ACCESSION: MSBNK-RIKEN-PR302614
RECORD_TITLE: 3,4,5-Trihydroxystilbene; 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$NAME: 3,4,5-Trihydroxystilbene
CH$COMPOUND_CLASS: Stilbenes
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.247
CH$SMILES: OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-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 5.004367
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 229.0859207

PK$SPLASH: splash10-066r-1900000000-a0fb6d3776d00b34e27f
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  63.02334 48.0 48
  67.04427 41.0 41
  77.03914 132.0 132
  77.38113 29.0 29
  79.05009 81.0 81
  79.05531 29.0 29
  81.03276 34.0 34
  81.03694 41.0 41
  89.04033 30.0 30
  91.0216 44.0 44
  91.04902 96.0 96
  91.054 285.0 285
  94.04374 33.0 33
  95.23363 25.0 25
  97.96515 52.0 52
  105.07031 33.0 33
  107.04852 1000.0 999
  108.05029 25.0 25
  108.06127 66.0 66
  108.69622 36.0 36
  115.05836 111.0 111
  119.04891 28.0 28
  120.05438 59.0 59
  120.0635 39.0 39
  121.02868 98.0 98
  123.04288 45.0 45
  127.05195 40.0 40
  128.05656 28.0 28
  129.07278 44.0 44
  131.04555 28.0 28
  131.08389 25.0 25
  135.04596 59.0 59
  136.03496 69.0 69
  136.04196 41.0 41
  136.05396 88.0 88
  137.03896 30.0 30
  141.0692 171.0 171
  141.97646 45.0 45
  144.05885 34.0 34
  145.06783 23.0 23
  145.07536 62.0 62
  152.06441 113.0 113
  152.0768 33.0 33
  153.07468 429.0 429
  155.08432 83.0 83
  155.09706 28.0 28
  157.06078 70.0 70
  157.06821 132.0 132
  159.04738 26.0 26
  159.08366 30.0 30
  161.42233 45.0 45
  165.0687 755.0 754
  165.07507 298.0 298
  165.43867 25.0 25
  166.06474 41.0 41
  166.07625 120.0 120
  167.12666 26.0 26
  168.35617 28.0 28
  169.05426 45.0 45
  173.06168 89.0 89
  181.06314 169.0 169
  181.07573 28.0 28
  182.05045 70.0 70
  182.0739 62.0 62
  183.07611 70.0 70
  184.08507 28.0 28
  186.0643 41.0 41
  187.07242 34.0 34
  193.05414 32.0 32
  194.06786 25.0 25
  196.05544 25.0 25
  197.06447 50.0 50
  199.07449 34.0 34
  199.08897 28.0 28
  209.07076 39.0 39
  210.06551 37.0 37
  211.07417 56.0 56
  212.07411 47.0 47
  214.06593 72.0 72
  227.06693 65.0 65
//