MassBank Record: MSBNK-Washington_State_Univ-BML01537
ACCESSION: MSBNK-Washington_State_Univ-BML01537
RECORD_TITLE: 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside; LC-ESI-QTOF; MS2; CE 10 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 0.735
CH$NAME: 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H30O14
CH$EXACT_MASS: 542.163556
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)OC(=O)C)O)O)O)O)O
CH$IUPAC: InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3
CH$LINK: CHEMSPIDER
4246047
CH$LINK: PUBCHEM
CID:5069226
CH$LINK: INCHIKEY
VJPARTQOILTISJ-UHFFFAOYSA-N
AC$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 10 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$CHROMATOGRAPHY: RETENTION_TIME 5.423
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 193
MS$FOCUSED_ION: PRECURSOR_M/Z 543.1709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052f-0930000000-1018772362845417d908
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
109.0262 134 90
111.0466 63 42
127.0387 122 82
129.0549 84 57
139.0356 26 18
145.0458 37 25
147.0627 69 46
169.0462 81 55
169.0558 30 20
187.059 185 125
187.1056 24 16
193.049 1484 999
193.0828 25 17
193.0949 28 19
205.0692 804 541
205.0933 35 24
205.1102 26 18
297.1058 22 15
315.1032 43 29
397.1125 22 15
//