ACCESSION: MSBNK-RIKEN-PR310901
RECORD_TITLE: Isorhamnetin; 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$NAME: Isorhamnetin
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.265
CH$SMILES: O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-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 6.14
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 317.06558

PK$SPLASH: splash10-014i-0139000000-10ad4d61a90fd3031423
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  64.02906 56.0 5
  68.99684 57.0 5
  87.22951 31.0 3
  92.02034 21.0 2
  93.03191 105.0 9
  106.89045 23.0 2
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  123.04315 27.0 2
  126.04162 21.0 2
  127.05322 20.0 2
  137.0217 20.0 2
  139.03683 83.0 7
  139.04601 46.0 4
  140.0444 17.0 1
  145.05911 27.0 2
  146.98341 19.0 2
  147.0442 47.0 4
  151.03319 22.0 2
  151.0396 48.0 4
  152.0072 17.0 1
  153.00751 253.0 21
  153.01868 1111.0 90
  154.01799 29.0 2
  154.02438 77.0 6
  154.86371 20.0 2
  155.024 24.0 2
  155.49017 23.0 2
  161.06793 33.0 3
  162.02823 36.0 3
  162.05283 27.0 2
  163.03583 24.0 2
  163.48814 53.0 4
  164.04445 38.0 3
  164.98274 24.0 2
  165.01212 37.0 3
  165.01802 65.0 5
  166.02521 22.0 2
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  172.02382 58.0 5
  173.04541 25.0 2
  173.05641 84.0 7
  173.56802 20.0 2
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  177.04727 49.0 4
  177.06543 19.0 2
  179.02049 17.0 1
  181.0159 45.0 4
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  284.04126 17.0 1
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  317.06647 12328.0 999
  317.10013 47.0 4
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  317.16635 20.0 2
//