MassBank Record: MSBNK-IPB_Halle-PB000202
ACCESSION: MSBNK-IPB_Halle-PB000202
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ufr-0961000000-fb42c6414c6952f1e4b0
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
55.017 115.258 10
68.997 355.712 34
81.034 133.255 12
93.034 279.499 26
95.052 311.033 30
105.045 169.875 15
107.056 162.207 15
109.028 800.470 79
110.035 114.867 10
111.009 1353.678 134
115.054 163.302 15
117.066 288.498 27
121.028 1878.717 186
123.043 631.299 62
127.042 393.427 38
129.066 106.182 9
131.047 273.944 26
133.045 256.416 24
135.044 458.842 44
137.024 6027.387 601
138.029 155.712 14
139.048 119.405 10
143.050 106.495 9
145.061 672.692 66
149.026 708.059 69
151.042 101.565 9
153.018 9139.280 912
154.023 202.973 19
155.050 1052.426 104
157.066 168.153 15
159.045 242.332 23
161.060 649.139 63
163.043 1215.180 120
165.020 3715.962 370
166.028 555.790 54
173.058 1428.013 141
177.041 419.562 40
179.037 378.404 36
183.042 1637.715 162
184.052 130.829 12
185.062 95.383 8
187.042 833.333 82
191.051 445.462 43
195.033 362.363 35
200.048 117.762 10
201.056 3853.678 384
202.059 155.164 14
203.038 116.588 10
205.047 410.407 40
207.033 214.789 20
211.042 441.862 43
213.057 216.041 20
215.038 208.842 19
217.051 130.282 12
219.056 777.699 76
228.043 791.862 78
229.050 10000.000 999
230.054 419.092 40
232.038 238.889 22
233.046 154.695 14
239.035 645.618 63
245.046 270.579 26
246.055 200.861 19
247.063 1023.474 101
257.050 4154.147 414
258.055 263.302 25
274.049 1035.211 102
275.056 176.682 16
285.038 1323.161 131
286.043 124.804 11
303.050 6905.321 689
304.054 323.787 31
//