ACCESSION: MSBNK-RIKEN-PR309048
RECORD_TITLE: Chalcone base + 3O, 1MeO, 1Prenyl; 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-3

CH$NAME: Chalcone base + 3O, 1MeO, 1Prenyl
CH$COMPOUND_CLASS: Prenylated chalcones
CH$FORMULA: C₂₁H₂₂O₅
CH$EXACT_MASS: 354.402
CH$SMILES: O=C(C=CC=1C=CC(O)=C(O)C=1(OC))C2=CC=C(O)C(=C2)CC=C(C)C
CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3
CH$LINK: INCHIKEY RETRVWFVEFCGOK-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 7.34
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 353.1389

PK$SPLASH: splash10-0udi-0908000000-2f34128cda431b747f0c
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  105.03242 26.0 20
  121.03426 28.0 22
  122.0344 21.0 16
  125.01661 18.0 14
  137.01762 23.0 18
  148.01747 37.0 29
  150.02991 1053.0 826
  150.06236 20.0 16
  151.03372 129.0 101
  160.0808 20.0 16
  161.09778 59.0 46
  176.01126 59.0 46
  177.01152 23.0 18
  177.01784 33.0 26
  177.02646 18.0 14
  188.0787 21.0 16
  188.08955 66.0 52
  191.0354 47.0 37
  210.06828 20.0 16
  212.08749 20.0 16
  212.09505 20.0 16
  256.3429 20.0 16
  269.04416 22.0 17
  295.04935 18.0 14
  295.06549 18.0 14
  301.14774 20.0 16
  321.11624 18.0 14
  322.10947 20.0 16
  323.09143 20.0 16
  338.11273 158.0 124
  339.11707 50.0 39
  339.12814 37.0 29
  340.10959 19.0 15
  352.15817 18.0 14
  353.10419 27.0 21
  353.14102 1273.0 999
  353.18799 20.0 16
//