ACCESSION: MSBNK-RIKEN-PR309369
RECORD_TITLE: Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (Not validated); 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$NAME: Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (Not validated)
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₂₁H₂₂O₄
CH$EXACT_MASS: 338.403
CH$SMILES: O=C(C=CC=1C=C(C(O)=CC=1(OC))C(C=C)(C)C)C2=CC=C(O)C=C2
CH$IUPAC: InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3
CH$LINK: INCHIKEY KAZSKMJFUPEHHW-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 8.11
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 337.1443

PK$SPLASH: splash10-000i-0129000000-7d327a2e4ef74c17b127
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  92.02365 40.0 8
  92.02778 47.0 9
  93.03206 169.0 32
  120.01974 227.0 43
  120.04846 18.0 3
  121.02582 18.0 3
  128.06508 34.0 6
  136.04871 20.0 4
  136.32234 24.0 5
  143.07942 18.0 3
  145.02655 18.0 3
  148.04913 33.0 6
  151.03928 24.0 5
  156.05858 20.0 4
  158.03194 24.0 5
  159.08398 23.0 4
  160.05423 18.0 3
  161.06023 109.0 21
  162.06134 38.0 7
  162.07088 26.0 5
  163.06725 20.0 4
  171.04747 20.0 4
  172.05414 36.0 7
  179.05373 19.0 4
  185.05728 109.0 21
  187.03644 162.0 31
  187.07689 174.0 33
  188.08727 21.0 4
  200.07588 25.0 5
  201.09096 197.0 37
  202.0976 38.0 7
  206.14458 20.0 4
  209.05984 18.0 3
  213.05431 37.0 7
  214.06668 18.0 3
  217.12427 62.0 12
  229.08772 195.0 37
  230.08447 42.0 8
  230.10402 28.0 5
  243.10307 102.0 19
  244.10304 20.0 4
  245.08138 38.0 7
  253.03638 18.0 3
  262.10098 59.0 11
  267.07288 24.0 5
  268.07339 228.0 43
  269.08499 22.0 4
  270.0795 18.0 3
  274.06055 21.0 4
  277.12036 50.0 9
  279.09781 30.0 6
  281.07217 21.0 4
  282.08597 18.0 3
  289.0722 19.0 4
  289.08374 41.0 8
  290.0929 70.0 13
  291.08765 18.0 3
  291.1077 20.0 4
  305.10226 43.0 8
  305.12012 144.0 27
  306.1124 21.0 4
  306.12753 66.0 12
  306.1449 19.0 4
  307.09454 52.0 10
  307.108 29.0 5
  307.13019 40.0 8
  308.11096 18.0 3
  322.12335 18.0 3
  323.10788 26.0 5
  327.32147 22.0 4
  332.33701 18.0 3
  332.47025 21.0 4
  335.08981 19.0 4
  336.10864 20.0 4
  337.09494 22.0 4
  337.14383 5286.0 999
  337.17596 20.0 4
//