MassBank Record: BML00554

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(-)-Bilobalide; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: BML00554
RECORD_TITLE: (-)-Bilobalide; LC-ESI-QTOF; MS2; CE 20 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 0.470

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-03di-0900000000-e07ddb640f9e21759964
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  135.1158 85 9
  136.0495 255 26
  157.1184 50 5
  163.1122 9752 999
  163.151 341 35
  163.1994 101 10
  163.2322 133 14
  163.39 85 9
  163.435 53 5
  163.4767 67 7
  163.6614 54 6
  163.8551 53 5
  165.1283 827 85
  175.1082 139 14
  191.1101 147 15
  193.1222 1106 113
  201.0892 65 7
  219.1047 181 19
  237.1134 94 10
//