MassBank Record: MSBNK-IPB_Halle-PB004103
ACCESSION: MSBNK-IPB_Halle-PB004103
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0910000000-ddd05c50a7b3c03051a4
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
63.000 194.424 18
65.000 654.870 64
83.000 623.223 61
93.000 303.361 29
95.000 21.198 1
96.000 19.623 0
107.000 2738.974 272
108.000 92.800 8
109.000 316.772 30
111.000 32.323 2
115.000 24.241 1
117.000 13.200 0
119.000 12.358 0
120.000 52.654 4
121.000 2973.354 296
123.000 85.096 7
124.000 115.642 10
125.000 172.081 16
129.000 23.045 1
130.000 29.560 1
131.000 37.240 2
132.000 19.976 0
133.000 54.852 4
134.000 15.959 0
135.000 91.858 8
136.000 51.289 4
137.000 26.447 1
139.000 12.033 0
142.000 22.920 1
143.000 54.241 4
144.000 25.118 1
145.000 84.017 7
146.000 30.334 2
147.000 122.055 11
148.000 61.661 5
149.000 508.463 49
151.000 10000.000 999
152.000 73.556 6
155.000 25.797 1
157.000 36.582 2
158.000 86.933 7
159.000 313.879 30
161.000 357.727 34
162.000 44.904 3
163.000 730.517 72
164.000 386.718 37
165.000 92.587 8
167.000 60.579 5
168.000 28.625 1
169.000 40.598 3
170.000 40.804 3
171.000 61.160 5
172.000 14.994 0
173.000 112.930 10
174.000 10.565 0
175.000 238.522 22
177.000 119.115 10
179.000 1417.761 140
182.000 26.927 1
183.000 130.907 12
184.000 30.119 2
185.000 106.042 9
186.000 28.429 1
187.000 356.066 34
189.000 149.542 13
190.000 32.884 2
191.000 24.076 1
192.000 52.957 4
193.000 249.459 23
195.000 17.902 0
196.000 10.974 0
197.000 24.050 1
198.000 10.015 0
199.000 90.206 8
200.000 28.193 1
201.000 309.578 29
203.000 139.847 12
204.000 10.203 0
205.000 124.661 11
209.000 12.199 0
210.000 18.561 0
211.000 305.246 29
212.000 44.715 3
213.000 107.248 9
214.000 68.295 5
215.000 56.744 4
216.000 44.010 3
217.000 108.387 9
224.000 10.523 0
225.000 121.608 11
227.000 204.447 19
228.000 58.437 4
229.000 287.418 27
230.000 89.193 7
231.000 34.813 2
232.000 18.144 0
233.000 47.251 3
239.000 39.731 2
240.000 69.481 5
241.000 23.953 1
243.000 476.041 46
244.000 59.377 4
245.000 652.749 64
254.000 33.014 2
255.000 97.046 8
256.000 59.549 4
257.000 44.041 3
271.000 47.438 3
272.000 55.540 4
273.000 237.905 22
283.000 19.324 0
284.000 104.718 9
299.000 84.985 7
300.000 36.795 2
301.000 176.475 16
//
system version 2.2.8-SNAPSHOT