MassBank Record: MSBNK-IPB_Halle-PN000111
ACCESSION: MSBNK-IPB_Halle-PN000111
RECORD_TITLE: Quercetin; ESI-TOF; MS2; CE:15 eV; [M+H]+
DATE: 2011.03.19
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: standard
CH$NAME: Quercetin
CH$NAME: Xanthaurine
CH$NAME: Sophoretin
CH$NAME: Meletin
CH$COMPOUND_CLASS: Natural Product; flavonol
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.04265266
CH$SMILES: OC1=CC(O)=C2C(=O)C(O)=C(OC2(=C1))C3=CC=C(O)C(O)=C3
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: PUBCHEM
CID:5280343
CH$LINK: CAS
117-39-5
CH$LINK: INCHIKEY
REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021218
AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000
AC$CHROMATOGRAPHY: RETENTION_TIME 381.397 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
MS$FOCUSED_ION: PRECURSOR_M/Z 303.047
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: BASE_PEAK 153.017
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2
PK$SPLASH: splash10-0udi-0920000000-4d0945a7d8095c5a5862
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
91.052 32 32
103.053 32 32
105.038 45 45
107.043 44 44
109.028 125 125
110.036 36 36
111.010 52 52
115.054 80 80
117.068 62 62
121.028 169 169
123.042 61 61
127.051 91 91
128.058 50 50
129.069 28 28
131.050 79 79
135.040 45 45
137.023 441 441
145.064 203 203
153.017 999 999
154.020 80 80
155.047 233 233
157.060 28 28
161.063 33 33
163.038 50 50
165.019 90 90
166.024 31 31
173.057 142 142
179.033 46 46
183.039 121 121
184.048 44 44
187.037 94 94
200.044 39 39
201.053 280 280
202.054 36 36
211.038 48 48
228.041 39 39
229.049 367 367
230.045 53 53
239.029 43 43
257.040 69 69
285.037 29 29
//