ACCESSION: MSBNK-RIKEN-PR305452
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: registered in RIKEN PlaSMA

CH$NAME: isorhamnetin
CH$COMPOUND_CLASS: Flavonols
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.265
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.140617
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 315.05102624783

PK$SPLASH: splash10-0gb9-0219000000-9ca6c7fa8c72c130068c
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  63.02309 14.0 14
  65.00211 5.0 5
  107.01228 57.0 57
  108.01546 11.0 11
  108.02365 18.0 18
  121.99934 6.0 6
  124.01919 13.0 13
  148.01427 46.0 46
  151.00331 153.0 153
  151.9996 6.0 6
  152.00897 12.0 12
  158.03731 7.0 7
  163.00096 40.0 40
  163.00995 7.0 7
  164.01007 63.0 63
  165.01755 6.0 6
  171.04613 6.0 6
  186.02448 6.0 6
  187.03218 6.0 6
  188.04854 6.0 6
  192.00217 18.0 18
  198.03545 6.0 6
  199.04324 10.0 10
  200.04849 9.0 9
  201.02292 9.0 9
  202.02673 9.0 9
  211.0403 10.0 10
  215.03168 10.0 10
  216.04002 7.0 7
  227.03001 40.0 40
  227.04103 14.0 14
  228.03163 10.0 10
  242.01868 6.0 6
  243.02888 15.0 15
  244.03619 7.0 7
  244.0451 5.0 5
  255.02699 23.0 23
  256.02786 10.0 10
  270.00943 5.0 5
  271.02237 32.0 32
  272.02325 27.0 27
  283.01929 13.0 13
  299.02524 10.0 10
  300.02545 738.0 737
  301.02509 82.0 82
  301.03925 63.0 63
  302.02478 7.0 7
  303.03168 10.0 10
  313.03076 10.0 10
  314.04758 8.0 8
  315.04883 1000.0 999
//