ACCESSION: MSBNK-Washington_State_Univ-BML00020
RECORD_TITLE: Skimmianine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 7.701
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 227
MS$FOCUSED_ION: PRECURSOR_M/Z 260.0918
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0190000000-edfffb1ab3bc5116e00c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  156.0445 78 28
  184.0367 144 52
  199.063 596 213
  199.1029 35 13
  212.037 49 18
  216.0646 458 164
  227.0571 2793 999
  227.1144 38 14
  227.1307 39 14
  227.1957 37 13
  230.0439 260 93
  244.0586 157 56
  245.0678 695 249
  245.1017 38 14
  260.0922 648 232
//