ACCESSION: MSBNK-RIKEN-PR310748
RECORD_TITLE: Dihydrostilbene base + 3O, 2Prenyl; 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$NAME: Dihydrostilbene base + 3O, 2Prenyl
CH$COMPOUND_CLASS: Prenylated stilbenes
CH$FORMULA: C₂₄H₃₀O₃
CH$EXACT_MASS: 366.501
CH$SMILES: OC=1C=CC(=CC=1CC=C(C)C)CCC2=CC(O)=C(C(O)=C2)CC=C(C)C
CH$IUPAC: InChI=1S/C24H30O3/c1-16(2)5-10-20-13-18(9-12-22(20)25)7-8-19-14-23(26)21(24(27)15-19)11-6-17(3)4/h5-6,9,12-15,25-27H,7-8,10-11H2,1-4H3
CH$LINK: INCHIKEY UMBTUNCDJTWDLW-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 9.01
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 367.2278

PK$SPLASH: splash10-02t9-0449000000-447a9364dedc1ad0f399
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  70.07447 20.0 24
  91.05968 17.0 20
  105.06926 17.0 20
  107.05009 62.0 73
  108.00346 18.0 21
  115.05534 20.0 24
  121.06261 17.0 20
  121.06849 26.0 31
  132.05331 24.0 28
  133.06296 21.0 25
  133.07481 29.0 34
  137.04366 22.0 26
  137.06418 29.0 34
  145.05275 49.0 58
  145.06691 18.0 21
  147.04356 20.0 24
  149.0629 19.0 22
  151.07811 21.0 25
  159.04796 17.0 20
  162.09683 18.0 21
  165.06921 32.0 38
  173.10033 27.0 32
  175.0742 24.0 28
  175.1088 141.0 166
  175.11584 200.0 235
  176.10185 20.0 24
  176.11656 37.0 43
  177.10316 18.0 21
  187.12852 17.0 20
  191.10153 30.0 35
  191.11026 19.0 22
  197.05954 20.0 24
  201.08704 21.0 25
  202.08643 17.0 20
  203.10352 23.0 27
  204.11414 32.0 38
  209.09955 18.0 21
  227.09911 18.0 21
  233.10075 21.0 25
  243.10072 103.0 121
  243.17596 19.0 22
  243.94209 20.0 24
  244.1843 21.0 25
  253.09409 62.0 73
  255.10249 171.0 201
  256.09106 24.0 28
  256.10913 29.0 34
  257.08417 20.0 24
  259.09164 35.0 41
  259.10339 61.0 72
  260.80463 25.0 29
  269.10504 22.0 26
  271.09357 64.0 75
  271.11478 46.0 54
  272.08569 24.0 28
  283.1713 17.0 20
  291.13998 23.0 27
  295.09857 19.0 22
  297.13504 25.0 29
  299.13681 17.0 20
  299.15839 19.0 22
  299.1687 24.0 28
  301.11526 17.0 20
  304.74692 18.0 21
  311.16507 553.0 650
  312.15939 26.0 31
  312.17572 51.0 60
  313.10651 56.0 66
  313.11935 60.0 71
  313.16791 65.0 76
  327.15247 37.0 43
  328.17545 17.0 20
  351.15869 49.0 58
  352.16135 38.0 45
  367.21671 140.0 165
  367.23471 850.0 999
//