MassBank Record: BML00562



 (-)-Bilobalide; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML00562
RECORD_TITLE: (-)-Bilobalide; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.470

CH$NAME: (-)-Bilobalide CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H18O8 CH$EXACT_MASS: 326.100168 CH$SMILES: CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O CH$IUPAC: InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 CH$LINK: CAS 33570-04-6 CH$LINK: CHEMSPIDER 475104 CH$LINK: PUBCHEM CID:545839 CH$LINK: INCHIKEY MOLPUWBMSBJXER-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 3.463 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 163 MS$FOCUSED_ION: PRECURSOR_M/Z 325.0929 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-9cc57c07ce95a767174f PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 106.0417 180 162 107.0488 42 38 109.0647 118 106 119.0875 39 35 135.1173 47 42 163.1123 1108 999 163.1515 32 29 186.4603 24 22 //

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