MassBank Record: MSBNK-IPB_Halle-PB000221
ACCESSION: MSBNK-IPB_Halle-PB000221
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 161
COMMENT: CONFIDENCE confident structure
CH$NAME: Quercetin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonol
CH$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$LINK: KEGG
C00389
CH$LINK: PUBCHEM
CID:5280343
CH$LINK: COMPTOX
DTXSID4021218
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zi0-1910000000-86be3c6959d182874340
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
53.036 221.580 21
55.016 618.382 60
65.037 538.565 52
67.017 691.078 68
67.055 394.518 38
68.996 3052.943 304
77.038 517.065 50
79.053 149.557 13
81.034 1064.096 105
83.014 122.319 11
89.037 117.764 10
91.051 368.852 35
93.032 358.103 34
95.049 612.470 60
97.028 305.294 29
103.053 415.614 40
105.042 957.807 94
107.048 480.382 47
108.021 260.414 25
109.028 1324.778 131
110.035 194.571 18
111.013 745.499 73
113.036 140.150 13
115.053 1736.092 172
116.060 182.881 17
117.067 1443.160 143
119.045 235.421 22
121.029 2567.858 255
122.034 155.603 14
123.043 949.610 93
124.020 127.627 11
125.023 150.766 14
126.040 269.686 25
127.049 2195.646 218
128.060 614.485 60
129.060 236.092 22
131.047 1252.083 124
133.025 234.883 22
135.042 553.615 54
136.017 255.845 24
137.025 5318.463 530
138.030 154.260 14
139.051 325.585 31
141.036 130.073 12
143.050 198.065 18
144.056 194.034 18
145.062 2058.586 204
147.042 233.271 22
149.029 413.061 40
150.031 116.111 10
151.039 109.567 9
153.018 10000.000 999
154.025 285.004 27
155.051 5959.419 594
156.055 260.414 25
157.063 170.250 16
159.044 500.806 49
160.054 207.471 19
161.053 739.586 72
163.043 694.975 68
165.021 674.953 66
166.028 151.572 14
171.046 200.484 19
172.053 110.750 10
173.061 1874.496 186
176.049 119.887 10
177.036 365.359 35
179.037 562.886 55
183.047 1699.812 168
184.055 474.335 46
187.044 1112.738 110
191.049 169.712 15
200.049 481.188 47
201.058 1811.341 180
203.037 511.825 50
211.043 714.055 70
217.053 247.648 23
219.044 179.656 16
227.036 143.375 13
228.045 735.152 72
229.053 3732.867 372
230.056 176.969 16
232.040 155.335 14
239.036 333.378 32
245.049 416.823 40
257.053 488.847 47
285.041 267.670 25
//
system version 2.2.6-SNAPSHOT