MassBank Record: MSBNK-IPB_Halle-PB004083
ACCESSION: MSBNK-IPB_Halle-PB004083
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:25 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: 3283
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$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0459000000-0d9988aa4ad6d4f3877f
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
69.000 34.957 2
81.000 12.262 0
93.000 58.637 4
95.000 19.505 0
99.000 17.092 0
101.000 22.250 1
107.000 20.448 1
109.000 93.856 8
111.000 248.246 23
117.000 23.572 1
121.000 217.983 20
123.000 36.919 2
127.000 43.215 3
131.000 41.694 3
133.000 15.235 0
135.000 39.770 2
137.000 778.675 76
145.000 57.962 4
149.000 170.769 16
151.000 11.158 0
153.000 981.828 97
155.000 63.085 5
157.000 25.790 1
159.000 26.069 1
161.000 113.662 10
163.000 195.063 18
165.000 1140.045 113
166.000 159.210 14
167.000 21.850 1
173.000 142.856 13
177.000 66.803 5
179.000 45.917 3
183.000 184.050 17
185.000 15.300 0
187.000 150.298 14
189.000 27.662 1
191.000 108.821 9
193.000 39.561 2
194.000 13.867 0
195.000 112.080 10
201.000 669.165 65
205.000 77.124 6
207.000 16.422 0
211.000 54.365 4
213.000 102.757 9
215.000 67.732 5
217.000 22.883 1
218.000 17.176 0
219.000 167.181 15
221.000 45.432 3
223.000 13.686 0
228.000 46.817 3
229.000 2143.804 213
231.000 17.844 0
232.000 14.272 0
233.000 17.201 0
235.000 18.599 0
239.000 51.120 4
241.000 14.594 0
243.000 15.988 0
245.000 16.189 0
247.000 307.287 29
257.000 1264.308 125
258.000 14.576 0
274.000 318.636 30
275.000 89.598 7
285.000 641.716 63
303.000 10000.000 999
//