MassBank Record: MSBNK-IPB_Halle-PB004102
ACCESSION: MSBNK-IPB_Halle-PB004102
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0910000000-350f78e2382f3fecc61a
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
63.000 28.748 1
65.000 180.097 17
83.000 218.763 20
93.000 118.511 10
95.000 18.744 0
107.000 1611.643 160
108.000 39.480 2
109.000 143.442 13
111.000 21.870 1
117.000 11.546 0
119.000 17.577 0
121.000 1666.957 165
123.000 20.696 1
124.000 10.643 0
125.000 76.527 6
133.000 11.329 0
135.000 12.017 0
136.000 42.893 3
141.000 14.552 0
143.000 20.996 1
145.000 10.097 0
147.000 74.196 6
149.000 327.236 31
151.000 10000.000 999
152.000 54.862 4
153.000 16.144 0
156.000 12.737 0
157.000 33.572 2
159.000 99.471 8
161.000 68.556 5
162.000 24.432 1
163.000 409.408 39
164.000 217.459 20
165.000 27.826 1
167.000 45.827 3
169.000 10.900 0
171.000 24.671 1
173.000 40.643 3
174.000 13.470 0
175.000 157.246 14
176.000 14.442 0
177.000 47.397 3
179.000 3638.876 362
181.000 11.003 0
183.000 68.569 5
185.000 91.077 8
187.000 156.626 14
189.000 144.346 13
190.000 11.044 0
191.000 70.315 6
192.000 93.606 8
193.000 282.019 27
195.000 61.911 5
199.000 23.834 1
201.000 164.928 15
202.000 10.735 0
203.000 60.971 5
205.000 128.318 11
211.000 174.109 16
212.000 28.386 1
213.000 50.081 4
214.000 20.373 1
215.000 60.263 5
217.000 42.363 3
219.000 15.991 0
225.000 54.967 4
227.000 97.803 8
228.000 46.478 3
229.000 430.931 42
230.000 73.651 6
231.000 158.440 14
233.000 23.492 1
239.000 34.030 2
240.000 56.582 4
241.000 13.857 0
243.000 108.099 9
244.000 13.957 0
245.000 552.013 54
255.000 206.730 19
256.000 73.514 6
257.000 124.462 11
270.000 13.208 0
271.000 50.679 4
272.000 32.781 2
273.000 801.717 79
283.000 27.232 1
284.000 72.821 6
298.000 13.850 0
299.000 268.908 25
301.000 1534.730 152
//