ACCESSION: MSBNK-RIKEN-PR308828
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: Annotation level-1

CH$NAME: Apigeninidin
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.87
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 253.05063

PK$SPLASH: splash10-0udi-0290000000-d677e6be84cdc4c515f8
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  89.0378 37.0 11
  117.02319 25.0 7
  117.03072 83.0 25
  117.0416 38.0 11
  130.03983 20.0 6
  132.01805 18.0 5
  133.02628 80.0 24
  138.04512 20.0 6
  139.89525 18.0 5
  141.03642 25.0 7
  143.05186 60.0 18
  144.05319 20.0 6
  153.07962 21.0 6
  155.0482 22.0 7
  156.05928 18.0 5
  157.06143 23.0 7
  157.06754 54.0 16
  157.83426 20.0 6
  158.04015 25.0 7
  165.0647 21.0 6
  166.0381 19.0 6
  167.03517 18.0 5
  167.05556 19.0 6
  169.02257 23.0 7
  169.06769 18.0 5
  174.7639 21.0 6
  180.0576 45.0 13
  181.06212 21.0 6
  181.06927 86.0 26
  182.02533 20.0 6
  183.04097 38.0 11
  183.04941 25.0 7
  185.05873 82.0 24
  191.05391 20.0 6
  208.04861 68.0 20
  209.02251 30.0 9
  209.05312 69.0 20
  209.05988 144.0 43
  210.02867 47.0 14
  210.03807 39.0 12
  211.03699 87.0 26
  211.048 26.0 8
  212.03777 41.0 12
  224.04787 20.0 6
  225.06133 85.0 25
  236.04443 20.0 6
  253.04996 3369.0 999
  253.12949 24.0 7
//