MassBank Record: MSBNK-IPB_Halle-PB003661
ACCESSION: MSBNK-IPB_Halle-PB003661
RECORD_TITLE: Resveratrol; LC-ESI-QQ; MS2; CE:20 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2901
COMMENT: CONFIDENCE confident structure
CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: Natural Product; Stilbenes
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.07864
CH$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-OWOJBTEDSA-N
CH$LINK: PUBCHEM
CID:445154
CH$LINK: COMPTOX
DTXSID4031980
AC$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004r-0950000000-8e44b9aa58ac75282058
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
107.000 10.432 0
115.000 30.960 2
116.000 13.744 0
117.000 90.646 8
119.000 137.222 12
141.000 421.615 41
143.000 3769.117 375
145.000 212.337 20
155.000 25.051 1
156.000 30.796 2
157.000 773.443 76
159.000 1188.090 117
161.000 29.405 1
165.000 49.163 3
167.000 67.332 5
168.000 69.192 5
170.000 30.954 2
180.000 13.117 0
181.000 370.101 36
182.000 575.946 56
183.000 1750.303 174
184.000 88.108 7
185.000 7694.020 768
197.000 10.650 0
199.000 49.440 3
209.000 99.997 8
211.000 17.423 0
212.000 197.561 18
225.000 291.848 28
226.000 32.210 2
227.000 10000.000 999
//