ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000170
RECORD_TITLE: Quercetin; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society
CH$NAME: Quercetin
CH$COMPOUND_CLASS: Natural Product; Benzopyran
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$LINK: PUBCHEM
CID:5280343
CH$LINK: INCHIKEY
REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021218
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 734.148 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 303.04993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zi0-0393000000-acd8c0ff694dd2729721
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
83.377533 2467.23877 2
84.856705 2597.986572 2
85.451431 2891.833496 2
93.033463 5611.109863 4
93.480858 2833.769531 2
100.445328 3039.23999 2
105.179283 3181.311035 3
107.011978 3895.106201 3
109.028023 16386.480469 13
111.007339 52172.253906 42
117.479103 2599.424561 2
121.028183 84834.351562 68
123.043892 6157.637207 5
127.038109 8931.414062 7
135.044205 7241.353516 6
137.023117 247225.140625 198
138.02652 4893.026855 4
145.064545 6916.159668 6
145.881287 3031.618164 2
147.043289 3269.060547 3
149.023071 88980.992188 71
153.018021 229691.90625 184
154.022125 7188.224121 6
156.526993 2726.162109 2
157.063766 6494.503418 5
159.042908 6718.572754 5
161.059464 67068.539062 54
163.038818 75068.023438 60
164.775772 3603.690918 3
165.018051 712296.9375 571
166.027969 26291.898438 21
173.059387 27873.925781 22
175.03952 4373.771484 4
177.0186 19533.525391 16
183.044235 16917.46875 14
185.059052 13148.470703 11
187.039001 39011.605469 31
188.437698 2923.941406 2
189.05481 3198.632568 3
191.033768 20198.441406 16
193.049316 10552.9375 8
194.023621 4029.336182 3
195.028763 77596.523438 62
201.054459 173918.765625 139
202.056183 6591.321289 5
205.049347 35795.253906 29
207.029343 5012.026367 4
211.038971 8979.331055 7
213.054626 74237.992188 60
213.61264 2591.081543 2
214.057083 4313.825195 3
215.033829 44269.386719 35
219.028778 49463.386719 40
220.066223 3094.349854 2
223.040909 3491.785645 3
228.041641 3780.37085 3
228.65593 5019.938965 4
228.898315 7523.017578 6
229.049408 1150833.875 922
229.200089 3898.339355 3
229.444595 3562.762451 3
230.052673 58909.242188 47
233.044189 11595.249023 9
239.034073 29062.140625 23
241.050461 13866.695312 11
243.028748 3993.534424 3
246.05191 6329.791504 5
247.060135 324868.71875 260
248.063736 15158.282227 12
256.573273 5911.269531 5
256.864441 9096.973633 7
257.044373 1245371.5 998
257.220856 5217.629883 4
257.515808 3976.83374 3
258.047363 79304.554688 64
259.416779 3194.420654 3
261.040924 6501.762695 5
267.028534 6072.290527 5
274.047089 206631.328125 166
275.054688 85666.726562 69
276.057404 5323.821777 4
284.830292 5010.85498 4
285.039246 601712.375 482
286.04245 37306.367188 30
302.45697 4240.601562 3
303.049774 632698.1875 507
303.453339 4724.719727 4
303.658844 3801.708252 3
303.822784 7202.182617 6
304.052979 1246279.875 999
304.282349 4114.010742 3
304.654175 4511.935059 4
316.210083 3676.86792 3
//
