MassBank Record: MSBNK-IPB_Halle-PB006262
ACCESSION: MSBNK-IPB_Halle-PB006262
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-002r-0940000000-07826509d63ca5c6ed72
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
101.085 10.010 0
104.141 20.020 1
106.926 10.010 0
107.049 250.250 24
111.043 80.080 7
112.962 10.010 0
113.213 10.010 0
115.051 20.020 1
115.077 10.010 0
117.070 20.020 1
117.932 10.010 0
118.038 10.010 0
119.048 790.791 78
119.092 10.010 0
120.056 830.831 82
120.127 10.010 0
121.028 520.520 51
122.031 20.020 1
122.063 30.030 2
123.043 530.530 52
124.044 30.030 2
126.044 10.010 0
127.054 40.040 3
128.060 20.020 1
128.499 10.010 0
129.069 70.070 6
129.099 10.010 0
130.078 20.020 1
130.113 10.010 0
131.048 180.180 17
131.082 130.130 12
132.046 10.010 0
133.063 100.100 9
133.102 20.020 1
134.145 10.010 0
134.601 10.010 0
134.919 10.010 0
135.043 10000.000 999
135.125 30.030 2
135.234 10.010 0
135.584 10.010 0
136.049 2032.032 202
136.625 10.010 0
136.986 10.010 0
137.023 110.110 10
137.055 110.110 10
138.035 10.010 0
139.053 10.010 0
140.069 10.010 0
141.069 850.851 84
141.084 10.010 0
141.953 10.010 0
142.002 10.010 0
142.069 70.070 6
143.085 120.120 11
144.055 180.180 17
144.953 10.010 0
145.063 1171.171 116
145.096 30.030 2
145.126 10.010 0
146.067 200.200 19
147.042 300.300 29
150.638 10.010 0
152.056 80.080 7
152.071 10.010 0
153.069 810.811 80
154.027 10.010 0
154.074 180.180 17
155.085 1271.271 126
155.142 20.020 1
156.088 110.110 10
157.064 370.370 36
158.047 10.010 0
158.072 110.110 10
159.079 600.601 59
160.050 120.120 11
160.082 110.110 10
161.055 50.050 4
161.093 290.290 28
162.098 10.010 0
163.062 10.010 0
163.787 10.010 0
163.938 40.040 3
164.060 10.010 0
164.948 10.010 0
165.069 4574.575 456
165.140 10.010 0
166.073 510.510 50
166.109 10.010 0
167.080 30.030 2
168.054 190.190 18
168.073 10.010 0
169.061 300.300 29
169.089 10.010 0
170.066 60.060 5
171.042 300.300 29
171.074 10.010 0
172.059 10.010 0
173.061 360.360 35
173.096 60.060 5
174.069 60.060 5
174.088 20.020 1
175.079 10.010 0
177.064 10.010 0
177.766 10.010 0
181.065 290.290 28
181.083 10.010 0
182.068 200.200 19
182.575 10.010 0
183.078 4014.014 400
183.165 10.010 0
183.248 10.010 0
184.082 460.460 45
184.977 10.010 0
185.056 160.160 15
186.066 180.180 17
186.883 10.010 0
186.964 10.010 0
187.070 650.651 64
187.277 10.010 0
188.072 80.080 7
193.062 1571.572 156
194.069 310.310 30
195.042 10.010 0
195.071 20.020 1
195.865 10.010 0
196.047 60.060 5
197.058 120.120 11
198.069 20.020 1
199.073 340.340 33
199.142 10.010 0
200.080 110.110 10
201.089 580.581 57
201.157 10.010 0
202.090 80.080 7
209.059 90.090 8
210.065 540.540 53
210.140 10.010 0
210.948 10.010 0
211.073 4084.084 407
211.119 10.010 0
211.171 10.010 0
211.508 10.010 0
211.728 10.010 0
211.966 10.010 0
212.022 10.010 0
212.078 770.771 76
212.172 10.010 0
213.057 230.230 22
213.083 20.020 1
214.061 520.520 51
214.143 20.020 1
215.064 40.040 3
215.953 10.010 0
216.016 10.010 0
219.046 10.010 0
225.020 20.020 1
226.077 10.010 0
227.000 10.010 0
227.068 790.791 78
227.338 10.010 0
228.075 890.891 88
228.145 10.010 0
229.083 9319.319 930
229.182 30.030 2
229.289 10.010 0
230.086 1251.251 124
230.155 10.010 0
231.055 20.020 1
231.084 80.080 7
231.117 10.010 0
249.013 10.010 0
250.933 10.010 0
279.052 10.010 0
281.758 10.010 0
286.037 10.010 0
317.059 10.010 0
322.527 10.010 0
323.915 10.010 0
330.370 10.010 0
347.239 10.010 0
364.976 10.010 0
393.336 10.010 0
597.376 10.010 0
990.990 20.020 1
//