ACCESSION: MSBNK-Fiocruz-FIO00234
RECORD_TITLE: Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 158.073000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4r-0900000000-28342f180048f187f30b
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  91.054200 2753.000000 88
  92.059200 401.000000 13
  103.053900 575.000000 18
  105.070100 4902.000000 157
  106.074600 530.000000 17
  107.085800 1531.000000 49
  109.065400 361.000000 12
  115.054600 6408.000000 206
  116.061700 1862.000000 60
  117.070100 2369.000000 76
  119.085900 940.000000 30
  120.057500 382.000000 12
  121.065100 992.000000 32
  127.054400 339.000000 11
  128.062500 3252.000000 104
  129.070300 8231.000000 264
  130.077700 5573.000000 179
  131.049600 2109.000000 68
  133.065100 752.000000 24
  134.072900 668.000000 21
  135.081000 25391.000000 815
  136.084400 2356.000000 76
  140.062500 1147.000000 37
  141.070200 2049.000000 66
  142.076800 409.000000 13
  143.085800 2289.000000 74
  144.057500 1797.000000 58
  145.065200 4152.000000 133
  146.072800 3596.000000 115
  147.078400 538.000000 17
  149.096600 1114.000000 36
  152.062300 453.000000 15
  153.070300 2119.000000 68
  154.077100 888.000000 29
  155.085800 3060.000000 98
  156.090800 449.000000 14
  157.065300 8208.000000 264
  158.073000 31110.000000 999
  159.079200 5566.000000 179
  160.085600 858.000000 28
  161.096400 952.000000 31
  171.080700 4482.000000 144
  172.087200 1346.000000 43
  173.096300 4442.000000 143
  174.100800 634.000000 20
  185.096600 529.000000 17
  186.103600 744.000000 24
//