MassBank Record: MSBNK-IPB_Halle-PB002412
ACCESSION: MSBNK-IPB_Halle-PB002412
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: 1761
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0829-8900000000-d5a528d6e21b618ea2b1
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
63.024 7137.554 712
65.003 10000.000 999
67.019 174.250 16
83.012 3144.554 313
93.033 4522.219 451
95.014 359.847 34
96.021 423.905 41
107.016 5295.365 528
108.024 1454.025 144
109.031 1544.172 153
115.057 159.084 14
117.034 392.937 38
119.015 252.095 24
120.023 258.034 24
121.030 5329.303 531
124.016 247.958 23
130.042 166.720 15
131.050 225.899 21
132.022 252.413 24
133.029 1100.859 109
134.037 153.251 14
135.045 519.673 50
137.025 193.340 18
139.041 1316.152 130
143.052 196.203 18
145.032 364.089 35
146.038 150.811 14
147.044 264.609 25
148.019 325.909 31
149.026 545.127 53
151.005 2414.890 240
155.053 176.371 16
157.034 155.054 14
158.040 369.817 35
159.048 573.231 56
161.027 906.777 89
162.035 149.857 13
163.009 459.964 44
164.014 228.020 21
169.019 211.793 20
171.046 184.855 17
175.038 195.885 18
177.056 180.295 17
182.036 174.992 16
183.043 361.650 35
187.038 191.643 18
199.036 288.154 27
211.039 241.065 23
227.035 439.389 42
243.034 173.931 16
//
system version 2.2.6-SNAPSHOT