ACCESSION: MSBNK-RIKEN-PR304267
RECORD_TITLE: trans-pterostilbene; 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: registered in RIKEN PlaSMA

CH$NAME: trans-pterostilbene
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C₁₆H₁₆O₃
CH$EXACT_MASS: 256.301
CH$SMILES: COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1
CH$IUPAC: InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
CH$LINK: INCHIKEY VLEUZFDZJKSGMX-ONEGZZNKSA-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 8.020467
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 257.1172208

PK$SPLASH: splash10-0udi-0900000000-7df1c1774f48cee41ab5
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  65.03999 57.0 57
  75.02646 11.0 11
  77.02925 11.0 11
  77.03927 115.0 115
  78.04129 13.0 13
  79.0506 43.0 43
  85.0261 15.0 15
  90.04611 48.0 48
  90.65792 10.0 10
  91.05306 113.0 113
  91.05724 77.0 77
  91.06752 15.0 15
  91.48104 12.0 12
  92.02663 16.0 16
  92.05845 12.0 12
  93.03082 12.0 12
  102.0518 15.0 15
  103.05631 72.0 72
  104.0608 13.0 13
  105.02868 33.0 33
  105.03159 13.0 13
  105.04209 11.0 11
  105.06298 14.0 14
  105.07126 50.0 50
  106.04481 10.0 10
  107.05037 180.0 180
  113.03693 14.0 14
  115.05381 168.0 168
  115.06458 16.0 16
  116.05078 18.0 18
  116.0583 36.0 36
  117.06951 15.0 15
  118.03736 18.0 18
  118.04411 11.0 11
  119.03889 15.0 15
  119.04964 56.0 56
  120.06448 16.0 16
  121.03098 27.0 27
  121.05843 19.0 19
  121.06551 27.0 27
  123.04113 10.0 10
  126.04968 12.0 12
  127.05418 150.0 150
  128.0545 38.0 38
  128.06325 269.0 269
  129.0683 43.0 43
  130.03973 14.0 14
  131.04553 46.0 46
  133.02408 41.0 41
  133.05641 12.0 12
  134.03819 17.0 17
  139.00328 13.0 13
  139.05403 62.0 62
  139.06126 13.0 13
  140.04674 21.0 21
  140.067 23.0 23
  141.0701 132.0 132
  141.08081 9.0 9
  141.29324 16.0 16
  142.0406 31.0 31
  142.07089 22.0 22
  143.04181 12.0 12
  143.05159 12.0 12
  143.09024 16.0 16
  144.04964 15.0 15
  144.05792 38.0 38
  150.0602 16.0 16
  151.05592 91.0 91
  151.15204 13.0 13
  152.02733 12.0 12
  152.06218 1000.0 999
  152.07776 15.0 15
  153.06993 619.0 618
  154.07231 113.0 113
  155.04625 44.0 44
  155.08685 10.0 10
  155.09445 10.0 10
  156.05296 18.0 18
  157.04996 15.0 15
  157.06401 99.0 99
  157.60712 10.0 10
  159.08763 15.0 15
  163.04996 34.0 34
  163.05827 27.0 27
  164.05206 68.0 68
  164.06119 127.0 127
  165.03508 30.0 30
  165.06779 578.0 577
  166.0677 46.0 46
  166.07684 73.0 73
  166.08775 14.0 14
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  167.08896 12.0 12
  169.06047 60.0 60
  169.07338 12.0 12
  170.06718 13.0 13
  170.0753 13.0 13
  171.04175 11.0 11
  171.04993 14.0 14
  171.07684 40.0 40
  176.06117 65.0 65
  177.06381 37.0 37
  178.0752 63.0 63
  178.08167 21.0 21
  178.58537 12.0 12
  181.03566 16.0 16
  181.05702 131.0 131
  181.06461 432.0 432
  182.0462 24.0 24
  182.05255 14.0 14
  182.07013 97.0 97
  183.07196 29.0 29
  183.07895 16.0 16
  184.04221 30.0 30
  184.07397 10.0 10
  191.04202 12.0 12
  193.06635 11.0 11
  194.06743 40.0 40
  195.06677 20.0 20
  197.05205 16.0 16
  198.06065 34.0 34
  198.06996 54.0 54
  207.08978 12.0 12
  209.0573 17.0 17
  209.06789 16.0 16
  210.07068 37.0 37
  211.01666 13.0 13
  211.07841 12.0 12
  212.07346 11.0 11
  226.06137 26.0 26
//