MassBank Record: MSBNK-Washington_State_Univ-BML01529
ACCESSION: MSBNK-Washington_State_Univ-BML01529
RECORD_TITLE: 2',6-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.008
CH$NAME: 2',6-Dihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O)O
CH$IUPAC: InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H
CH$LINK: CHEMSPIDER
600074
CH$LINK: PUBCHEM
CID:688661
CH$LINK: INCHIKEY
YCGXYGWBHFKQHY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50350941
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.464
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 117
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-5047a7173b36642307d3
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
101.0397 34 5
105.0342 40 6
107.0147 393 54
108.0206 357 49
109.0265 31 4
116.0244 45 6
116.9927 25 3
117.0346 7243 999
117.065 245 34
117.086 62 9
117.1019 36 5
117.1352 109 15
117.2082 27 4
117.2423 33 5
117.2835 23 3
117.3288 27 4
117.4282 30 4
117.4839 21 3
117.9216 23 3
132.7053 26 4
133.0288 206 28
135.0031 21 3
141.0312 24 3
143.0523 52 7
147.0102 64 9
151.0577 45 6
155.0513 39 5
157.0643 29 4
159.0452 22 3
160.0144 29 4
161.0228 34 5
167.0472 78 11
168.068 28 4
169.0633 150 21
177.02 37 5
179.0537 32 4
180.0545 71 10
181.0648 31 4
182.0406 42 6
183.0456 49 7
195.0426 72 10
195.0619 25 3
196.0519 36 5
197.051 57 8
197.0608 26 4
207.0497 41 6
208.0505 53 7
211.0429 28 4
223.0324 50 7
223.0432 97 13
224.0397 72 10
224.052 38 5
225.0513 20 3
235.0337 40 6
253.0499 25 3
//