MassBank Record: MSBNK-IPB_Halle-PB004101
ACCESSION: MSBNK-IPB_Halle-PB004101
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:20 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3301
COMMENT: CONFIDENCE confident structure
CH$NAME: Quercetin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.04265
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: INCHIKEY
REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5280343
CH$LINK: COMPTOX
DTXSID4021218
AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0915000000-7a3fb3aa5f4be69956d8
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
65.000 16.071 0
83.000 41.736 3
93.000 30.916 2
107.000 501.807 49
109.000 71.719 6
121.000 911.125 90
124.000 14.208 0
125.000 75.565 6
141.000 13.768 0
149.000 129.313 11
151.000 8360.817 835
152.000 15.381 0
159.000 32.867 2
161.000 21.355 1
162.000 14.697 0
163.000 145.831 13
164.000 87.745 7
171.000 20.880 1
173.000 15.169 0
175.000 55.376 4
177.000 14.821 0
179.000 6181.735 617
183.000 18.468 0
184.000 12.866 0
185.000 21.149 1
186.000 19.129 0
187.000 96.285 8
189.000 73.437 6
190.000 15.459 0
191.000 15.050 0
192.000 79.332 6
193.000 352.890 34
195.000 11.214 0
201.000 107.174 9
203.000 46.867 3
205.000 69.813 5
211.000 123.802 11
213.000 45.723 3
214.000 30.854 2
215.000 45.253 3
217.000 22.883 1
219.000 23.365 1
225.000 71.862 6
227.000 68.105 5
228.000 38.125 2
229.000 467.737 45
230.000 14.845 0
231.000 63.173 5
233.000 18.247 0
239.000 106.482 9
240.000 28.489 1
241.000 36.367 2
243.000 35.942 2
245.000 248.630 23
255.000 51.827 4
256.000 32.552 2
257.000 313.278 30
271.000 31.740 2
272.000 15.719 0
273.000 1161.434 115
283.000 14.696 0
284.000 42.843 3
299.000 151.125 14
300.000 23.392 1
301.000 10000.000 999
//
system version 2.2.6-SNAPSHOT