.02711 40.0 40
  179.05231 55.0 55
  180.04947 65.0 65
  180.06129 338.0 338
  181.03052 40.0 40
  181.06508 166.0 166
  181.07529 34.0 34
  182.02571 65.0 65
  182.03899 227.0 227
  183.0406 147.0 147
  183.05069 38.0 38
  184.04114 38.0 38
  184.05164 34.0 34
  185.05998 63.0 63
  185.07092 42.0 42
  187.06664 34.0 34
  192.05542 40.0 40
  197.05145 36.0 36
  208.04745 88.0 88
  208.05592 101.0 101
  209.05489 80.0 80
  209.06525 258.0 258
  210.02794 80.0 80
  210.03633 84.0 84
  210.06873 40.0 40
  211.03389 38.0 38
  211.04144 38.0 38
  223.56421 34.0 34
  224.05762 44.0 44
  225.05762 46.0 46
  253.05206 34.0 34
//