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MassBank Record: MSBNK-RIKEN-PR308313

Apigeninidin; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR308313
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$SPLASH: splash10-0159-0920000000-34d860a7556c4ddc1bce
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  50.30168 57.0 57
  92.02245 44.0 44
  93.03015 40.0 40
  115.05375 33.0 33
  117.03255 1000.0 999
  118.03508 39.0 39
  129.06581 39.0 39
  131.04913 37.0 37
  132.01915 37.0 37
  133.02724 182.0 182
  139.0537 37.0 37
  141.02234 33.0 33
  141.03413 72.0 72
  143.0495 73.0 73
  144.05144 99.0 99
  154.04102 72.0 72
  155.04707 123.0 123
  155.05759 108.0 108
  156.05841 44.0 44
  157.06027 97.0 97
  165.07159 75.0 75
  167.04561 193.0 193
  168.03969 42.0 42
  168.05537 39.0 39
  169.06209 51.0 51
  169.06995 72.0 72
  180.04927 114.0 114
  180.05792 174.0 174
  180.85497 37.0 37
  181.03003 40.0 40
  181.06215 150.0 150
  182.02533 68.0 68
  182.03519 275.0 275
  182.06767 39.0 39
  183.03706 31.0 31
  183.05327 51.0 51
  184.05055 37.0 37
  185.05847 94.0 94
  186.05545 37.0 37
  197.05371 72.0 72
  208.04779 310.0 310
  208.06319 33.0 33
  209.05374 75.0 75
  209.06302 39.0 39
  210.02359 86.0 86
  210.03632 180.0 180
  210.05446 37.0 37
  211.02832 33.0 33
  211.04018 33.0 33
  212.03085 33.0 33
  252.02686 37.0 37
  253.04225 147.0 147
  253.05898 39.0 39
//

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