ACCESSION: MSBNK-RIKEN-PR309049
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$SMILES: O=C(C=CC=1C=CC(O)=C(C=1(OC))CC=C(C)C)C=2C=CC(O)=C(O)C=2
CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3
CH$LINK: INCHIKEY RDYZHQQZLIBKBP-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 7.49
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 353.1387

PK$SPLASH: splash10-0udi-0339000000-108c0c75f3d9f3ba0a92
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  108.02077 308.0 127
  109.02743 37.0 15
  136.01538 125.0 52
  147.04788 18.0 7
  150.03049 25.0 10
  159.04254 175.0 72
  159.05653 20.0 8
  160.01047 23.0 9
  160.04582 30.0 12
  160.05518 20.0 8
  161.01726 23.0 9
  161.05106 18.0 7
  163.02934 20.0 8
  170.15515 19.0 8
  173.01614 18.0 7
  174.03067 21.0 9
  175.0341 35.0 14
  177.09122 58.0 24
  185.0238 61.0 25
  186.0318 24.0 10
  187.07233 41.0 17
  193.08339 22.0 9
  199.04149 20.0 8
  200.0873 73.0 30
  201.02385 18.0 7
  201.09415 20.0 8
  203.06995 55.0 23
  203.09692 18.0 7
  209.06108 20.0 8
  219.0948 18.0 7
  225.04633 20.0 8
  226.01727 18.0 7
  226.05479 20.0 8
  229.09204 39.0 16
  238.06561 20.0 8
  243.10345 166.0 69
  246.06848 23.0 9
  252.07181 20.0 8
  254.05022 27.0 11
  266.0629 57.0 24
  267.05615 41.0 17
  269.03754 31.0 13
  269.07657 20.0 8
  270.06128 27.0 11
  277.03986 18.0 7
  277.05069 30.0 12
  278.09604 27.0 11
  284.06503 19.0 8
  295.06143 41.0 17
  296.06738 52.0 21
  321.09863 44.0 18
  321.11099 75.0 31
  321.77286 18.0 7
  322.11679 20.0 8
  322.13187 21.0 9
  323.12878 58.0 24
  353.13824 2420.0 999
//