MassBank Record: MSBNK-Washington_State_Univ-BML01215
ACCESSION: MSBNK-Washington_State_Univ-BML01215
RECORD_TITLE: Daphnoretine Acetate; LC-ESI-QTOF; MS2; CE 40 ev; [M+CH3COOH-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 1.101
CH$NAME: Daphnoretine Acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H14O8
CH$EXACT_MASS: 394.068867
CH$SMILES: CC(=O)OC1=C(C=C2C=C(C(=O)OC2=C1)OC3=CC4=C(C=C3)C=CC(=O)O4)OC
CH$IUPAC: InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3
CH$LINK: CHEMSPIDER
1065583
CH$LINK: PUBCHEM
CID:1269245
CH$LINK: INCHIKEY
JGZOXTSCOZGQNQ-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.123
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 191
MS$FOCUSED_ION: PRECURSOR_M/Z 453.0822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-01p6-0913000000-98305fbfad61b4658858
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
135.0088 38 41
163.0032 743 798
163.0491 28 30
190.9966 930 999
191.0338 25 27
191.0518 26 28
193.9839 32 34
206.0176 58 62
251.0251 20 21
252.0418 124 133
252.0587 27 29
279.0365 21 23
308.0316 42 45
318.0264 26 28
336.0243 590 634
336.0692 54 58
351.0449 55 59
408.2148 23 25
//