ACCESSION: MSBNK-Fiocruz-FIO00233
RECORD_TITLE: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 135.080700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4r-0900000000-dc8703710ac87a59fcc2
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  91.054300 1512.000000 39
  105.070100 2967.000000 77
  107.085900 1206.000000 31
  115.054500 1545.000000 40
  116.061700 713.000000 19
  117.070100 2138.000000 56
  119.085700 783.000000 20
  121.101500 1278.000000 33
  128.062100 786.000000 21
  129.070000 2417.000000 63
  130.077700 2774.000000 72
  131.085300 2578.000000 67
  133.101200 822.000000 21
  135.080700 38301.000000 999
  136.084100 3176.000000 83
  141.069600 563.000000 15
  143.085800 1796.000000 47
  144.057000 481.000000 13
  145.101300 8879.000000 232
  146.072700 2983.000000 78
  147.079000 586.000000 15
  149.096300 4730.000000 123
  150.099800 423.000000 11
  153.070000 1318.000000 34
  154.077500 606.000000 16
  155.085700 6444.000000 168
  156.090000 761.000000 20
  157.065000 2220.000000 58
  158.072800 35741.000000 932
  159.079100 7137.000000 186
  160.086500 1678.000000 44
  161.096000 3632.000000 95
  162.099800 392.000000 10
  171.080400 3085.000000 80
  172.087900 2445.000000 64
  173.096100 18399.000000 480
  174.100800 2846.000000 74
  186.103800 2493.000000 65
  187.109200 525.000000 14
  201.127300 800.000000 21
//