ACCESSION: MSBNK-Fiocruz-FIO00232
RECORD_TITLE: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB081_Santonin_pos_30eV_CB000033.txt

CH$NAME: Santonin
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₁₅H₁₈O₃
CH$EXACT_MASS: 246.12559
CH$SMILES: O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
CH$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/t8-,10-,13-,15-/m0/s1
CH$LINK: CAS 481-06-1
CH$LINK: CHEBI 16363
CH$LINK: KEGG C02206
CH$LINK: KNAPSACK C00003364
CH$LINK: NIKKAJI J6.172G
CH$LINK: PUBCHEM 5274
CH$LINK: INCHIKEY XJHDMGJURBVLLE-BOCCBSBMSA-N
CH$LINK: COMPTOX DTXSID7045312

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 173.096100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-cc875713ab75200e76a3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  117.070100 886.000000 14
  121.101300 754.000000 12
  131.085700 1488.000000 23
  135.080700 29219.000000 452
  136.084200 2537.000000 39
  143.085600 684.000000 11
  145.101400 15237.000000 236
  146.104800 1702.000000 26
  149.096300 7410.000000 115
  150.099700 786.000000 12
  155.085800 6364.000000 98
  156.089300 674.000000 10
  158.072800 16084.000000 249
  159.079500 5190.000000 80
  160.086700 1191.000000 18
  161.096200 6122.000000 95
  162.099700 730.000000 11
  171.080400 705.000000 11
  172.088000 2592.000000 40
  173.096100 64625.000000 999
  174.100800 8092.000000 125
  175.106100 703.000000 11
  186.104000 3470.000000 54
  187.109800 692.000000 11
  201.127300 5664.000000 88
  202.130900 791.000000 12
//