MassBank Record: MSBNK-IPB_Halle-PB002411
ACCESSION: MSBNK-IPB_Halle-PB002411
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: 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0zmi-1900000000-9b0554a80fe8e8b94408
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
63.024 1232.387 122
65.003 1638.063 162
83.012 1187.312 117
93.034 928.214 91
95.014 120.534 11
96.022 110.751 10
107.016 6547.579 653
108.024 375.292 36
109.031 818.364 80
120.022 108.781 9
121.029 5202.003 519
124.016 235.960 22
125.024 183.539 17
133.030 104.741 9
135.042 155.927 14
136.017 139.332 12
139.042 719.533 70
145.032 144.908 13
147.042 158.865 14
148.019 144.140 13
149.025 955.259 94
151.004 10000.000 999
152.012 175.292 16
159.047 332.554 32
161.027 461.436 45
163.023 825.710 81
164.014 641.068 63
169.013 443.072 43
173.058 120.768 11
175.038 213.122 20
177.055 131.987 12
178.997 1031.719 102
183.045 207.446 19
185.057 129.316 11
187.038 327.312 31
193.010 220.134 21
199.035 148.247 13
201.051 359.599 34
203.031 171.052 16
205.046 145.576 13
211.038 311.619 30
227.037 437.396 42
229.051 267.346 25
243.035 318.865 30
245.050 454.090 44
255.032 191.419 18
273.043 131.786 12
301.040 208.748 19
//
system version 2.2.6-SNAPSHOT