ACCESSION: MSBNK-Fiocruz-FIO00542
RECORD_TITLE: Forskolin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (Created 2013.04.08)
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] CB247_Forskolin_neg_30eV_000046.txt

CH$NAME: Forskolin
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₂₂H₃₄O₇
CH$EXACT_MASS: 410.23045
CH$SMILES: CC(=O)O[C@@H]([C@@H](O)1)[C@@](C)(O3)[C@](O)(C(=O)C[C@](C)(C=C)3)[C@@](C)([C@@H](O)2)[C@]([H])(C(C)(C)CC2)1
CH$IUPAC: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
CH$LINK: CAS 66575-29-9
CH$LINK: KEGG C09076
CH$LINK: KNAPSACK C00003416
CH$LINK: NIKKAJI J22.273I
CH$LINK: PUBCHEM 11268
CH$LINK: INCHIKEY OHCQJHSOBUTRHG-KGGHGJDLSA-N
CH$LINK: COMPTOX DTXSID8040484

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$FOCUSED_ION: BASE_PEAK 153.091900
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zgi-0895000000-d5ffd6e415b7071865cd
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  123.045100 318.000000 141
  124.051600 121.000000 54
  125.060500 282.000000 125
  135.081600 136.000000 60
  139.076000 415.000000 184
  151.111900 107.000000 47
  153.091900 2255.000000 999
  154.095400 206.000000 91
  161.133700 138.000000 61
  167.107500 148.000000 66
  179.107600 369.000000 163
  180.078700 432.000000 191
  181.085300 144.000000 64
  191.143700 162.000000 72
  192.078500 105.000000 47
  195.102800 132.000000 58
  205.123600 1460.000000 647
  206.126100 280.000000 124
  207.138700 168.000000 74
  213.112400 113.000000 50
  215.144000 113.000000 50
  217.123600 152.000000 67
  219.139600 115.000000 51
  232.110800 471.000000 209
  235.134200 201.000000 89
  245.154800 130.000000 58
  257.154700 349.000000 155
  261.149700 196.000000 87
  271.170700 269.000000 119
  273.150600 187.000000 83
  275.165500 671.000000 297
  276.167700 129.000000 57
  281.138300 110.000000 49
  291.159800 157.000000 70
  293.175800 537.000000 238
  295.170800 107.000000 47
  313.181100 729.000000 323
  314.184800 207.000000 92
  331.191400 576.000000 255
  332.195800 178.000000 79
  349.202100 736.000000 326
  350.205200 193.000000 86
  367.212700 1032.000000 457
  368.216100 216.000000 96
//