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MassBank Record: PR308717

3,4,5-Trihydroxystilbene; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR308717
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: Annotation level-1

CH$NAME: 3,4,5-Trihydroxystilbene
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.247
CH$SMILES: OC1=CC=C(C=CC2=CC(O)=CC(O)=C2)C=C1
CH$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
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-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 NEGATIVE
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
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 227.07137

PK$SPLASH: splash10-004i-0890000000-51a52997d5a528fa055a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  65.03668 23.0 4
  77.03926 28.0 4
  93.03423 30.0 5
  107.04922 28.0 4
  115.05612 115.0 18
  117.03979 59.0 9
  118.03258 41.0 6
  119.04897 40.0 6
  127.54568 25.0 4
  128.21651 27.0 4
  131.05316 42.0 6
  136.85925 21.0 3
  141.06679 147.0 22
  141.0806 20.0 3
  142.71045 20.0 3
  143.04875 1528.0 234
  144.05476 262.0 40
  145.02716 41.0 6
  146.02751 18.0 3
  157.02597 21.0 3
  157.06512 225.0 34
  159.07906 410.0 63
  159.08714 121.0 19
  160.0773 25.0 4
  160.08537 31.0 5
  161.05644 21.0 3
  165.06129 20.0 3
  170.04466 19.0 3
  180.05424 20.0 3
  181.05949 109.0 17
  181.06876 72.0 11
  182.06171 30.0 5
  182.07053 147.0 22
  182.08446 38.0 6
  183.04002 21.0 3
  183.0804 497.0 76
  184.07825 80.0 12
  185.06038 1759.0 269
  186.06062 21.0 3
  195.05266 25.0 4
  198.71605 18.0 3
  199.07265 61.0 9
  199.08186 24.0 4
  212.04282 23.0 4
  225.05045 32.0 5
  225.06079 112.0 17
  227.07031 6531.0 999
//

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