ACCESSION: MSBNK-RIKEN-PR310775
RECORD_TITLE: Chalcone base + 3O, 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$NAME: Chalcone base + 3O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated chalcones
CH$FORMULA: C₂₀H₂₀O₄
CH$EXACT_MASS: 324.376
CH$SMILES: O=C(C=CC=1C=CC(O)=C(C=1)CC=C(C)C)C=2C=CC(O)=CC=2(O)
CH$IUPAC: InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3
CH$LINK: INCHIKEY TVUGLERLRIQATC-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 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 8.61
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 325.1434

PK$SPLASH: splash10-00b9-0394000000-f9c2d777b45d1308ae18
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  69.06904 19.0 24
  95.08273 19.0 24
  102.04567 17.0 22
  121.06471 26.0 33
  124.04812 22.0 28
  128.06174 17.0 22
  131.04614 26.0 33
  135.04449 20.0 25
  137.01787 33.0 42
  137.02507 129.0 164
  137.06508 19.0 24
  157.06201 23.0 29
  157.12592 17.0 22
  165.06967 18.0 23
  171.07951 45.0 57
  173.05734 41.0 52
  173.10049 20.0 25
  175.07915 26.0 33
  176.04706 19.0 24
  179.07922 19.0 24
  183.07201 22.0 28
  195.07932 17.0 22
  196.08109 19.0 24
  199.06648 67.0 85
  199.07829 62.0 79
  200.08113 27.0 34
  201.01657 18.0 23
  201.09412 36.0 46
  203.09708 74.0 94
  203.10449 39.0 49
  205.06955 18.0 23
  208.08775 38.0 48
  210.05154 18.0 23
  214.09911 19.0 24
  215.06293 20.0 25
  215.10892 23.0 29
  225.08153 17.0 22
  225.09354 23.0 29
  225.10562 20.0 25
  227.05986 17.0 22
  227.07129 60.0 76
  227.08496 28.0 35
  228.03798 17.0 22
  229.07533 21.0 27
  229.09019 19.0 24
  234.06602 17.0 22
  239.07053 20.0 25
  240.07198 18.0 23
  241.0894 31.0 39
  241.14305 18.0 23
  243.06723 17.0 22
  243.099 36.0 46
  251.06932 41.0 52
  251.07924 48.0 61
  253.0968 21.0 27
  254.09935 18.0 23
  257.07007 73.0 93
  257.0838 34.0 43
  267.09875 21.0 27
  267.44885 31.0 39
  269.07501 102.0 129
  269.08963 88.0 112
  269.5531 24.0 30
  270.07248 20.0 25
  270.08893 48.0 61
  271.09076 347.0 440
  271.10049 154.0 195
  271.11945 17.0 22
  272.095 44.0 56
  281.15594 23.0 29
  283.09885 25.0 32
  286.07083 28.0 35
  297.22946 18.0 23
  307.12415 20.0 25
  324.29199 18.0 23
  324.30392 20.0 25
  325.10956 19.0 24
  325.14166 788.0 999
  325.3374 18.0 23
//