ACCESSION: MSBNK-RIKEN-PR310414
RECORD_TITLE: cis-resveratrol; 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-1

CH$NAME: cis-resveratrol
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.247
CH$SMILES: C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O
CH$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-UPHRSURJSA-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 5.59
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 229.08592

PK$SPLASH: splash10-004i-1980000000-321f3453ca0fc8831003
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  65.03621 49.0 16
  77.03352 62.0 20
  78.03423 21.0 7
  85.07626 20.0 6
  89.04183 36.0 12
  91.04562 42.0 14
  91.05425 202.0 65
  93.03033 21.0 7
  95.05126 47.0 15
  96.04946 24.0 8
  103.05504 58.0 19
  107.01791 20.0 6
  107.03445 23.0 7
  107.04535 242.0 78
  107.04939 541.0 174
  108.04875 23.0 7
  108.05267 41.0 13
  109.0265 37.0 12
  111.05222 23.0 7
  115.04986 20.0 6
  118.02339 21.0 7
  119.04726 350.0 113
  120.05665 190.0 61
  121.01941 21.0 7
  121.02745 33.0 11
  123.03982 18.0 6
  129.06384 19.0 6
  133.06046 20.0 6
  134.03461 41.0 13
  135.00517 20.0 6
  135.03087 37.0 12
  135.04349 856.0 275
  135.05571 18.0 6
  136.04778 75.0 24
  137.02419 17.0 5
  140.05891 28.0 9
  141.06357 40.0 13
  141.07271 67.0 22
  142.07137 27.0 9
  143.03127 20.0 6
  143.05032 18.0 6
  145.02704 40.0 13
  145.05754 20.0 6
  145.09952 24.0 8
  146.056 25.0 8
  152.06471 83.0 27
  153.07066 73.0 23
  154.06885 17.0 5
  154.07736 43.0 14
  155.07762 21.0 7
  155.08392 49.0 16
  157.06691 75.0 24
  158.07135 19.0 6
  158.07796 43.0 14
  161.05188 19.0 6
  162.10333 21.0 7
  164.05997 17.0 5
  165.0661 196.0 63
  165.07376 123.0 40
  166.07315 79.0 25
  168.06235 23.0 7
  171.08179 21.0 7
  173.03996 24.0 8
  173.05545 47.0 15
  173.98413 23.0 7
  174.10088 22.0 7
  181.04222 43.0 14
  181.05716 35.0 11
  181.07611 45.0 14
  182.07031 26.0 8
  183.06876 57.0 18
  183.07629 88.0 28
  183.08658 97.0 31
  184.04614 18.0 6
  193.06583 58.0 19
  197.0562 28.0 9
  200.76466 18.0 6
  201.09306 21.0 7
  210.06113 54.0 17
  210.07063 37.0 12
  210.07787 21.0 7
  211.07129 103.0 33
  211.08102 152.0 49
  212.07669 21.0 7
  213.05026 51.0 16
  213.05728 24.0 8
  214.05405 18.0 6
  227.0573 17.0 5
  227.06812 63.0 20
  228.05887 22.0 7
  228.07774 505.0 162
  228.44719 27.0 9
  229.03195 22.0 7
  229.041 17.0 5
  229.06531 35.0 11
  229.08516 3106.0 999
//