MassBank Record: MSBNK-IPB_Halle-PB000643
ACCESSION: MSBNK-IPB_Halle-PB000643
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0aou-3900000000-bb14be278509155e8ce6
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
43.017 174.877 16
55.018 553.559 54
65.037 877.378 86
67.053 210.359 20
68.996 1147.992 113
71.011 120.507 11
77.037 2192.037 218
79.052 1425.300 141
81.032 482.382 47
91.053 5775.194 576
92.059 254.863 24
93.033 133.897 12
95.049 681.818 67
105.049 349.190 33
107.049 10000.000 999
108.053 331.818 32
109.028 290.345 28
110.036 119.098 10
111.044 137.315 12
115.054 772.375 76
117.069 138.020 12
119.050 755.814 74
120.058 1542.636 153
121.029 766.032 75
123.043 357.294 34
127.052 218.464 20
128.060 419.662 40
129.069 467.583 45
131.050 315.610 30
135.044 626.498 61
136.052 494.010 48
139.051 208.844 19
141.066 770.613 76
144.052 365.046 35
145.060 548.273 53
152.058 570.472 56
153.066 1538.055 152
154.074 522.199 51
155.080 887.245 87
157.063 227.097 21
164.061 536.998 52
165.069 5334.743 532
166.074 430.937 42
168.056 485.201 47
169.065 139.077 12
181.066 996.124 98
182.074 458.069 44
183.081 314.412 30
193.071 163.953 15
194.074 142.706 13
210.072 203.030 19
211.081 120.860 11
//