ACCESSION: MSBNK-RIKEN-PR304261
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$SPLASH: splash10-0a4i-0590000000-1debec53f15ab47d6fb9
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  77.03717 7.0 7
  91.0531 32.0 32
  92.05664 7.0 7
  103.0539 6.0 6
  105.06944 46.0 46
  106.07404 6.0 6
  107.04746 21.0 21
  111.0434 26.0 26
  119.03901 8.0 8
  119.04845 31.0 31
  121.06255 18.0 18
  131.04831 6.0 6
  133.06522 105.0 105
  134.0625 6.0 6
  134.07001 15.0 15
  135.04164 8.0 8
  135.07578 13.0 13
  137.05257 7.0 7
  137.06018 36.0 36
  138.06541 9.0 9
  145.06593 17.0 17
  146.07356 7.0 7
  149.05731 33.0 33
  151.05159 5.0 5
  151.07269 12.0 12
  152.05994 17.0 17
  153.05951 7.0 7
  153.06671 17.0 17
  154.07651 6.0 6
  155.08774 10.0 10
  159.08279 17.0 17
  163.0735 11.0 11
  165.06624 44.0 44
  165.07883 11.0 11
  166.07246 15.0 15
  166.08206 13.0 13
  167.08101 6.0 6
  169.06355 6.0 6
  171.07866 22.0 22
  176.0594 6.0 6
  178.07747 6.0 6
  181.0574 18.0 18
  181.06522 53.0 53
  182.07167 37.0 37
  183.07883 22.0 22
  184.04289 5.0 5
  193.06508 10.0 10
  194.06544 7.0 7
  197.0553 8.0 8
  197.09666 13.0 13
  199.07384 20.0 20
  209.05458 7.0 7
  209.09619 6.0 6
  210.06573 35.0 35
  211.06412 6.0 6
  211.07578 26.0 26
  212.04445 5.0 5
  212.08101 6.0 6
  213.09308 9.0 9
  224.08856 16.0 16
  225.09276 47.0 47
  226.09613 44.0 44
  227.07587 20.0 20
  227.10661 13.0 13
  239.10759 8.0 8
  241.08229 7.0 7
  241.09322 6.0 6
  242.09311 51.0 51
  243.10437 6.0 6
  255.09947 8.0 8
  256.10846 79.0 79
  257.11639 1000.0 999
  257.16556 6.0 6
//