MassBank Record: MSBNK-IPB_Halle-PB006206
ACCESSION: MSBNK-IPB_Halle-PB006206
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1981
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$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0029000000-1e32d3a4d88d86d283a2
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
121.028 10.010 0
137.022 110.110 10
149.022 30.030 2
153.017 210.210 20
154.021 10.010 0
161.059 10.010 0
163.038 20.020 1
165.016 170.170 16
166.022 20.020 1
183.029 50.050 4
187.036 10.010 0
195.026 30.030 2
201.051 100.100 9
202.055 10.010 0
205.045 20.020 1
207.027 10.010 0
211.036 10.010 0
213.051 20.020 1
215.030 20.020 1
219.054 70.070 6
228.040 30.030 2
229.046 790.791 78
230.050 80.080 7
233.037 20.020 1
239.029 30.030 2
245.045 10.010 0
246.049 10.010 0
247.056 220.220 21
248.059 20.020 1
257.041 720.721 71
258.044 90.090 8
267.019 10.010 0
274.043 200.200 19
275.049 100.100 9
285.036 380.380 37
286.038 70.070 6
302.763 10.010 0
303.046 10000.000 999
303.423 10.010 0
303.633 10.010 0
304.049 1211.211 120
304.157 10.010 0
305.050 40.040 3
//