ACCESSION: MSBNK-RIKEN-PR308308
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$SPLASH: splash10-0udi-0290000000-09122491c5b88b8be2ac
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  65.66055 14.0 14
  89.03932 8.0 8
  101.03876 6.0 6
  117.03239 15.0 15
  117.03967 7.0 7
  121.62451 8.0 8
  133.02315 7.0 7
  133.02972 13.0 13
  141.03386 7.0 7
  142.03986 6.0 6
  152.06427 6.0 6
  154.31232 6.0 6
  156.05133 14.0 14
  156.06029 6.0 6
  157.05533 6.0 6
  157.06732 13.0 13
  159.00708 6.0 6
  165.03036 7.0 7
  166.03578 6.0 6
  167.04796 14.0 14
  169.0303 19.0 19
  169.06857 7.0 7
  171.03889 7.0 7
  180.00079 6.0 6
  180.05429 26.0 26
  181.02527 7.0 7
  181.04066 7.0 7
  181.0681 13.0 13
  182.037 25.0 25
  183.03423 13.0 13
  184.04108 6.0 6
  185.05775 13.0 13
  186.05836 6.0 6
  197.0575 21.0 21
  207.03726 6.0 6
  208.04999 7.0 7
  209.0502 21.0 21
  209.0661 34.0 34
  210.0179 15.0 15
  210.02977 40.0 40
  210.0618 17.0 17
  211.03452 7.0 7
  211.23991 7.0 7
  213.05751 6.0 6
  224.04263 6.0 6
  225.05069 13.0 13
  226.05591 8.0 8
  252.05316 7.0 7
  252.32202 7.0 7
  253.04982 1000.0 999
//