ACCESSION: MSBNK-RIKEN-PR305503
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$SPLASH: splash10-0gb9-0219000000-bfa4837ef2eb52ddff50
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  63.02524 6.0 6
  65.0014 10.0 10
  83.01408 10.0 10
  107.0125 46.0 46
  108.01912 12.0 12
  122.00249 7.0 7
  124.01702 7.0 7
  135.0106 6.0 6
  136.00681 6.0 6
  136.01218 14.0 14
  136.01843 12.0 12
  137.02264 8.0 8
  148.01674 31.0 31
  149.02092 13.0 13
  151.00224 139.0 139
  152.00832 18.0 18
  159.0385 5.0 5
  162.03226 8.0 8
  163.00481 36.0 36
  164.01105 62.0 62
  175.03728 8.0 8
  183.04425 13.0 13
  186.02904 12.0 12
  189.01521 6.0 6
  198.03365 5.0 5
  200.04491 7.0 7
  202.02013 6.0 6
  215.02666 7.0 7
  216.04298 24.0 24
  226.02029 6.0 6
  226.03647 5.0 5
  227.03381 23.0 23
  227.04089 8.0 8
  228.03937 10.0 10
  228.04922 5.0 5
  241.01518 7.0 7
  242.0065 7.0 7
  242.01852 12.0 12
  243.0298 39.0 39
  244.03094 21.0 21
  244.0437 6.0 6
  254.01617 10.0 10
  255.021 13.0 13
  255.0294 24.0 24
  256.02695 12.0 12
  270.02145 7.0 7
  271.02399 35.0 35
  272.03122 15.0 15
  283.01843 18.0 18
  283.0296 10.0 10
  299.02319 8.0 8
  300.02615 694.0 693
  300.05075 6.0 6
  301.02942 110.0 110
  301.04767 14.0 14
  302.02591 6.0 6
  313.03256 25.0 25
  314.03372 24.0 24
  314.04712 7.0 7
  315.05026 1000.0 999
//