ACCESSION: MSBNK-Washington_State_Univ-BML00482
RECORD_TITLE: Santonin; 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 0.915

CH$NAME: Santonin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₈O₃
CH$EXACT_MASS: 246.125594
CH$SMILES: CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
CH$IUPAC: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3
CH$LINK: CAS 481-06-1
CH$LINK: CHEMSPIDER 4972
CH$LINK: PUBCHEM CID:5156
CH$LINK: INCHIKEY XJHDMGJURBVLLE-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 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 6.741
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 173
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-419e04b2cd10b6cf54fa
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  105.0686 30 35
  115.0542 25 29
  117.0676 38 45
  135.0792 292 343
  143.0837 27 32
  145.0993 263 309
  155.0848 92 108
  158.0722 143 168
  159.079 25 29
  160.0864 23 27
  161.0929 49 58
  172.0883 31 36
  173.0955 850 999
  173.1268 53 62
  174.1007 40 47
  183.1121 28 33
  186.1013 65 76
  201.1248 144 169
//