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MassBank Record: MSBNK-RIKEN-PR304232

Apigeninidin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR304232
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$SPLASH: splash10-0a4i-0980000000-d51c4faca17797203055
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  68.99837 29.0 29
  91.05186 9.0 9
  95.01134 13.0 13
  111.00912 8.0 8
  115.05302 42.0 42
  116.05788 6.0 6
  121.0286 87.0 87
  127.05343 18.0 18
  127.05845 5.0 5
  128.06227 52.0 52
  129.06834 42.0 42
  129.07751 7.0 7
  131.04691 24.0 24
  133.02731 11.0 11
  134.03819 5.0 5
  139.05226 7.0 7
  141.06883 38.0 38
  143.04889 52.0 52
  143.0844 18.0 18
  144.05707 20.0 20
  151.0486 5.0 5
  151.05794 6.0 6
  152.06303 51.0 51
  153.05836 8.0 8
  153.06873 48.0 48
  157.06519 330.0 330
  158.06877 28.0 28
  165.065 6.0 6
  171.04393 301.0 301
  171.0752 10.0 10
  171.08176 9.0 9
  172.04768 46.0 46
  172.07994 7.0 7
  174.06104 5.0 5
  181.0639 96.0 96
  182.05991 8.0 8
  182.06842 7.0 7
  184.05283 14.0 14
  185.05829 42.0 42
  186.05716 9.0 9
  186.06947 7.0 7
  187.03632 15.0 15
  187.07681 18.0 18
  189.06116 6.0 6
  197.06458 11.0 11
  199.07924 9.0 9
  209.06024 10.0 10
  213.05286 76.0 76
  213.06071 38.0 38
  214.05296 5.0 5
  226.05962 12.0 12
  227.07103 199.0 199
  228.07643 23.0 23
  237.05255 28.0 28
  238.0667 8.0 8
  255.03323 8.0 8
  255.06505 1000.0 999
//

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