MassBank Record: MSBNK-IPB_Halle-PB004084
ACCESSION: MSBNK-IPB_Halle-PB004084
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3283
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$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0972000000-03a26fc17df5ae92e2bc
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
53.000 23.924 1
55.000 36.962 2
65.000 74.000 6
67.000 132.073 12
69.000 438.064 42
71.000 36.632 2
77.000 80.986 7
79.000 10.089 0
81.000 190.454 18
91.000 24.072 1
93.000 253.574 24
95.000 256.217 24
97.000 18.310 0
99.000 89.066 7
101.000 63.731 5
103.000 71.467 6
105.000 144.424 13
107.000 105.889 9
109.000 1046.814 103
110.000 84.832 7
111.000 936.263 92
115.000 158.013 14
117.000 260.279 25
118.000 19.699 0
119.000 56.534 4
120.000 16.815 0
121.000 1228.594 121
122.000 50.056 4
123.000 467.139 45
125.000 32.648 2
126.000 21.337 1
127.000 481.313 47
128.000 48.186 3
129.000 69.752 5
130.000 20.173 1
131.000 309.388 29
133.000 158.967 14
135.000 306.085 29
136.000 45.368 3
137.000 4203.310 419
138.000 24.823 1
139.000 110.580 10
140.000 15.355 0
143.000 36.021 2
144.000 57.617 4
145.000 664.815 65
147.000 86.509 7
149.000 780.901 77
151.000 95.273 8
152.000 20.824 1
153.000 6776.363 676
155.000 674.297 66
156.000 16.080 0
157.000 115.764 10
159.000 291.853 28
160.000 18.107 0
161.000 919.956 90
162.000 15.892 0
163.000 1315.859 130
165.000 4555.821 454
166.000 416.361 40
167.000 54.777 4
168.000 33.198 2
171.000 19.582 0
173.000 1457.940 144
174.000 99.537 8
175.000 57.488 4
176.000 19.665 0
177.000 393.774 38
178.000 23.702 1
179.000 379.881 36
181.000 17.160 0
183.000 1286.080 127
184.000 64.911 5
185.000 33.450 2
186.000 17.653 0
187.000 898.606 88
188.000 21.833 1
189.000 47.094 3
190.000 21.212 1
191.000 370.802 36
193.000 82.259 7
194.000 100.511 9
195.000 421.208 41
199.000 60.259 5
200.000 55.337 4
201.000 4263.311 425
202.000 44.112 3
203.000 68.799 5
205.000 329.635 31
207.000 161.873 15
211.000 387.720 37
213.000 365.792 35
215.000 290.138 28
216.000 26.520 1
217.000 74.536 6
219.000 686.482 67
221.000 191.014 18
225.000 11.608 0
228.000 573.228 56
229.000 10000.000 999
230.000 14.881 0
231.000 75.383 6
232.000 119.601 10
233.000 25.336 1
236.000 13.037 0
239.000 496.547 48
240.000 22.064 1
241.000 37.862 2
243.000 121.916 11
245.000 229.793 21
246.000 177.509 16
247.000 805.920 79
256.000 21.269 1
257.000 4583.329 457
258.000 110.964 10
259.000 14.731 0
261.000 23.861 1
267.000 84.902 7
269.000 49.769 3
273.000 39.034 2
274.000 1325.076 131
275.000 112.383 10
285.000 1608.889 159
286.000 81.659 7
301.000 18.499 0
302.000 17.201 0
303.000 9961.878 995
//
system version 2.2.6-SNAPSHOT