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MassBank Record: BML00007

Skimmianine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML00007
RECORD_TITLE: Skimmianine; LC-ESI-QTOF; MS2; CE 10 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 1.048

CH$NAME: Skimmianine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H13NO4
CH$EXACT_MASS: 259.084458
CH$SMILES: COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
CH$IUPAC: InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
CH$LINK: CAS 83-95-4
CH$LINK: CHEMSPIDER 6502
CH$LINK: PUBCHEM CID:6760
CH$LINK: INCHIKEY SLSIBLKBHNKZTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90232116

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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 7.701
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 260
MS$FOCUSED_ION: PRECURSOR_M/Z 260.0918
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0090000000-0546245b50be26e33ced
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  184.0313 92 15
  199.0636 98 16
  216.0648 137 22
  227.0571 897 147
  245.0668 556 91
  260.091 6100 999
  260.1409 191 31
  260.1645 119 19
  260.2391 87 14
//

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