ACCESSION: MSBNK-RIKEN-PR308786
RECORD_TITLE: Acacetin; 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$NAME: Acacetin
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
CH$LINK: INCHIKEY DANYIYRPLHHOCZ-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 7.37
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 283.0612

PK$SPLASH: splash10-0159-0090000000-345c4ed8a407bc2249c6
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  59.43263 19.0 2
  63.02073 25.0 2
  63.02635 29.0 2
  65.00103 65.0 5
  83.01366 30.0 2
  94.00173 61.0 5
  94.00893 23.0 2
  107.01241 206.0 17
  107.01787 112.0 9
  108.01546 20.0 2
  109.02113 29.0 2
  109.76176 34.0 3
  117.03681 105.0 9
  118.79123 20.0 2
  121.07984 28.0 2
  121.99673 55.0 5
  122.03336 28.0 2
  134.03841 20.0 2
  142.04153 19.0 2
  143.04915 24.0 2
  144.05278 33.0 3
  147.00917 59.0 5
  148.01277 38.0 3
  148.01988 79.0 6
  149.99226 73.0 6
  150.02467 25.0 2
  151.00221 502.0 41
  152.00526 82.0 7
  152.05936 18.0 1
  152.56554 19.0 2
  155.05795 25.0 2
  156.05421 25.0 2
  158.02786 19.0 2
  158.03568 25.0 2
  165.03693 30.0 2
  167.04675 42.0 3
  167.05647 126.0 10
  168.0507 68.0 6
  168.05663 31.0 3
  171.04185 231.0 19
  171.05496 29.0 2
  172.04973 126.0 10
  173.05939 20.0 2
  173.35103 32.0 3
  180.05894 26.0 2
  183.0403 147.0 12
  183.05348 20.0 2
  184.04729 94.0 8
  185.05643 23.0 2
  186.57402 27.0 2
  190.3744 27.0 2
  194.76118 44.0 4
  195.04031 128.0 10
  196.05138 60.0 5
  196.30966 18.0 1
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  198.03383 42.0 3
  199.03981 18.0 1
  199.06387 22.0 2
  200.04761 144.0 12
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  212.04276 139.0 11
  212.05998 37.0 3
  213.01875 35.0 3
  225.0132 18.0 1
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  227.0378 32.0 3
  239.03416 561.0 46
  239.71315 23.0 2
  240.03963 768.0 63
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  241.05688 19.0 2
  246.81712 24.0 2
  253.32579 26.0 2
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  267.02213 122.0 10
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  268.03674 12186.0 999
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  271.06589 24.0 2
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  280.25018 18.0 1
  283.05969 11679.0 957
  283.10864 36.0 3
//