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MassBank Record: BML00564

Austricine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML00564
RECORD_TITLE: Austricine; LC-ESI-QTOF; MS2; CE 40 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 0.759

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 5.595
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 183
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1132
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-9e97047e2c1c3b5bd975
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  170.0681 39 34
  172.0527 21 18
  181.07 32 28
  182.0746 26 23
  183.0816 1151 999
  183.1254 42 36
  191.4497 23 20
  195.0825 41 36
  197.0974 240 208
  199.1119 46 40
//

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