MassBank Record: MSBNK-Washington_State_Univ-BML01831
ACCESSION: MSBNK-Washington_State_Univ-BML01831
RECORD_TITLE: 3-Hydroxy-3',4',5'-trimethoxyflavone; 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 1.257
CH$NAME: 3-Hydroxy-3',4',5'-trimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H16O6
CH$EXACT_MASS: 328.094688
CH$SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=CC=CC=C3O2)O
CH$IUPAC: InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3
CH$LINK: CHEMSPIDER
600227
CH$LINK: PUBCHEM
CID:688827
CH$LINK: INCHIKEY
MWFLTXAQDCOKEK-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.280
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 121
MS$FOCUSED_ION: PRECURSOR_M/Z 329.1020
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fe0-0490000000-e46321c261c9b20b062d
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
105.0342 26 107
115.0534 22 91
118.0407 34 140
121.0277 242 999
133.0285 28 116
134.0327 22 91
141.0719 24 99
150.0313 24 99
165.0685 20 83
169.0632 22 91
181.0596 61 252
185.0647 21 87
197.0594 89 367
200.0475 26 107
201.0504 65 268
209.0613 21 87
211.0343 40 165
211.074 46 190
225.0518 39 161
228.0409 20 83
229.0498 43 178
237.0549 65 268
239.0689 199 821
242.0585 24 99
243.063 58 239
252.0393 21 87
253.0487 134 553
255.0644 61 252
267.0669 87 359
268.0719 21 87
270.049 55 227
281.0455 50 206
285.0777 25 103
295.0587 26 107
299.0533 32 132
//