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MassBank Record: BML80805

Austricine; LC-ESI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML80805
RECORD_TITLE: Austricine; LC-ESI-QTOF; MS; POSITIVE
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 0.759

CH$NAME: Austricine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H18O4
CH$EXACT_MASS: 262.120509
CH$SMILES: CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3
CH$LINK: CAS 10180-88-8
CH$LINK: CHEMSPIDER 5034805
CH$LINK: PUBCHEM CID:99114
CH$LINK: INCHIKEY YMUOZXZDDBRJEP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10906640

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 5.592
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-03di-0090000000-fa23f67844528f37c8d9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  263.1277765 331728 999
  285.109718 31123 94
//

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