MassBank Record: MSBNK-IPB_Halle-PB003662
ACCESSION: MSBNK-IPB_Halle-PB003662
RECORD_TITLE: Resveratrol; LC-ESI-QQ; MS2; CE:25 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2901
COMMENT: CONFIDENCE confident structure
CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: Natural Product; Stilbenes
CH$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$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000f-0900000000-2b750fcfd933ce8809f2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
41.000 41.874 3
81.000 10.687 0
93.000 43.225 3
107.000 21.669 1
115.000 202.918 19
117.000 525.463 51
119.000 225.573 21
129.000 19.208 0
139.000 20.396 1
140.000 27.811 1
141.000 355.444 34
142.000 13.147 0
143.000 10000.000 999
144.000 11.331 0
145.000 254.566 24
151.000 10.335 0
152.000 11.189 0
153.000 22.823 1
155.000 107.112 9
156.000 120.846 11
157.000 1060.259 105
159.000 1327.472 131
161.000 70.325 6
163.000 18.521 0
165.000 27.126 1
167.000 145.094 13
168.000 82.628 7
170.000 109.554 9
180.000 220.436 21
181.000 1252.877 124
182.000 1606.068 159
183.000 1240.432 123
184.000 253.576 24
185.000 6321.836 631
195.000 17.647 0
196.000 26.639 1
197.000 21.583 1
198.000 22.134 1
199.000 49.083 3
208.000 39.391 2
209.000 45.379 3
212.000 63.555 5
224.000 13.624 0
225.000 246.302 23
226.000 34.944 2
227.000 1969.671 195
//