ACCESSION: MSBNK-RIKEN-PR302524
RECORD_TITLE: Eriodictyol; 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$NAME: Eriodictyol
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.255
CH$SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
CH$LINK: INCHIKEY SBHXYTNGIZCORC-ZDUSSCGKSA-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 5.349916
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 289.0706646

PK$SPLASH: splash10-000i-9510000000-ff2dee8dcc627a688fa6
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  62.01259 44.0 44
  63.02591 62.0 62
  67.01684 31.0 31
  68.99886 174.0 174
  69.02483 25.0 25
  69.03604 69.0 69
  71.44788 19.0 19
  77.03802 29.0 29
  77.04359 127.0 127
  78.04822 38.0 38
  79.20051 21.0 21
  83.01199 58.0 58
  85.02744 53.0 53
  89.03837 1000.0 999
  90.04041 46.0 46
  90.04638 19.0 19
  91.18206 19.0 19
  92.99383 44.0 44
  93.02984 37.0 37
  103.04314 28.0 28
  103.05719 31.0 31
  105.03211 23.0 23
  107.04648 24.0 24
  115.05313 20.0 20
  115.05807 19.0 19
  116.5543 41.0 41
  117.02423 24.0 24
  117.03306 258.0 258
  118.03418 38.0 38
  123.04557 68.0 68
  127.04776 25.0 25
  127.0596 20.0 20
  129.0688 21.0 21
  135.01003 24.0 24
  135.0415 53.0 53
  145.02753 29.0 29
  152.98003 19.0 19
  153.00291 34.0 34
  153.01967 229.0 229
  168.05756 23.0 23
  185.12187 23.0 23
  197.07047 33.0 33
  238.59569 37.0 37
  289.06589 78.0 78
  289.07672 107.0 107
//