ACCESSION: MSBNK-RIKEN-PR305477
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$SPLASH: splash10-0gb9-0219000000-1082282d01c7e13cb0fa
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  63.02474 5.0 5
  80.02332 9.0 9
  107.01431 46.0 46
  108.02036 18.0 18
  120.01975 10.0 10
  122.00185 5.0 5
  124.0147 15.0 15
  136.01527 15.0 15
  148.0135 42.0 42
  149.9964 19.0 19
  151.00206 132.0 132
  152.00768 16.0 16
  159.04111 8.0 8
  163.00162 51.0 51
  164.00989 50.0 50
  165.01733 7.0 7
  174.02574 7.0 7
  183.04283 17.0 17
  188.05559 7.0 7
  192.00369 5.0 5
  192.00995 15.0 15
  199.03796 5.0 5
  211.03094 6.0 6
  211.05 5.0 5
  215.02762 8.0 8
  216.04419 8.0 8
  227.02614 8.0 8
  227.03296 14.0 14
  228.04005 18.0 18
  229.00995 6.0 6
  241.0135 5.0 5
  242.01631 12.0 12
  243.02574 31.0 31
  244.02795 14.0 14
  255.0271 35.0 35
  255.04057 6.0 6
  256.03589 10.0 10
  270.00473 6.0 6
  271.02481 73.0 73
  272.03137 21.0 21
  282.01569 6.0 6
  283.02325 31.0 31
  299.02271 7.0 7
  300.02631 633.0 632
  301.03073 134.0 134
  302.02637 10.0 10
  313.03662 10.0 10
  314.03604 19.0 19
  315.04996 1000.0 999
//