MassBank Record: MSBNK-IPB_Halle-PB000661
ACCESSION: MSBNK-IPB_Halle-PB000661
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:55 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 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-016r-8900000000-7a10869ce89fa2c7828f
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
39.021 184.509 17
41.037 203.873 19
43.017 387.967 37
51.023 512.448 50
53.039 615.284 60
55.018 1273.859 126
63.021 335.615 32
65.037 6071.922 606
66.042 221.784 21
67.053 557.192 54
68.996 2533.195 252
71.012 104.426 9
77.036 10000.000 999
78.042 409.405 39
79.052 2209.544 219
80.057 106.846 9
81.032 1078.147 106
89.037 543.707 53
90.045 135.408 12
91.053 7309.820 729
92.058 338.520 32
93.033 177.040 16
94.042 390.041 38
95.049 1986.860 197
103.056 340.456 33
105.045 774.551 76
107.049 5132.088 512
108.052 187.275 17
115.053 3033.887 302
116.061 381.535 37
117.069 99.585 8
118.041 207.261 19
119.049 968.880 95
120.057 673.098 66
121.030 431.743 42
123.043 118.949 10
126.044 167.566 15
127.053 724.066 71
128.060 1798.755 178
129.068 576.764 56
131.049 642.462 63
139.051 2214.385 220
140.058 487.414 47
141.067 520.194 51
144.053 410.788 40
145.060 543.568 53
151.049 354.772 34
152.058 3172.891 316
153.065 2383.126 237
154.072 404.703 39
155.059 605.671 59
157.062 283.748 27
163.053 1189.488 117
164.061 2512.448 250
165.069 4943.983 493
166.072 352.490 34
168.057 440.318 43
169.062 194.882 18
181.065 2015.906 200
182.071 245.297 23
//