MassBank Record: MSBNK-IPB_Halle-PB006263
ACCESSION: MSBNK-IPB_Halle-PB006263
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2101
COMMENT: CONFIDENCE confident structure
CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: Natural Product
CH$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$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0910000000-2cac03dc9e9b045fdf23
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
103.223 10.010 0
105.067 10.010 0
107.048 280.280 27
108.050 10.010 0
110.032 10.010 0
115.054 370.370 36
116.075 10.010 0
117.031 10.010 0
117.065 90.090 8
117.078 10.010 0
117.934 10.010 0
119.048 420.420 41
120.036 10.010 0
120.057 1201.201 119
121.029 670.671 66
121.063 50.050 4
122.027 20.020 1
123.044 540.540 53
124.010 10.010 0
124.055 20.020 1
126.042 10.010 0
126.787 10.010 0
127.053 150.150 14
128.061 180.180 17
129.068 310.310 30
129.116 10.010 0
130.076 80.080 7
131.048 280.280 27
131.087 190.190 18
131.927 10.010 0
132.055 90.090 8
132.086 40.040 3
133.065 90.090 8
134.036 10.010 0
134.065 30.030 2
134.436 10.010 0
135.043 3613.613 360
136.050 1701.702 169
137.020 60.060 5
137.042 10.010 0
137.057 110.110 10
139.055 150.150 14
139.729 10.010 0
140.058 50.050 4
141.069 1411.411 140
142.072 120.120 11
143.064 10.010 0
144.055 410.410 40
144.111 30.030 2
145.064 1011.011 100
145.079 10.010 0
145.096 30.030 2
145.923 10.010 0
146.074 90.090 8
146.923 10.010 0
146.956 10.010 0
147.045 270.270 26
147.651 10.010 0
148.049 10.010 0
150.065 10.010 0
151.057 50.050 4
152.061 430.430 42
152.918 10.010 0
153.069 2252.252 224
154.075 770.771 76
155.084 2082.082 207
155.122 10.010 0
156.088 150.150 14
156.741 10.010 0
156.948 10.010 0
157.064 660.661 65
158.073 290.290 28
159.078 520.520 51
159.097 20.020 1
160.052 280.280 27
161.023 10.010 0
161.060 230.230 22
163.050 70.070 6
163.582 10.010 0
163.934 10.010 0
163.980 10.010 0
164.065 100.100 9
164.925 10.010 0
164.971 10.010 0
165.069 10000.000 999
165.150 40.040 3
165.186 30.030 2
165.210 10.010 0
165.248 10.010 0
165.748 10.010 0
166.071 1461.461 145
167.067 60.060 5
168.054 940.941 93
168.986 10.010 0
169.063 450.450 44
170.070 70.070 6
171.044 130.130 12
171.077 60.060 5
172.044 50.050 4
172.086 40.040 3
173.061 320.320 31
173.091 10.010 0
174.056 10.010 0
174.090 20.020 1
175.045 10.010 0
176.064 10.010 0
177.951 10.010 0
179.047 10.010 0
181.063 1361.361 135
182.071 970.971 96
182.140 20.020 1
183.079 2702.703 269
184.083 470.470 46
184.105 10.010 0
185.059 130.130 12
185.132 10.010 0
186.066 210.210 20
187.071 280.280 27
188.081 20.020 1
188.101 20.020 1
192.055 70.070 6
192.463 10.010 0
193.064 1021.021 101
194.068 520.520 51
194.139 10.010 0
195.074 150.150 14
196.047 100.100 9
197.057 210.210 20
197.093 10.010 0
198.062 90.090 8
199.074 610.611 60
200.079 100.100 9
201.086 210.210 20
202.092 10.010 0
209.055 140.140 13
210.065 980.981 97
210.096 10.010 0
210.152 20.020 1
210.869 10.010 0
211.074 1971.972 196
211.149 10.010 0
211.281 10.010 0
211.314 10.010 0
212.080 710.711 70
212.164 10.010 0
213.055 340.340 33
214.060 300.300 29
215.069 10.010 0
219.049 10.010 0
226.057 30.030 2
227.068 430.430 42
227.092 10.010 0
227.170 10.010 0
228.075 490.490 48
228.141 10.010 0
229.083 640.641 63
230.086 80.080 7
230.930 10.010 0
231.093 30.030 2
240.057 10.010 0
241.572 10.010 0
252.355 10.010 0
256.936 10.010 0
263.904 10.010 0
276.579 10.010 0
290.046 10.010 0
313.102 10.010 0
357.678 10.010 0
370.852 10.010 0
385.850 10.010 0
424.196 10.010 0
491.078 10.010 0
535.609 10.010 0
565.663 20.020 1
573.603 10.010 0
//