ACCESSION: MSBNK-Washington_State_Univ-BML00473
RECORD_TITLE: Santonin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 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$SPLASH: splash10-00di-0910000000-f1340230b125bf5c95fa
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  131.0805 36 20
  135.0787 155 87
  145.1011 171 96
  158.0716 52 29
  161.0875 27 15
  161.1008 23 13
  172.0882 22 12
  173.0947 1777 999
  173.1267 47 26
  173.135 37 21
  173.217 28 16
  174.1019 41 23
  186.0999 28 16
  191.1074 25 14
  201.1234 162 91
  201.1403 28 16
  229.1171 44 25
  247.1431 75 42
//