MassBank Record: MSBNK-IPB_Halle-PB000642
ACCESSION: MSBNK-IPB_Halle-PB000642
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 321
COMMENT: CONFIDENCE confident structure
CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: Natural Product; Stilbene
CH$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$LINK: KEGG
C03582
CH$LINK: PUBCHEM
CID:445154
CH$LINK: COMPTOX
DTXSID4031980
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052r-1900000000-d06e6e1c144b2d48b364
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
55.020 138.384 12
68.998 237.466 22
71.013 94.002 8
79.054 143.532 13
85.029 82.319 7
91.055 3200.537 319
95.051 304.163 29
107.050 8182.632 817
108.053 213.026 20
109.029 270.143 26
111.045 624.441 61
119.050 3692.927 368
120.058 1011.862 100
121.029 584.602 57
123.044 440.466 43
131.063 228.962 21
135.044 10000.000 999
136.050 1289.615 127
141.066 473.814 46
145.060 842.659 83
147.040 120.524 11
151.035 149.284 13
153.066 331.916 32
155.082 542.972 53
157.063 177.216 16
159.078 309.087 29
161.089 137.489 12
165.068 1816.473 180
169.064 141.159 13
171.044 135.788 12
173.073 279.543 26
183.079 1741.943 173
187.074 256.714 24
193.066 712.847 70
201.090 230.304 22
211.078 875.559 86
212.084 92.502 8
229.087 1865.936 185
230.091 104.454 9
//