ACCESSION: MSBNK-RIKEN-PR309223
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 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 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 315.05103

PK$SPLASH: splash10-0gb9-0219000000-6d16ea5c6603d6a191af
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  63.02309 121.0 14
  64.02892 20.0 2
  65.00211 47.0 5
  83.0117 22.0 3
  84.01673 23.0 3
  88.88794 22.0 3
  94.00922 23.0 3
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  107.01228 492.0 57
  108.01546 92.0 11
  108.02365 156.0 18
  109.02293 30.0 3
  119.01009 24.0 3
  120.02009 18.0 2
  120.03104 31.0 4
  121.02652 24.0 3
  121.62219 33.0 4
  121.99934 49.0 6
  123.01229 26.0 3
  124.01919 116.0 13
  136.01326 38.0 4
  136.02206 27.0 3
  137.01833 22.0 3
  139.05156 20.0 2
  145.02409 28.0 3
  146.99661 21.0 2
  148.01427 396.0 46
  148.05449 25.0 3
  149.99521 42.0 5
  151.00331 1324.0 153
  151.06233 18.0 2
  151.55125 18.0 2
  151.9996 55.0 6
  152.00897 103.0 12
  153.03297 20.0 2
  155.05521 31.0 4
  158.03731 63.0 7
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  159.03801 21.0 2
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  163.00096 350.0 40
  163.00995 59.0 7
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  171.03566 39.0 5
  171.04613 48.0 6
  172.04378 24.0 3
  172.05196 40.0 5
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  186.02448 56.0 6
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  299.02524 83.0 10
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  300.02545 6388.0 737
  301.02509 712.0 82
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  315.04883 8657.0 999
//